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121+ Interesting Dental Research Topics for Undergraduates

Did you know poor oral health can be linked to heart disease? It’s true! This surprising fact underscores the importance of dental research in maintaining overall health and well-being. 

Understanding the intricate connections between oral health and systemic conditions like heart disease highlights the critical role of research in advancing our knowledge and improving patient outcomes. 

In this blog, we will delve into various dental research topics tailored specifically for undergraduates, providing insights, resources, and inspiration to explore this fascinating field further. 

Whether you’re passionate about dentistry or simply curious about the intersection of oral health and overall wellness, join us as we uncover the exciting possibilities in dental research for undergraduates.

What is Dental Research Topic?

Table of Contents

A dental research topic is a subject of study within the field of dentistry that aims to explore, investigate, and analyze various aspects related to oral health, dental care, and dental treatments. 

These topics cover a wide range of areas, including but not limited to dental diseases, preventive measures, treatment methods, oral hygiene practices, dental technology advancements, and the impact of oral health on overall well-being. 

Dental research topics provide opportunities for scholars, researchers, and students to contribute to the advancement of dental science, improve patient care, and address current challenges in oral health care.

Importance of Dental Research Topics for Undergraduates

Dental research topics are essential for undergraduates for several reasons:

Skill Development

Engaging in dental research topics helps undergraduates develop critical thinking, problem-solving, and analytical skills essential for their academic and professional growth.

Contribution to Knowledge

Undertaking research allows undergraduates to contribute to the existing body of knowledge in dentistry, advancing the field and addressing emerging challenges.

Career Preparation

Research experience enhances students’ competitiveness for dental school admissions, graduate programs, and future careers in academia, clinical practice, or research institutions.

Practical Application

Research topics offer undergraduates the opportunity to apply theoretical knowledge gained in the classroom to real-world scenarios, fostering a deeper understanding of dental concepts and techniques.

Professional Networking

Engaging in research exposes undergraduates to collaboration with peers, faculty, and professionals, facilitating valuable networking opportunities within the dental community.

Popular Dental Research Topics for Undergraduates

Dental research topics for undergraduates encompass a wide range of areas within dentistry. Here are some examples across different subfields:

Dental Diseases

• The role of genetics in the development of periodontal disease.
• Strategies for early detection and prevention of dental caries.
• Investigating the link between diabetes and periodontal disease.
• Factors influencing the prevalence of oral cancer among different demographics.
• Impact of dietary habits on the occurrence of enamel erosion.
• Effectiveness of fluoride in preventing dental decay.
• The role of saliva in maintaining oral health and preventing diseases.
• Trends in the prevalence of temporomandibular joint disorders.
• Oral manifestations of systemic diseases: A comprehensive review.
• Investigating the relationship between oral health and overall systemic health.
• The effectiveness of probiotics in preventing oral infections.
• Psychological factors influencing dental anxiety and its management.

Dental Treatments

• Comparison of different types of dental implants: Materials, techniques, and success rates.
• Advancements in minimally invasive techniques for dental restoration.
• Comparative analysis of traditional braces versus clear aligners in orthodontic treatment.
• The role of lasers in various dental procedures: Benefits and limitations.
• Innovations in endodontic treatment: From rotary instruments to regenerative techniques.
• Efficacy of different whitening agents in professional and over-the-counter dental bleaching.
• The impact of COVID-19 on dental practice: Adaptations, challenges, and future implications.
• Investigating the use of stem cells in dental tissue regeneration.
• Comparative study of different materials used in dental restorations: Strength, durability, and aesthetics.
• Exploring the potential of 3D printing technology in prosthodontics and oral surgery.
• Patient satisfaction and outcomes following different types of orthognathic surgeries.
• Long-term success rates of various techniques in root canal therapy.

Oral Health Promotion and Education

• Effectiveness of school-based oral health education programs in improving children’s oral hygiene.
• Strategies for promoting oral health in underserved communities: Challenges and solutions.
• Role of social media and technology in disseminating oral health information.
• Impact of community water fluoridation on dental caries prevention.
• The role of parents and caregivers in establishing children’s oral hygiene habits.
• Cultural influences on oral health beliefs and practices: Implications for public health campaigns.
• Effectiveness of motivational interviewing in promoting behavior change for better oral health.
• Investigating the efficacy of school-based dental sealant programs.
• Oral health literacy among different populations: Assessments and interventions.
• The role of dentists in advocating for policies promoting oral health equity.
• Strategies for improving oral health outcomes among elderly populations.
• Integrating oral health education into primary care settings: Opportunities and challenges.

Dental Materials and Biomaterials

• Biocompatibility of dental materials: Assessing safety and long-term effects.
• Development of antimicrobial dental materials to prevent biofilm formation.
• Investigating the mechanical properties of novel dental composites.
• Bioactive materials in dentistry: Applications and clinical implications.
• Biodegradable materials for temporary dental restorations.
• Nanotechnology in dentistry: Potential applications and future directions.
• Development of remineralizing agents for the management of dental caries.
• Investigating the properties and applications of dental ceramics.
• Biomimetic materials in dentistry: Mimicking natural tooth structure for improved outcomes.
• Sustainable practices in dental material manufacturing and disposal.
• Advances in adhesive systems for bonding dental restorations.
• Biomechanical properties of dental implant materials: Enhancing stability and osseointegration.

Oral Microbiology and Immunology

• Microbiome of the oral cavity: Composition, dynamics, and role in health and disease.
• Host-pathogen interactions in periodontal diseases: Insights into disease progression.
• Immunological responses to dental biofilms and their implications for treatment.
• Role of probiotics in modulating oral microbiota and preventing dental diseases.
• Viral infections in dentistry: From herpesviruses to SARS-CoV-2.
• Impact of antimicrobial resistance on dental infections and treatment outcomes.
• Microbial ecology of dental plaques in different oral environments.
• Oral manifestations of HIV/AIDS: Diagnosis, management, and implications.
• Biofilm formation on dental implant surfaces: Prevention and management strategies.
• Innate and adaptive immune responses in oral mucosal diseases.
• Virulence factors of oral pathogens and their role in disease progression.
• Immunomodulatory properties of dental materials and their impact on tissue response.

Dental Public Health

• Epidemiology of dental diseases: Trends, disparities, and risk factors.
• Health promotion strategies for improving access to dental care in rural areas.
• Oral health inequalities among different socioeconomic groups: Causes and solutions.
• Cost-effectiveness of preventive dental interventions: A systematic review.
• Integrating oral health into primary care: Models of collaborative practice.
• Tele-dentistry: Opportunities and challenges for improving access to dental care.
• Oral health surveillance systems: Monitoring trends and assessing needs.
• Assessing the effectiveness of community water fluoridation programs.
• Role of dental professionals in addressing oral health disparities.
• Impact of environmental factors on oral health outcomes: Pollution, climate change, and urbanization.
• Dental workforce issues: Distribution, shortages, and workforce diversity.
• Oral health policies and advocacy: Strategies for promoting legislative change.

Pediatric Dentistry

• Early childhood caries: Risk factors, prevention, and management strategies.
• Behavior management techniques in pediatric dentistry: Evidence-based approaches.
• Oral health outcomes of children with special healthcare needs: Challenges and interventions.
• Dental trauma in children: Prevention, diagnosis, and treatment.
• Assessment of dental fear and anxiety in pediatric patients: Tools and interventions.
• Maternal and child oral health: Prenatal factors influencing dental health outcomes.
• Dental developmental anomalies: Diagnosis, management, and long-term implications.
• Effectiveness of fluoride varnish application in preventing dental caries in children.
• Impact of nutrition and dietary habits on pediatric oral health.
• Pediatric sedation techniques in dentistry: Safety, efficacy, and guidelines.
• Orthodontic considerations in pediatric dentistry: Early intervention and treatment planning.
• Pediatric dental emergencies: Management and prevention strategies.

Oral and Maxillofacial Surgery

• Outcomes of orthognathic surgery in patients with skeletal discrepancies.
• Management of impacted third molars: Indications, techniques, and complications.
• Reconstruction of maxillofacial defects following trauma or tumor resection: Surgical options and outcomes.
• Temporomandibular joint disorders: Diagnosis, management, and surgical interventions.
• Bone grafting techniques in implant dentistry: Approaches and success rates.
• Surgical management of obstructive sleep apnea: Role of maxillomandibular advancement.
• Surgical treatment options for cleft lip and palate: Multidisciplinary approaches and long-term outcomes.
• Surgical management of oral and maxillofacial infections: Antibiotic therapy, drainage, and debridement.
• Soft tissue augmentation techniques in aesthetic and functional maxillofacial surgery.
• Advancements in minimally invasive techniques for orthognathic surgery.
• Surgical management of facial trauma: Emergency interventions and long-term rehabilitation.
• Digital planning and navigation in oral and maxillofacial surgery: Enhancing precision and outcomes.

Dental Education and Training

• Effectiveness of simulation-based training in dental education: Skill acquisition and retention.
• Integration of digital technology into dental curricula: Challenges and opportunities.
• Peer-assisted learning in dental education: Impact on student performance and satisfaction.
• Interprofessional education in dentistry: Collaborative approaches to patient care.
• Continuing education requirements for dental professionals: Trends and implications.
• Assessment methods in dental education: Moving beyond traditional exams.
• The role of mentorship in shaping the career trajectories of dental students.
• Global perspectives in dental education: Cross-cultural experiences and challenges.
• Incorporating evidence-based practice into dental curricula: Strategies and outcomes.
• Tele-education in dentistry: Remote learning platforms and their effectiveness.
• Student perceptions of clinical experiences in dental education: Barriers and facilitators.
• Innovations in competency-based dental education: Assessing clinical proficiency and readiness for practice.

Dental Technology and Innovation

• Artificial intelligence in dentistry: Applications in diagnosis, treatment planning, and outcomes prediction.
• Virtual reality and augmented reality in dental education and patient care.
• Robotics in dentistry: Automation of procedures and precision in surgical interventions.
• Wearable technology for monitoring oral health behaviors and conditions.
• 3D printing in dentistry: Customization of dental implants, prostheses, and surgical guides.
• Digital smile design: Utilizing technology for aesthetic treatment planning and communication.
• Smart materials in dentistry: Self-healing, self-cleaning, and bioactive properties.
• Teledentistry platforms for remote consultations, monitoring, and patient education.
• Biomimetic approaches in dental materials design: Mimicking natural tooth structure and function.
• Nanomaterials in oral healthcare products: Enhanced delivery systems and therapeutic applications.
• Bioprinting of dental tissues and organs: Advancements in regenerative dentistry.
• Energy-based devices in dentistry: Laser therapy, photobiomodulation, and electrosurgery applications.
• Development of a Smart Toothbrush with Artificial Intelligence Integration.

These topics offer a comprehensive overview of the diverse areas within the field of dental research and provide undergraduates with a plethora of options for exploring their interests and making meaningful contributions to the discipline.

Current Trends in Dental Research

Several trends were prevalent in dental research. While there may have been further developments since then, here are some prominent trends at that time:

Biomimetic Dentistry

Mimicking natural tooth structure and function using advanced materials and techniques.

Tele-dentistry

Utilizing technology for remote consultations, monitoring, and patient education, especially amidst the COVID-19 pandemic.

Regenerative Dentistry

Developing therapies to regenerate dental tissues and promote natural healing processes.

Personalized Dentistry

Tailoring treatment plans based on individual patient characteristics, genetics, and preferences.

Minimally Invasive Dentistry

Emphasizing conservative approaches to preserve tooth structure and improve patient comfort.

Digital Dentistry

Integration of digital technology for diagnostics, treatment planning, and fabrication of dental restorations.

Nanotechnology

Utilizing nanomaterials for improved dental materials, drug delivery systems, and diagnostic tools.

Challenges in Dental Research Topics

Dental research, like any scientific field, faces its share of challenges. These challenges can span various aspects of the research process, from funding and resources to methodological complexities and ethical considerations. Here are some common challenges in dental research:

Funding Constraints

Limited financial resources hinder the initiation and continuation of dental research projects.

Access to Resources

Inadequate access to specialized equipment, materials, and facilities poses a barrier to conducting comprehensive research.

Recruitment of Participants

Difficulty in recruiting diverse and representative study populations affects the generalizability of research findings.

Ethical Considerations

Navigating ethical complexities, such as informed consent and privacy concerns, adds challenges to dental research.

Interdisciplinary Collaboration

Facilitating collaboration between dental professionals, researchers, and other disciplines is essential but often challenging.

Translation of Research into Practice

Bridging the gap between research findings and clinical implementation remains a significant challenge in dental research.

The exploration of dental research topics holds immense promise for advancing oral health care and addressing multifaceted challenges within the field. 

From unraveling the mysteries of oral diseases to pioneering innovative treatments and technologies, dental research serves as the cornerstone of progress and improvement in patient outcomes. 

Despite facing various challenges such as funding constraints and ethical considerations, the pursuit of dental research remains crucial for enhancing preventive measures, refining treatment modalities, and promoting overall well-being.

By fostering interdisciplinary collaboration, embracing emerging trends, and prioritizing the translation of research findings into practice, the dental community can continue to drive impactful discoveries and advancements for the benefit of individuals worldwide.

1. How can I stay updated on the latest dental research?

Staying updated on the latest dental research can be as simple as subscribing to reputable dental journals, attending conferences, and following dental research institutions and experts on social media platforms.

2. What are some examples of emerging dental research topics?

Emerging dental research topics include genetics and oral health, biomaterials and tissue engineering, and microbiome studies, among others.

3. Why is dental research important for patients?

Dental research drives innovation in oral healthcare, leading to improved treatment outcomes, personalized care, and enhanced preventive strategies for patients.

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A Concise Review on Qualitative Research in Dentistry

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Qualitative research collects non-numerical data that explores human behaviour, attitudes, beliefs and personality characteristics unamendable to quantitative research. The qualitative research questions are open-ended, evolving and non-directional. The study design is flexible and iterative. Purposive sampling is commonly used. The sample size is determined by theoretical saturation. Data collection is generally through in-depth interviews, focus groups and observations. Qualitative research commonly uses thematic analysis and framework analysis, although there is no consensus on analysing qualitative data. The reporting format can be comprehensive, a summary, developmental or selective, subject to the research question. Qualitative research’s potential functions are to describe the form or nature of what exists (contextual), to examine the reasons for or associations between what exists (explanatory), to appraise the effectiveness of what exists (evaluative), and to aid the development of strategies (generative). Qualitative research can be time consuming to conduct because it explores evolving questions; difficult to generalise because it recruits limited participants; and arduous when it comes to making systematic comparisons because responses are subjective. However, qualitative research can provide depth and detail, create openness, simulate people’s individual experiences and avoid pre-judgements. This concise review provides an overview and suggestions for dental researchers when conducting a qualitative study.

1. Introduction

The vast majority of dental research has been conducted in quantitative methodologies in nature [ 1 ]. Over the last few decades, along with the rise of qualitative studies conducted in health services research, dental researchers recognized the significant role of qualitative research in dentistry. Qualitative research provides a new perspective of perceiving and exploring questions relevant to dental knowledge and clinical practice rather than quantitative methods alone [ 2 ]. It refers to a set of methodological approaches to interpret and understand social phenomena by exploring the subjects’ experience, behaviours, perspectives and characteristics within their natural setting. The form of realization can be interviews, fieldnotes, conversations, recordings, photographs and memos [ 3 ]. Thus, the data obtained in qualitative research are usually via text, audio or visual [ 4 ]. Although qualitative research has experienced a rise in the dental area, mostly in dental public health [ 5 ], both the awareness and understanding of qualitative research are still relatively limited among dental researchers. To help dental professionals who desire qualitative research and want to conduct a constructive and methodologically rigorous qualitative study, this paper provides an overview and suggestions for dental researchers in conducting a qualitative study.

2. Quantitative and Qualitative Research

Unlike quantitative research that aims to establish generalizable facts under controlled experimental settings, qualitative research primarily aims to provide a deeper, contextualized understanding of social phenomena through intensive studies of particular cases under natural settings [ 6 ]. The qualitative research domains are compared with quantitative research in Table 1 . Nevertheless, qualitative research should not be regarded as the opposite of quantitative research. Because of the differences in research nature, they address different research aspects based on the research problem [ 1 ].

Domains of quantitative research and qualitative research (Adapted from Ritchie et al., 2003; Masood et al., 2010; Bower et al., 2007 [ 3 , 4 , 5 ]).

3. Conducting a Qualitative Research

Qualitative research typically has been used to explore unanticipated issues and involves an element of unknown [ 7 ]. Qualitative studies’ central tenants are interpreting the meaning people attached to their experience and studying people in their natural settings. Different researchers have different beliefs of the social reality and philosophical traditions behind qualitative research. Moreover, researchers themselves’ position within the study context and their relationship with study participants can be varied along with the study’s purposes changing over the course of the research. These fundamentals of qualitative research have decided there is no single standard way of conducting it [ 3 ]. Figure 1 is a research cycle for conducting qualitative studies. Iterative designing and continuous reviewing are essential for effective qualitative research. Detailed information for each step will be explained in further context.

Research cycle of qualitative studies (Adapted from Ritchie et al., 2003; Hennink et al., 2020 [ 3 , 8 ]).

The starting point is usually the researchers’ intention to explore a social phenomenon, which will then be broken down into specific research questions or objectives. The conceptual design period involves tasks such as choosing the data collection method; selecting research populations, samples and sites; and choosing the data analysis method. After obtaining ethical approval, the study logically moves from conceptual design period to its field application period. Field application comprises core elements including participant recruitment, research instrument design and data collection. Through systematically analysing the collected data and making explanatory interpretations, the findings can be generalised [ 8 ]. The relationships among these three periods are iterative, each should inform and be informed by the other two. Qualitative research provides the flexibility to compare the inductive findings with the original conceptual design to discern the contribution and make refinements. Therefore, researchers are recommended to leave enough time for reflection so they can address emerging issues throughout the qualitative research process [ 3 ].

Since there is a lack of a gold standard in conducting qualitative research, it is vital to ensure the quality and rigor of the research. Several Appraisal frameworks have been generated to assess the quality of qualitative research [ 9 ]. One of the frameworks in appraising qualitative research in healthcare systems is the “Quality in Qualitative Evaluation: A framework for assessing research evidence”, produced by Spencer and collogues on behalf of the UK cabinet office [ 10 ]. This framework contains four guiding principles and 18 appraisal questions to assist quality assessment. These frameworks should be applied flexibly and avoid being over-prescriptive to achieve an informed judgement on qualitative research [ 5 ].

3.1. Identify the Research Topic and Define the Research Questions

A clearly identified research topic is essential for a qualitative study. There are several pathways to identifying a research topic. Usually, the starting point is the researcher’s interests or hunches from under-explored areas within their professional field. Researchers can also take inspiration from their daily life activities or the population who has a direct experience on the issue, which is the so-called “user involvement” [ 11 ]. Another way of identifying a research topic is called commissioned research, which refers to those studies of which the commissioners (i.e., stakeholders, funder) identifies the initial ideas.

The initial research topic will be narrowed down to more specific and detailed research questions/objectives through reviewing existing theory and literature. For qualitative research, the research questions should be open-ended, evolving and non-directional, which often includes one central question and several sub-questions. Each defined central question can have a series of “sub-questions” following them. The sub-questions fall under the umbrella of the central research questions, but indicate any clarifications and parameters of the research. Defining clear and relevant research questions are essential for qualitative research since the data collection method and the steps that follow it all depend upon the research topic and questions [ 12 ]. Qualitative research also provides the facility of refining research questions during the data collection and analysis process.

3.2. Sampling Method

By contrast with statistical probability sampling in quantitative research, purposive sampling is the most robust sampling method in qualitative research. Units are chosen on purpose to reflect their particular characteristics relevant to the study topic [ 13 ]. Meanwhile, qualitative sampling is intended to cover all of the subject matter’s relevant key parameters and possess enough diversity within each criterion to allow in-depth exploration. The sample size in qualitative research is relatively small, which is determined by theoretical saturation [ 14 ]. This means the sampling will stop at the point when increasing the sample size would no longer contribute to new evidence. This scale of sample size facilitates the detailed exploration of each sample and maximizes the usefulness of the data collected [ 9 ].

The first step of purposive sampling is to decide the study population and the sample frame. The study population in qualitative research usually involves people at some stages, but it is also possible to include records, images and documents [ 15 ]. The next step is to set purposive selection criteria and prioritize them based on the research topic and questions. Since the context is already known, it is also necessary to decide the study’s locations to make it more salient to participants. Finally, it is helpful to design a sample matrix with the purpose of setting quotas for final participant selection. The process of drawing a sample matrix is basically mapping out previously determined selection criteria (vertically and horizontally) and assigning appropriate numbers of units in each yielded cell [ 3 ].

3.3. Data Collection

In-depth interviews, focus groups and observations are the most commonly used methods for data collection in qualitative research. The choice of different methods depends on a number of issues, such as the research topic, study population, the nature of data and practical issues such as accessibility, social context and the sensitivity of the subject matter [ 3 ]. A comparison of three data collection methods is displayed in Table 2 . The different steps in conducting three data collection methods are displayed in Table 3 .

Data collection by in-depth interview, focus group and observation (Adapted from Ritchie et al., 2003; Masood et al., 2010; Bower et al., 2007 [ 3 , 4 , 5 ]).

Steps in conducting in-depth interview, focus group and observation (Adapted from Ritchie et al., 2003 [ 3 ]).

3.3.1. In-Depth Interview

The in-depth interview, one of the core qualitative research methods, is the most frequently used and well-established qualitative data collection method in healthcare settings [ 1 ]. Different from the well-structured interviews in quantitative research, in-depth interviews are usually semi-structured with several pre-planned open-ended questions and follow progress-based probing questions [ 16 ]. The power of an in-depth interview is allowing the research topic to be explored from a participants’ perspectives in depth and detail [ 17 ].

There is no single standard way of conducting in-depth interview, but it usually contains six steps [ 3 ]. Before an interview starts, it is best to establish an initial rapport with the interviewee. Informed consent should be obtained after introducing the scope of the research and ethical principles. It is also helpful to emphasize for the interviewee that there is no standard correct answer for each question. Therefore, they can be more relaxing and honest to express. Collecting contextual background information at the beginning of the interview is necessary for reference and to set the tone. The sequencing of asking questions during the interview should be from easy to difficult, from mapping to probing. Leading questions should be avoided [ 18 ]. The interviewer should stay in an empathic but neutral stance when pursuing the breadth and depth of the coverage topic. At the end of the interview, please thank the participants and check whether they want to add something that was not covered in the interview. Audiotapes and audio-video tapes are the most common ways to record data. Sometimes it is also valuable to take “fieldnotes” about observations and ideas during the interview to help with the later data analysis [ 19 ].

3.3.2. Focus Group

The focus group is also a mainstream qualitative research method in the form of a group discussion on a particular research topic. This group discussion can be naturally occurring or composed by recruited participants [ 4 ]. A facilitator (usually the researcher) will be included in the discussion to moderate and monitor the process [ 20 ]. A focus group is suitable to use when capturing information generated through group interaction or when displaying a social context is needed. A focus group encourages participants to interact with each other within the collective context. This interactive dynamic process can trigger new ideas from the participants and encourage a deeper discussion of the research topic. The discussion group works synergistically to extract information from a series of issues in a relatively short time [ 21 ]. Another feature of the focus group is its spontaneity. It provides a more naturalistic setting to stimulate the progress of the ideas exchanged.

There are usually six steps in conducting a focus group discussion [ 3 ]. Before the first step, researchers need to decide on the group’s size and the members’ diversity. As the participants arrive, the facilitator can firstly welcome them for coming and then outline the scope of this discussion. It is also necessary to indicate the ground rules such as participants can step in to express themselves at any time, and that opinions are not right or wrong. Each participant’s individual introduction serves the purpose of building an initial rapport among them and provides background information for analysis. It is best for the opening topic to be neutral and general to prompt the discussion. During the main body of the discussion, the facilitator needs to maintain a balance between free-flowing discussion and covering all research relevant issues. To avoid an abrupt finish, the facilitator can signal in advance about the discussion beginning to close [ 3 ]. It is helpful to inform the participants about the data management method after the discussion.

3.3.3. Observation

The observational method is particularly suitable in following several situations where data is not entirely accessible through other methods: (a) discrepancies exist between what people do and what they say [ 1 ]; (b) naturally occurring and unconscious behaviours and (c) complex interactions involving an environment or physical context.

There are usually six steps in conducting an observation. Firstly, there is a range of issues to consider when selecting the research fields and gaining access to them [ 1 , 4 ]: (a) salient features relevant to the research topic, (b) observer and participants’ familiarization with sites, (c) the participants’ basic characters, (d) the time and frequency of observation, and (e) different priories according to different gatekeepers. The next step is to identify the participants. Before the observation period commences, it is vital to complete the background information such as the time, venue, observer, etc. During the observation, data recording can be in the form of fieldnotes, diagrams or visual records. Since it is difficult to record every detail because observation is ongoing, some researchers will choose to jot down their fieldnotes first. It is essential to establish an explicit indexing and logging system to manage these raw materials [ 3 ]. Before closing the observation, it is worthwhile recording any appeared sign for further activities. Due to the flexibility of the observation study design, the exact steps of an observation will vary depending on the research questions. Post-observation notes can be generated from the observer’s or participants’ perceptions. It is also worth noting that the researcher should not immerse themselves too much in the setting, which is called “going native.” “Going native” can cause a severe consequence in that they can prevent the research objectives being discerned [ 9 ].

3.4. Data Analysis

Qualitative research usually yields a large amount of data to analyse since the collected raw data only provides a description [ 4 ]. Interpreting and explaining data require the researcher to be able to do systematic searching and diligent detection. Data analysis often starts during or immediately after the data collection method to identify new themes for further investigation and sometimes also to refine the research questions [ 22 ]. Unlike quantitative research where statistical analyses are often used, qualitative research deals with enormous non-numerical data. That requires the researcher to employ a clear coding and indexing system in addressing the overall research questions. There are also computer-assisted qualitative data analysis (CAQDAS) packages that can help to organize, code and sort large amount of data [ 23 ].

Broadly speaking, there are two approaches to qualitative data analysis [ 24 ]: the deductive approach (framework analysis) and inductive approach (thematic analysis). Researchers need to choose a suitable data analysis method based on their research questions and the nature of their data. The deductive approach typically has been used in studies in which the researcher already had a predetermined framework to analyse the data. In comparison, the inductive approach derives the thematic framework from actual collected data rather than the predetermined framework. Thematic analysis is the most commonly used method in dental qualitative research [ 25 ]. The formal analysis process ( Figure 2 ) consists of two main stages and 10 key steps [ 3 ].

Formal data analysis process of qualitative research (Adapted from Ritchie et al., 2003 [ 3 ]).

In the data management stage, familiarization requires researchers to have an overview of the relevant content and topics within the data. To achieve this, researchers can conduct open coding on the transcripts by labelling detected phrases and making notes in the margins of transcripts [ 22 ]. An initial thematic framework can be constructed by listing, reducing and grouping previously detected topics into a set of themes and subthemes. Then the initial thematic framework can be used to index and sort all of the data obtained. Reviewing the data extracts facilitates refining the initial thematic framework. Generating a final thematic framework is a cyclical working process. Researchers are recommended to summarise and display their data extracts in a set of matrices. After data management, researchers need to tease out what will be the final findings by developing categories of extracted data, mapping the linkage within defined categories and explaining the particular way of linking [ 3 ].

3.5. Reporting Qualitative Research

Composing a qualitative research paper is similar to quantitative research: both consist of a title, an abstract, an introduction, objectives, methods, findings and discussion. The difference is that a qualitative research paper will be less regimented than quantitative research. Unlike quantitative research that provides hypotheses before testing, the hypotheses in qualitative research are generated through inductive reasoning based on the data collected [ 16 ]. The participants’ profiles will be detailed in the method section, along with the overview of the interview/discussion guide. The data analysis method is also stated with the underlying theoretical perspectives [ 23 ].

Decisions about how to report and discuss qualitative research findings should be guided by methodological positions underpinning the research topic [ 3 ]. The reporting format can be comprehensive, a summary, developmental or selective. No matter which format is chosen to report the findings, key challenges include how to structure the findings logically, map the coverage and diversity, appropriately display the illustrative material and combine qualitative findings with quantitative results. There are broadly two ways for writing the results and discussion parts of a qualitative research paper [ 26 ], namely (i) reporting key findings under each theme, followed by a separate discussion, and (ii) combining key findings and discussion into one section. When displaying the key findings, different levels of coding and how the information extracted led to the accounts should be described [ 23 ]. Depending on the types of data collected, different uses of illustrative material can be chosen, such as quotations, summaries, sections of researchers’ observational notes and photos.

3.6. Ethical Consideration in Qualitative Research

The interactive and flexible nature of qualitative research will inevitably increase the occurrence of ethical dilemmas. Consideration of possible ethical issues and the solutions to address them should start from early stages of study design [ 27 ]. For example, the data collection should be based on informed consent; the participants should be given the assurance of confidentiality and anonymity; the undue intrusion should be avoided with proportionate probing and exploration, etc. Researchers need to think from the perspective of their participants and establish a good rapport with them to conduct a high-quality qualitative research [ 3 ].

4. Functions of Qualitative Research in Dentistry

Compared with quantitative research, qualitative research can probe underlying values, beliefs and attitudes. In recent years, qualitative research has become popular in dentistry because it reveals insights that cannot be captured by quantitative research. The insights may be about the relationships between professional groups (i.e., dentists and dental teams) or between dental personnel and care receivers. To explore these social interactions, long-term observations and in-depth interviews can enhance the findings’ quality [ 28 ]. Qualitative research can offer insights into one’s lived experience as well (i.e., treatment experience). To achieve a higher level of understanding, researchers need to deeply focus on the meaning that participants attached to their experiences [ 27 ]. Besides, qualitative research is appropriate when investigating attitudes towards new policy, management or practices. The systematic watching and listening of participants in their natural setting can provide researchers useful information or different perspectives. There are four potential functions of qualitative research in dentistry: contextual, explanatory, evaluative and generative. These four functions are neither exhaustive nor mutually exclusive in that they can be used during different stages of the dental research process with different purposes. Table 4 displays some examples of dental research that contribute to each of these functions.

Examples of qualitative studies with contextual, explanatory, evaluative and generative functions.

4.1. Contextual

Contextual qualitative research is valuable in providing information about the form and nature of existing phenomena [ 3 ]. This kind of qualitative research allows the study population to describe how they perceive and understand the research topic in their own terms. Therefore, differing perspectives with specific details of social phenomena can be unpacked and explored [ 41 ]. Contextual qualitative research can provide descriptive and exploratory evidence in different ways, including defining the dimensions within a phenomenon, describing the features of the phenomenon, exploring the meaning that participants attached to the phenomenon and mapping the typologies. For example, the oral health beliefs among the Bulang ethnic minority group in China or how residents in rural Quebec perceive their oral health may not be easily revealed in epidemiological surveys, but can be explored in qualitative studies [ 29 , 31 ].

4.2. Explanatory

Given the facility to probe underlying values and beliefs, explanatory qualitative research can seek out the factors or influences that drive the occurrence of a specific phenomenon or associations between social phenomena [ 3 ]. It is also effective in identifying the motivations for people’s actions, which may indicate some explanatory or causal links between people’s thinking and decisions. Moreover, explanatory qualitative research can explore the context in which the phenomena occur, for example, it could investigate children’s quality of life in the context of living with cleft lip and palate [ 36 ]. Explanatory research can provide evidence in identifying the critical influences and in generating a higher level of understanding than contextual qualitative research.

4.3. Evaluative

Evaluative qualitative research is more concerned with issues related to policy making or organizational investigation. In dentistry, this kind of qualitative study is particularly adept at evaluating the performance of healthcare programs, services, products or interventions. Qualitative research can provide evidence on both the process (factors that shape a programme or service) and the outcomes (different types of effects or consequences). From this definition, it is possible to classify evaluation modes into formative evaluations and summative evaluation [ 42 ]. Formative evaluations seek the information to improve the programme, including the programme’s details, the dynamics of how things operate within the programme, theories underpinning the programme, the target population’s requirements and factors contributing to the programme’s successful delivery. In comparison, summative evaluations emphasize the different impacts of the programme including the effects of taking part in the programme and the influence of contexts in which interventions are provided on the programme’s effectiveness [ 3 ].

4.4. Generative

Generative qualitative research is useful for developing and generating new theories, concepts and hypotheses. It can also be effective in generating new strategies or solutions to persistent problems [ 1 ]. Knowledge generation is a collaborative process involving all participants with their own experiences and understanding. Thus, the key features of qualitative research allow the original and creative thoughts to be raised from the natural settings. The theories or strategies developed through this approach can have more benefits for those populations involved in the research, and the outcome will also have a more comprehensive application [ 43 ].

5. Conclusions

Qualitative research can provide depth and detail, create openness, simulate people’s individual experiences and attempt to avoid pre-judgements. Dental researchers need to ensure that qualitative studies are constructive and methodologically rigorous to maintain the clarity of data analysis. Effective qualitative research allows a greater spontaneity of views the participants raise and possesses the ability to continue probing for more nuanced information. Qualitative research possesses its own potential functions in serving different stages of the dental research process.

Author Contributions

Conceptualization: E.C.M.L. and C.H.C.; Resources: H.H.C., S.S.G. and C.H.C.; Writing—Original draft preparation: H.H.C., S.S.G. and C.H.C.; Writing—Review and editing: K.J.C., D.D. and E.C.M.L.; Supervision: E.C.M.L. and C.H.C. All authors have read and agreed to the published version of the manuscript.

This review received no external funding.

Institutional Review Board Statement

Informed consent statement, data availability statement, conflicts of interest.

The authors declare no conflict of interest.

Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Recent research trends in dentistry

Affiliations.

• 1 Centre of Studies in Paediatric Dentistry and Orthodontics, Faculty of Dentistry, Sungai Buloh Campus, University Technology MARA, Shah Alam, Malaysia.
• 2 Department of Pedodontics and Preventive Dentistry, Sharad Pawar Dental College, Wardha, Maharashtra, India.
• 3 Department of Pedodontics and Preventive Dentistry, NIMS Dental College, Jaipur, Rajasthan, India.
• PMID: 28492186
• DOI: 10.4103/0970-4388.206038

Research being an investigative process is employed to increase or revise the current knowledge. Scientific research involves the conduct of a methodical study to prove a hypothesis or give an answer to a specific question with the main aim of finding definitive answer. This paper aims to advance knowledge of research and develop interest in the postgraduate students. It also throws light on the existing and emerging research strengths within a "high-performance culture." The trends in dental research worldwide are looked at, in particular, a comparison between the publication status in two countries, namely India and Australia. The current themes in dental research are also discussed to facilitate future projects for the aspiring pediatric dentists. Stress is given to the importance of evidence-based dentistry as the current times call for high-quality and ethical papers which are devoid of plagiarism. The common reasons for failure of a research are explored and the strengthening factors are highlighted. Proper planning of a pertinent research project is beneficial to the researcher as well as the dental community.

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• Bibliometrics
• Dental Research / trends*
• Scientific Misconduct

Current Research in Dentistry

Aims and scope.

Current Research in Dentistry cover articles on evaluation, diagnosis, prevention, and treatment of diseases, disorders and conditions of the soft and hard tissues of the jaw, the oral cavity, maxillofacial area and the adjacent and associated structures and their impact on the human body. Current Research in Dentistry is an international, peer reviewed journal publish two times a year.

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Ethics and Bioethics as a research topic in Dentistry: a gap in the scientific knowledge

Bibliometric quantitative investigation in the website files of the International Association for Dental Research (IADR), through a search of the term/fragment "ethic". The presence of Ethics and Bioethics as a subject of dental research was negligible during the study period. There is a large gap in the production of scientific knowledge within this area, which may lead to repercussion both in academic as well as in performance of dental professionals.

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International Journal of Health Sciences and Research (IJHSR)

Background: This article focuses on ethics among dentists. Dental ethics would mean moral duties and obligations of the dentist towards his patients, professional colleagues and to the society. There are four basic principles which act as guidelines for decision making. Findings: Ethics forms an important part of a profession. The code of ethics prescribed by regulatory bodies as well as professional associations act as a guiding light in distinguishing between the right and the wrong, observing one"s duties and maintaining good interpersonal relationships.

Brazilian Journal of Development

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Dentists are one among the medical professionals who often encounter complex ethical issues. Playing the role of a health professional, business enterpriser and academician they often run into specific and conflicting ethical demands in practice and research. This cross-sectional study was conducted among dental professionals attached to educational institutions and private practitioners. A total of 95 participants, including private practitioners, faculty members, and post-graduate students, were recruited. A pre-validated, questionnaire containing questions related to awareness and perception in dental ethics was administered. Descriptive statistics was done to report the level of awareness and perception of dental professionals. About 65% of post-graduate professionals had awareness in clinical ethics when compared to undergraduate professionals who had 58% awareness. However, 75% of undergraduate professionals had awareness in research ethics compared to post-graduate profession...

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In the field of human research, researchers are faced with unexpected moral dilemmas, as a result of the development of technologies applied to health. Due to the great importance of this issue, our objective was to evaluate bioethics instruction in the education of researchers in Brazilian graduate programs in dentistry. Eighty-seven graduate programs in dentistry, recognized by CAPES (Coordination for the Improvement of Higher Education Personnel) were evaluated in this study. Data were extracted independently by two researchers from the CAPES website, and from the websites of the graduate programs, directly or via links to the programs available at the CAPES website. Forty-eight out of 87 programs had an ethics/bioethics course as part of their curricula. Of the graduation programs graded 5, 6 or 7 by CAPES, 38% included bioethics courses, while 62% of the programs graded 3 or 4 by CAPES had bioethics courses as part of their curricula. These findings are an alert to those involv...

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Understanding dental ethics as a field separate from its much better known counterpart, medical ethics, is a relatively new, but necessary approach in bioethics. This need is particularly felt in dental education and establishing a curriculum specifically for dental ethics is a challenging task. Although certain topics such as informed consent and patient rights can be considered to be of equal importance in both fields, a number of ethical issues in dental practice are only remotely-if at all-relevant for medical practice. Therefore, any sound approach to education in dental ethics has to recognise the unique aspects of dental practice in order to meet the needs of dental students and prepare them for the ethical challenges they may face during their professional practice. With this goal in mind, this paper examines the approach of the authors to dental ethics education and proposes a system to organise the topics of biomedical ethics for dental education. While the authors' perspective is based on their experience in Turkey, the proposed system of classification is not a rigid one; it is open to interpretation in other contexts with different social, cultural and professional expectations. Therefore, the paper also aims to inspire discussion on the development of an ideal dental ethics curriculum at an international level.

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Quantum mechanical analysis of yttrium-stabilized zirconia and alumina: implications for mechanical performance of esthetic crowns

• Ravinder S. Saini 1 ,
• Abdulkhaliq Ali F. Alshadidi 1 ,
• Vishwanath Gurumurthy 1 ,
• Abdulmajeed Okshah 1 ,
• Sunil Kumar Vaddamanu 1 ,
• Rayan Ibrahim H. Binduhayyim 1 ,
• Saurabh Chaturvedi 2 ,
• Shashit Shetty Bavabeedu 3 &
• Artak Heboyan 4 , 5 , 6  

European Journal of Medical Research volume  29 , Article number:  254 ( 2024 ) Cite this article

45 Accesses

Metrics details

Yttrium-stabilized zirconia (YSZ) and alumina are the most commonly used dental esthetic crown materials. This study aimed to provide detailed information on the comparison between yttrium-stabilized zirconia (YSZ) and alumina, the two materials most often used for esthetic crowns in dentistry.

Methodology

The ground-state energy of the materials was calculated using the Cambridge Serial Total Energy Package (CASTEP) code, which employs a first-principles method based on density functional theory (DFT). The electronic exchange–correlation energy was evaluated using the generalized gradient approximation (GGA) within the Perdew (Burke) Ernzerhof scheme.

Optimization of the geometries and investigation of the optical properties, dynamic stability, band structures, refractive indices, and mechanical properties of these materials contribute to a holistic understanding of these materials. Geometric optimization of YSZ provides important insights into its dynamic stability based on observations of its crystal structure and polyhedral geometry, which show stable configurations. Alumina exhibits a distinctive charge, kinetic, and potential (CKP) geometry, which contributes to its interesting structural framework and molecular-level stability. The optical properties of alumina were evaluated using pseudo-atomic computations, demonstrating its responsiveness to external stimuli. The refractive indices, reflectance, and dielectric functions indicate that the transmission of light by alumina depends on numerous factors that are essential for the optical performance of alumina as a material for esthetic crowns. The band structures of both the materials were explored, and the band gap of alumina was determined to be 5.853 eV. In addition, the band structure describes electronic transitions that influence the conductivity and optical properties of a material. The stability of alumina can be deduced from its bandgap, an essential property that determines its use as a dental material. Refractive indices are vital optical properties of esthetic crown materials. Therefore, the ability to understand their refractive-index graphs explains their transparency and color distortion through how the material responds to light..The regulated absorption characteristics exhibited by YSZ render it a highly attractive option for the development of esthetic crowns, as it guarantees minimal color distortion.

The acceptability of materials for esthetic crowns is strongly determined by mechanical properties such as elastic stiffness constants, Young's modulus, and shear modulus. YSZ is a highly durable material for dental applications, owing to its superior mechanical strength.

Introduction

An esthetic dental crown is an esthetic restoration used to replace the original shape, color, size, and thickness of teeth that are damaged or weakened [ 1 ]. This dental procedure is routinely used when a tooth has extensive decay coupled with structural damage, or when the tooth lacks a cosmetically acceptable appearance [ 2 ]. The principal aim of an esthetic crown is to safeguard the damaged tooth while simultaneously improving its function and esthetics [ 3 ].

The materials used to make esthetic crowns are different, and the choice depends on the location of the tooth, chewing needs, and patient preference [ 4 , 5 ]. Porcelain or ceramic crowns are natural-looking teeth that are especially suitable for the front teeth or areas of the mouth where the teeth are visible [ 6 ]. Porcelain-fused-to-metal crowns combine the esthetic appeal of porcelain with the added strength derived from a metal substructure. Zirconia crowns have become increasingly popular because of their strength and appearance. Zirconia ceramics can withstand chipping and cracking. It can be used in anterior and posterior crowns [ 7 , 8 ]. For cases in which both esthetics and strength are important, the solution is porcelain-fused-to-zirconia crowns, which combine the esthetics of porcelain with the strength of zirconia and can also be used for posterior teeth [ 9 ].

The advantages of metal crowns (made from gold or metal alloys) are their strength and durability [ 10 ]. However, because of their metallic appearance, these crowns are less commonly used in visible areas of the mouth. Composite resin crowns are made of tooth-colored filling materials that can be used to create temporary crowns [ 11 ]. Although less durable compared to some materials, composite resin crowns offer an esthetically pleasing alternative [ 12 , 13 ].

The choice of crown material is based on a concerted decision between the dentist and patient, considering oral health, specific tooth requirements, and personal esthetic preferences [ 14 ]. This approach allows the operator to customize the treatment for each individual patient so that the selected crown material is tailored to their own individual requirements and contributes to the functional and esthetic requirements [ 4 ]. Yttrium-stabilized zirconia (YSZ) and alumina are two types of ceramics that are frequently used to make ceramic dental crowns, with their own advantages for application in dentistry [ 15 , 16 ].

The main component of YSZ is zirconium oxide (ZrO2), which is used with yttrium oxide (Y2O3) as the stabilizing agent [ 17 ]. Yttrium is added to prevent the transformation from a tetragonal to monoclinic crystal structure, thus improving its mechanical properties [ 18 ]. YSZ has excellent strength, toughness, and hardness and is a viable material for dental crowns. Its high fracture resistance protects the crown from chipping or cracking and is biocompatible with the oral environment [ 19 ]. In terms of esthetics, YSZ can be matched in color to more natural teeth, and additional translucency adds to the more natural appearance of restorations. It is suitable for both anterior and posterior teeth [ 20 ].

Alumina crowns, in contrast, are largely made of aluminum oxide (aluminum trioxide or Al 6 2O 3 ), which is a ceramic that is well known for its hardness and resistance to wear [ 21 ]. Alumina exhibits notable hardness and wear resistance that contribute to its durability [ 22 , 23 ]. It has excellent biocompatibility with oral tissues and can be made to match the color of natural teeth; while it is less translucent than YSZ, the esthetics of alumina crowns are continuously improved through material processing [ 24 ]. Alumina crowns are commonly used for anterior teeth where esthetics are a primary concern, and they may be chosen for cases where wear resistance is a key consideration [ 25 , 26 ]. Yttrium-stabilized zirconia and alumina are suitable options for the production of esthetic dental crowns. The choice between the two materials depends on the location of the tooth, type of clinical requirement, and patient’s choice [ 27 ]. These ceramics continue to evolve as new advancements in material science become available to the dental profession, which ultimately allows dentists to provide optimized functional and esthetic outcomes in restorative dentistry [ 28 , 29 ].

In this study, we comprehensively analyzed the mechanical properties, Density of states (DOS), integrated DOS, band structures, optical properties, and stress properties of yttrium-stabilized zirconia (YSZ) and alumina, specifically in the context of their application in esthetic dental crowns. The calculations were based on the computational approach of the CASTEP (Cambridge Serial Total Energy Package) code. The results were verified to provide ideas regarding the structural, electronic, and optical parameters of these materials and to identify their potential usefulness in esthetic crown applications.

Material and methodology

The Cambridge Serial Total Energy Package (CASTEP) code [ 30 , 31 ], utilizing a first-principles approach grounded in density functional theory (DFT), was employed to calculate the ground-state energy of the materials. The generalized gradient approximation (GGA) within the Perdew (Burke) Ernzerhof scheme was used to evaluate the electronic exchange–correlation energy. Vanderbilt-type norm-conserving pseudopotentials, along with a Koelling–Harmon relativistic treatment, were applied to represent the interaction between the valence electrons and ion cores. This pseudopotential selection balances the computational efficiency with the accuracy [ 32 , 33 ]. The valence electron configurations considered were 1s 2 2s 2 2p 4 for 0, 1s 2 2s 2 2p 6 3s 2 3p 1 for Al in alumina, and 1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 4d 1 5s 2 for Y and 1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 4d 2 5s 2 for zirconia in YSZ.

Geometry optimization for yttrium-stabilized zirconia and alumina was performed using the limited-memory Broyden–Fletcher–Goldfarb–Shanno (LBFGS) minimization scheme to achieve the lowest energy structure. A plane-wave cutoff energy of 500 eV for alumina and 625 eV for YSZ was used for the expansion. Brillouin zone (BZ) integration was conducted using the Monkhorst–Pack method, employing the k-point for alumina (3 × 3 × 1) and YSZ (2 × 2 × 2). The geometry optimization employed convergence tolerances of 10 -4  eV/atom for total energy, 10 -2  Å for maximum lattice point displacement, 0.03 eV Å -1 for maximum ionic Hellmann–Feynman force, and 0.05 GPa for maximum stress tolerance. To guarantee accurate structural, elastic, and electronic band structure property estimates while preserving the computational efficiency, finite basis set modifications were used.

Results and discussion

Structural properties.

The structural properties of alumina were determined through a geometry optimization process employing the LBFGS (limited-memory Broyden–Fletcher–Goldfarb–Shanno) minimization scheme [ 34 ]. The optimization involved an unbounded number of LBFGS updates with a preconditioned LBFGS activated using an exponential (EXP) stabilization constant of 0.1000 and a parameter A value of 3.0000. The real lattice parameters were a  = 4.759 Å, b  = 4.759 Å, and c  = 12.991 Å, with corresponding cell angles of α  = 90.000°, β  = 90.000°, and γ  = 120.000°. The current volume of the unit cell was calculated as 254.803051 A 3 , resulting in a density of 2.400943 AMU/A 3 or 3.986860 g/cm 3 . The crystal system was identified as trigonal with a hexagonal geometry. The rhombohedral centers were determined to be at coordinates (0, 0, 0), (2/3, 1/3, 1/3), and (1/3, 2/3, 2/3), corresponding to crystal class – 3 m. Additionally, the LBFGS optimization results indicated a final enthalpy of − 9.29467617 × 10 3  eV, a final frequency of 543.62876 cm -1 , and a final bulk modulus of 220.64766 GPa. These optimization parameters, including the estimated bulk modulus and frequency, are crucial for obtaining the lowest-energy structure of alumina, providing insights into its stable geometric configuration and overall structural characteristics.

The structural properties of yttrium-stabilized zirconia (YSZ) were also investigated through geometry optimization using the LBFGS (limited-memory Broyden–Fletcher–Goldfarb–Shanno) minimization scheme. The optimization process utilized an unbounded number of LBFGS updates with an activated preconditioned LBFGS, employing an exponential (EXP) stabilization constant of 0.1000 and a parameter A value of 3.0000. The nearest-neighbor distance, cutoff distance, and parameter mu were determined automatically, whereas the variable cell method with a fixed basis quality was employed. The optimization comprised a maximum of 2 steps, with an estimated bulk modulus of 500.0 GPa and frequency of 1668 cm -1 . The real lattice parameters for the unit cell were identified as a  = 5.154630 Å, b  = 5.154630 Å, and c  = 5.154630 Å, resulting in a cubic geometry with cell angles of α  = 90.000°, β  = 90.000°, and γ  = 90.000°. The current cell volume was calculated as 136.959604 A 3 , resulting in a density of 30.452467 AMU/A 3 or 50.567510 g/cm 3 . The crystal system was characterized as cubic, the geometry was cubic, and the rhombohedral centers were specified at the coordinates (0,0,0). The crystal class was identified as 1, and the space group as P 1 with space number 1. The LBFGS optimization results indicated a final enthalpy of 4.89620241 × 10 5  eV, an unchanged final frequency value from the initial value, and a final bulk modulus of 117.20470 GPa. These findings offer insight into the stable geometric configuration, crystal structure, and overall structural properties of yttrium-stabilized zirconia.

Figure  1 data offer insights into the geometry (Fig.  1 (a)), polyhedron (Fig.  1 (b)), and charge, kinetic, and potential (CKP) (Fig.  1 (c)) energy of alumina (Al 6 2O 3 ) having aluminum (Al) in the + 3 oxidation state and oxygen (O) in the − 2 oxidation state. In Fig.  1 (a), the unit cell of alumina exhibits the following lattice parameters: a  = 4.759 Å, b  = 4.759 Å, c  = 12.991 Å, with angles α  =  β  = 90° and γ  = 120°. The current cell volume was 254.803051 Å 3 and the density was 2.400943 AMU/A 3 or 3.986860 g/cm 3 . The crystal structure was characterized as a supercell containing three primitive cells.

a Coordination environment, b polyhedron, and c charge, kinetics, and potential (CKP) of alumina

In crystallography, a polyhedron is a three-dimensional geometric shape formed by connecting neighboring atoms around a central atom. As shown in Fig.  1 (b), the crystal structures of alumina and aluminum atoms are typically surrounded by oxygen atoms, forming a coordination polyhedron around each aluminum center. In the polyhedron (Fig.  1 (b)), alumina comprises 30 ions distributed between two species, oxygen (O) and aluminum (Al). The highest number of species was 18. The fractional coordinates of the atoms were specified by detailing their positions within a unit cell. As shown in Fig.  1 (c), the potential energy density is influenced by the arrangement of the charged particles (nuclei and electrons). In alumina, the potential energy density is shaped by electrostatic interactions between the positively charged aluminum ions and negatively charged oxygen ions. The ionic character of Al–O bonds contributes to the potential energy landscape.

The crystal structure of yttrium-stabilized zirconia (YSZ) is described in terms of its unit cell parameters ( a  = 5.154630 Å, b  = 5.154630 Å, c  = 5.154630 Å), as shown in Fig.  2 (a). The angles between the lattice vectors were all 90°( α  =  β  =  γ  = 90°) with the same cubic crystal system geometry. The unit cells contained oxygen (O), yttrium (Y), and zirconium (Zr). In Fig.  2 (b), the polyhedron, in the context of crystallography, typically refers to a coordination polyhedron around a specific atom. In YSZ, the coordination polyhedra around Y, Zr, and O atoms depend on the crystal structure. For YSZ, the central atoms could be zirconium (Zr), yttrium (Y), or oxygen (O). The zirconium and yttrium atoms may exhibit polyhedral coordination with the surrounding oxygen atoms. Oxygen atoms typically form polyhedra around cationic species, such as Zr and Y. Ellipsoids are often associated with the electron density distribution around an atom. In the context of electronic structure calculations, an ellipsoidal representation of the charge density or electron cloud is used to describe the spatial distribution of the electrons. In Fig.  2 (c), the zirconium and yttrium atoms in yttrium-stabilized zirconia (YSZ) have associated ellipsoids that describe their thermal vibrations. These ellipsoids were centered at the average positions of the Zr and Y atoms.

a coordination environment, b polyhedron, and c ellipsoid geometry of Yttrium-Stabilized Zirconia (YSZ)

Optical properties and dynamic stability of alumina and yttrium-stabilized zirconia

Band structure.

Figure  3 shows the band structure of alumina, which provides details of its electronic properties. The X-axis of the graph shows the high-symmetry points in the Brillouin zone. In this case, they are labeled as G, A, H, K, M, and L. These points correspond to definite crystallographic directions in the reciprocal lattice of the material. The broadening at the G and A points on the axis shown in Fig.  3 suggests the fanning out (dispersion) of the electronic states at the high-symmetry points. Therefore, this can indicate electronic transitions or electronic interactions occurring at G and A. The Y-axis gives the energy in electron volt (eV) units, which encompasses—− 20 to 20 eV, the energy level associated with the electronic states of the material.

Band structure of alumina

The band gap of alumina was 5.853 eV. The bandgap represents the energy difference between the top of the valence band and bottom of the conduction band. The band structure of alumina is crucial for understanding its electronic behavior. The wide bandgap of 5.853 eV [ 35 ] indicates that alumina is an insulating material, implying that it does not conduct electricity well. This property is desirable for applications such as esthetic crowns in dentistry. The insulating nature of alumina ensures that it does not interfere with electrical signals in the surrounding biological environment, making it suitable for use in dental crowns where electrical conductivity could be problematic. Overall, the band structure of alumina, with a significant band gap and specific broadening at high-symmetry points, supports its feasibility as a material for esthetic crowns, ensuring both electrical insulation and potentially favorable optical characteristics.

Moreover, the bandgap of alumina is a key factor in determining its stability. In general, materials with larger bandgaps are more stable. The bandgap represents the energy required to transition electrons from the valence to the conduction band. Alumina, which has a bandgap of 5.853 eV, is considered to have a relatively wide bandgap. A wide band gap indicates a large energy difference between the filled valence band and the empty conduction band. This large energy separation suggests that alumina is less prone to electron excitation and conductivity, making it an insulator. As an insulator, alumina is less likely to undergo spontaneous electron transitions, which contribute to its overall stability.

In contrast, in Fig.  4 , the Y-axis represents the energy values of the electronic bands in electron volts (eV). The range was—-15 to 15 eV. In any case, the x-axis is almost the same as the previous one. The bandgap of yttrium-stabilized zirconia was 7.631 eV [ 36 ]. The bandgap represents the energy difference between the valence and conduction bands. A larger bandgap indicates a better insulation. Moreover, materials with larger bandgaps are more stable. Yttrium-stabilized zirconia (YSZ) is known for its high strength and resistance to fracture, making it a popular choice for dental ceramics, especially for esthetic crowns.

Band structure graph of Yttrium-Stabilized Zirconia

Refractive index

The refractive index ( n ) of a material is a dimensionless quantity that provides a quantitative description of the bending or refraction of light as it enters a material from a different medium. The refractive index is often represented as (n + i k), where ( n ) is the real part and ( k ) is the imaginary part. The real part of the refractive index (n) describes how much the speed of light in the material is lowered with respect to the speed of light in vacuum. The positive values of ( n ) imply that the material is one in which the speed of light is attenuated. The imaginary part of the refractive index ( k ) is part of the optical index, which is directly related to the absorption or attenuation of light in the material.

The real part of the refractive index, the upward trend at 9 eV in Fig.  5 , suggests an increase in the refractive index, indicating increased slowing of light at this point. The downward trend at 24 Hz indicated a decrease in the refractive index, suggesting a reduction in the slowing of light. The imaginary part of the refractive index, the broadening from to the 6–24 frequency in the ( k ) values, indicates increased absorption or attenuation of light in this frequency range.

Refractive index of alumina

The refractive index is an important parameter in optical materials used for esthetic crown applications [ 37 ]. The positive values of ( n ) suggest that alumina can influence the speed of light, which is relevant for optical applications. The absorption indicated by ( k ) values may need to be considered, especially in esthetic applications where light transmission and appearance are crucial. Controlling the absorption properties is vital in esthetic crowns to prevent unwanted color distortions and to ensure that the crown appears natural.

The refractive index is directly associated with the dispersion of light. Achieving a harmonious color match with natural teeth requires careful control of the refractive index, particularly in the context of the broadening observed in the given frequency range. Figure  5 presents an overview of the optical behavior of alumina. The consistency of the refractive index and its response to light is critical for ensuring the optical clarity and esthetically pleasing appearance of an esthetic crown.

On the other hand, the refractive-index graph in Fig.  6 for yttrium-stabilized zirconia (YSZ) provides essential information about its optical properties, shedding light on its suitability for esthetic crown. The constant value of the refractive index ( n ) in the range of 6–18 frequency indicates that YSZ maintains a consistent optical behavior within this frequency range. This consistency is beneficial for achieving uniform optical properties in esthetic crowns. The sharp decrease from 5 to 1 on the y-axis suggests a substantial change in the refractive index, which may have implications for light transmission and color perception. The subsequent upward trend to 1.5 indicates a recovery in the refractive index. The sharp downward trend in the imaginary part of the refractive index ( k ) up to 10 eV indicates low light absorption within this frequency range. This is advantageous for esthetic crowns, as it suggests minimal color distortion due to absorption. The subsequent stabilization and slight upward trend of ( k ) beyond 10 eV indicate controlled absorption properties, contributing to the stability and color accuracy of the material. A constant refractive index within certain frequency ranges is desirable for achieving optical clarity and maintaining a natural appearance in esthetic crowns. The controlled absorption properties indicated by ( k ) contribute to the prevention of unwanted color distortions, ensuring that the crown closely matches natural teeth. The consistent refractive index values and controlled absorption properties suggest the stability of the optical performance of the YSZ. This is crucial for long-term durability and esthetic success of crown restorations.

Refractive index graph of Yttrium-Stabilized Zirconia

In comparison, alumina exhibits varying refractive index trends with absorption ( k ) in the observed frequency range. YSZ maintains a constant refractive index, indicating consistent optical behavior. YSZ exhibits better-controlled absorption, suggesting improved stability and color accuracy. The optical characteristics of YSZ make it a promising material for esthetic crown applications. In conclusion, yttrium-stabilized zirconia exhibits more desirable optical characteristics than alumina, making it a potentially superior material for esthetic crown applications, owing to its stable refractive index and controlled absorption properties.

• Mechanical properties

Stiffness matrix of alumina and yttrium-stabilized zirconia

The elastic stiffness constants (Cij) [ 38 ] of alumina, represented in GPa, provide crucial information regarding the response of the material to the applied stress and deformation, as shown in Table  1 . The data in Table  1 for the elastic stiffness constants of alumina are presented for a 6 × 6 matrix.

The high elastic stiffness constants, particularly those of the diagonal elements (C11, C22, C33, C44, C55, and C66), suggest that alumina is mechanically stable and can withstand stress and deformation. Stability is a crucial factor in dental restorations because it ensures that the crown material can endure forces exerted during mastication without undergoing significant deformation. The off-diagonal terms (C12, C13, C23, C14, C15, C16, C24, C25, and C26) indicate the anisotropic nature of alumina. Anisotropy implies that the mechanical properties of a material vary with the direction. Anisotropic behavior is important in esthetic crowns, as it allows for tailored mechanical properties depending on the orientation of the crown and its interaction with surrounding teeth.

The elastic stiffness constants allow the material to resist wear and deformation, thereby enhancing the long-term durability of the dental restorations. The values in the matrix that contribute to the mechanical integrity of the alumina crown would permit its use for esthetic crowns that need to withstand a variety of mechanical stresses, and knowing the elastic stiffness constants becomes important when we consider the proper design and fabrication of an esthetic crown because these values will need to be able to predict how the material under study will deform to the ideal loading conditions in such a way that its performance will be optimized; on the other hand, the elastic stiffness constants (Cij) of yttrium-stabilized zirconia (YSZ), also represented in GPa, are given in a 6 × 6 matrix in Table  2 .

The high values of the elastic stiffness constants, particularly those of the diagonal elements (C11, C22, C33, C44, C55, and C66), indicate that YSZ is mechanically stiff and exhibits excellent resistance to deformation under stress. High stiffness is advantageous in dental restorations because it contributes to the ability of the material to withstand forces exerted during biting and chewing. The diagonal terms of the matrix are identical, indicating isotropic behavior. Isotropy implies that the mechanical properties of the material are consistent in all the directions. Isotropic behavior simplifies the design and fabrication process for esthetic crowns, as the material responds uniformly to applied stress, ensuring predictable and reliable performance. The elastic stiffness constants influence the durability and resistance of the material to wear. YSZ’s stiffness of YSZ contributes to its ability to maintain its structural integrity over time, ensuring its long-term success as a dental restoration material. Understanding the elastic stiffness constants is crucial for designing esthetic crowns with precise mechanical properties. This enables dental professionals to tailor the material response to specific loading conditions and optimize the crown performance. While elastic stiffness is critical for mechanical performance, other factors, such as biocompatibility and esthetics, also play a role in the feasibility of YSZ for esthetic crowns. YSZ is known for its biocompatibility, and its natural color can contribute to visually appealing esthetic outcomes.

Comparing these values, YSZ has relatively higher values in its matrix than alumina, which means that YSZ is stiffer. In terms of the isotropic properties, the diagonal terms are the same for both values, indicating that they are isotropic. YSZ, which is stiffer, is more likely to have higher durability and resistance to deformation than alumina. Both materials offer precision in crown design owing to their isotropic behavior. The choice between them may depend on specific design requirements. This comparison indicates that YSZ generally has higher stiffness values, which may be advantageous in certain applications.

Average properties of alumina and yttrium-stabilized zirconia

The feasibility of alumina for esthetic crown applications is supported by its mechanical and optical properties derived from the average properties obtained through the Voigt, Reuss, and Hill averaging schemes listed in Table  3 .

The mechanical strength of a material is often characterized by parameters such as Young’s modulus ( E ), bulk modulus ( K ), and shear modulus ( G ). The Young’s modulus measures a material's stiffness, indicating how much it will deform under a given load. High values of the Young’s modulus imply that the material is stiff and resistant to deformation. A high Young’s modulus indicates that alumina can maintain its shape and resist bending or flexing, which is crucial for dental crowns subjected to biting and chewing forces. The bulk modulus is a measure of the resistance of a material to volume change under pressure. The high bulk modulus values indicate that the material was resistant to compression. In dental crowns that experience pressure from biting forces, a high bulk modulus is essential for maintaining the structural integrity of the crown and preventing undesirable changes in volume. The shear modulus measures the resistance of a material to deformation caused by shear stress. This represents the ability of a material to withstand the forces that act parallel to its surface. High shear modulus values imply that the material can resist shear forces, making it mechanically robust. In dental applications, resistance to shear force is crucial for the longevity and stability of crowns during mastication. The combination of the high Young's modulus and shear modulus values indicates that alumina can provide precise and stable crown fabrication. This is important for achieving an accurate fit and long-term durability of the dental crowns.

On the other hand, the average properties of yttrium-stabilized zirconia (YSZ) provide insights into its mechanical behavior in Table  4 , and these properties play a significant role in determining its feasibility as a material for esthetic crowns.

This averaging scheme provides an upper bound for the material properties. The high values of the bulk modulus (KV = 360.61 GPa), Young’s modulus (EV = 850.86 GPa), and shear modulus (GV = 384.39 GPa) indicate that YSZ is a stiff material with excellent resistance to deformation. This is advantageous for dental crowns because it suggests that YSZ can withstand forces associated with biting and chewing. This scheme provides a lower bound for the material properties. The values of the bulk modulus (KR = 360.61 GPa), Young's modulus (ER = 832.4 GPa), and shear modulus (GR = 373.18 GPa) obtained through Reuss averaging confirmed the stiffness and mechanical robustness of YSZ. The values of bulk modulus (KH = 360.61 GPa), Young’s modulus (EH = 841.66 GPa), and shear modulus (GH = 378.79 GPa) suggest that YSZ maintains a consistently high level of stiffness across the different averaging schemes.

The values of Poisson’s ratio obtained through different averaging schemes (νV = 0.10675, νR = 0.11528, νH = 0.111) suggest that YSZ has a relatively low Poisson’s ratio. A lower Poisson’s ratio is favorable for dental crowns because it indicates a lower susceptibility to deformation and better ability to maintain shape under stress. In general, the high stiffness, resistance to deformation, and low Poisson's ratio of YSZ, as indicated by its averaged properties, make it a feasible material for esthetic crowns.

In comparison, yttrium-stabilized zirconia (YSZ) exhibits a higher bulk modulus, Young's modulus, and shear modulus, along with a lower Poisson's ratio than alumina. These mechanical properties collectively suggest that YSZ is a stiffer and more resistant material, making it potentially more suitable for applications such as esthetic crowns, where mechanical strength and durability are crucial.

The eigenvalues of the stiffness matrix represent the natural frequencies at which a material vibrates when it is subjected to mechanical stimuli. In the context of alumina in Table  5 , the eigenvalues of its stiffness matrix (represented by λ1 to λ6) correspond to different modes of vibration and provide insights into its mechanical behavior.

The eigenvalues represent the stiffness or rigidity of alumina in different directions. Higher eigenvalues suggest higher stiffness in these specific directions, contributing to the overall stability of the material. The eigenvalues are associated with the natural frequencies of vibrations. Understanding these frequencies is crucial in applications where the material may be subjected to mechanical vibrations, ensuring that the material does not resonate or deform undesirably under specific loads.

In the context of esthetic crowns, the eigenvalues provide insights into how alumina responds to forces and stresses. Higher eigenvalues indicate a greater resistance to deformation, which is essential for maintaining the structural integrity of dental restorations.

On the other hand, in the context of yttrium-stabilized zirconia (YSZ), the eigenvalues (λ1 to λ6) provide insights into its mechanical behavior and structural characteristics in Table  6 . Equal values of the first three eigenvalues (λ1, λ2, and λ3) indicate isotropic or uniform stiffness in those directions. This property is beneficial in dental applications where consistent material behavior is desired. The last three eigenvalues (λ4, λ5, and λ6) were higher, indicating an increased stiffness in specific directions. This anisotropic stiffness provides YSZ with tailored mechanical properties, making it suitable for applications in which strength and resistance to deformation are crucial.

Moreover, the higher eigenvalues in certain directions suggest that YSZ can effectively resist deformations and stresses. This durability is essential for esthetic crowns to ensure long-term performance without mechanical failure.

In contrast, the eigenvalues of the stiffness matrix highlight the mechanical differences between yttrium-stabilized zirconia and alumina. YSZ exhibits a more isotropic stiffness profile with a higher overall stiffness, making it suitable for applications that require enhanced mechanical properties, such as esthetic crowns in dentistry.

Elastic moduli of yttrium-stabilized zirconia and alumina

Table 7 provides information about the variations in the elastic moduli of alumina, including the Young's modulus (Fig.  7 and (Additional file 1 : Figure S1 for 2D representation), linear compressibility, shear modulus, and Poisson's ratio. These variations are crucial for understanding the response of the material to mechanical stress and play a significant role in the suitability of alumina for esthetic crown applications.

3D representation of Young’s modulus of alumina

The range from E min (266.16 GPa) to E max (399.71 GPa) represents the variation in Young's modulus. This variation describes the stiffness of the material and its ability to withstand deformation under an applied stress. An anisotropy value of 1.502 indicates that the stiffness of the material varied in different crystallographic directions.

The variation from β min (1.5841 TPa^–1) to β max (1.8125 TPa^–1) represents the linear compressibility of alumina (Fig.  8 and (Additional file 1 : Figure S2 for 2D representation). This property indicates that the material responds to compressive stress. Furthermore, the range from G min (103.75 GPa) to G max (173.38 GPa) represents the variation in the shear modulus (Fig.  9 and (Additional file 1 : Figure S3 for 2D representation). The shear modulus reflects the resistance of a material to deformation under shear stress. Moreover, the range from ν min (0.053073) to ν max (0.3787) represents the variation in Poisson’s ratio (Fig.  10 and (Additional file 1 : Figure S4 for 2D representation). This ratio describes the tendency of the material to contract laterally when longitudinally compressed.

3D representation of linear alumina compressibility

3D representation of the shear modulus of alumina

3D representation of Poisson’s ratio of alumina

The anisotropy values for each property indicate the extent to which the material varies in different crystallographic directions, and the axis values indicate the orientation of the crystallographic axes with respect to the measurement axes. Nonetheless, this anisotropy allows the stiffness of alumina to be tailored in different directions. For dental applications, crown materials must closely resemble the mechanical properties of the natural teeth. The anisotropy values and axis information are helpful during fabrication to orient the crown with respect to the optimized mechanical properties of the material for the given directions.

In conclusion, variations in the elastic moduli of alumina are vital for tailoring the mechanical properties of materials to meet the specific requirements of esthetic crown applications. These properties ensure that the crown exhibits appropriate stiffness, deformation response, and dimensional stability, thereby contributing to the overall success of the dental restorations.

However, variations in the elastic moduli of yttrium-stabilized zirconia (YSZ) are important for esthetic crown applications for several reasons.

Young’s modulus ( E ) represents the stiffness of the material (Table  8 , Fig.  11 , and (Figure S5 for the 2D representation). The variation from E min (716.92 GPa) to E max (932.53 GPa) allows for controlled stiffness in different directions. This is crucial for mimicking the mechanical behavior of natural teeth and ensuring that the esthetic crown exhibits an appropriate level of rigidity.

3D representation of Young’s modulus of Yttrium-Stabilized Zirconia

The constant values of linear compressibility ( β min and β max at 0.92437 TPa^–1) indicate a consistent response to compressive stress (Fig.  12 and (Additional file 1 : Figure S6 for 2D representation). In esthetic crown applications, where the material may experience compressive forces during biting and chewing, predictable linear compressibility is essential for stability and reliability.

3D representation of the linear compressibility of Yttrium-Stabilized Zirconia

The variation in shear modulus ( G min to G max from 306.73 GPa to 436.17 GPa) reflects YSZ's ability to resist deformation under shear stress (Fig.  13 and (Additional file 1 : Figure S7 for 2D representation). This property is critical for ensuring that the esthetic crown maintains its structural integrity, especially in areas where shear forces are applied during mastication.

3D representation of the shear modulus of Yttrium-Stabilized Zirconia

The range of Poisson's ratio values ( ν min to ν max from − 0.0057521 to 0.20403) provides insights into the response of YSZ to longitudinal compression (Fig.  14 and (Additional file 1 : Figure S8 for 2D representation). Understanding the lateral contraction behavior is vital for preventing dimensional changes and maintaining the stability of the esthetic crown. The anisotropy values and axis information help align the crown orientation with the optimal mechanical properties of YSZ in specific directions. This enables manufacturers to customize crown structures based on the anisotropic nature of materials.

3D representation of Poisson’s ratio of Yttrium-Stabilized Zirconia

Overall, these variations in elastic moduli allow tailoring of the mechanical properties of YSZ to meet the specific demands of esthetic crown applications. This material can be designed to provide the right balance between stiffness, compressibility, shear resistance, and dimensional stability, thereby ensuring the long-term success and functionality of dental restorations. YSZ generally exhibits higher Young’s modulus, shear modulus, and anisotropy values than alumina.

Overall, YSZ and alumina possess different strengths and advantages when used in esthetic crowns, and the former seems to be a promising material with high mechanical strength, stable optical properties, and geometries. Alumina, on the other hand, shows a unique CKP geometry, as well as stable band structures and esthetically desirable optical properties, making it suitable for use in esthetic crown designs. In conclusion, dental practitioners should have knowledge of the scientific basis for material selection; however, the best choice may ultimately be specific to individual cases, requiring a delicate balancing act.

Availability of data and materials

The data are available upon genuine request.

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Acknowledgements

1. All the authors are thankfull to the King Khalid University , Saudi Arabia for the financial Support. 2. All the authors would like to thank Mr Wahid Hussain for his assistance with Quantum Analysis.

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through the Small Group Research Project under Grant Number RGP1/331/44.

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Ravinder S. Saini, Abdulkhaliq Ali F. Alshadidi, Vishwanath Gurumurthy, Abdulmajeed Okshah, Sunil Kumar Vaddamanu & Rayan Ibrahim H. Binduhayyim

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Conceptualization and methodology: Ravinder Saini, Abdulkhaliq Shadidi. Data curation and formal analysis: Vishwanath Gurumurthy, Sunil Vaddamanu. Investigation and resources: Abdulmajeed Okshah, Rayan Binduhayyim. Original draft preparation: Ravinder S Saini, and Artak Heboyan. Writing, reviewing and editing: Saurabh Chaturvedi, Shashit Bavabeedu. Supervision and project administration: Ravinder Saini, Artak Heboyan. Funding acquisition: Ravinder Saini.

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Additional file1 : fig. s1..

2D representation of Young's modulus of Alumina in xy, xz and yz plane. Fig. S2. 2D representation of linear compressibility of Alumina in xy, xz and yz plane. Fig. S3. 2D representation of Shear modulus of Alumina in xy, xz and yz plane. Fig. S4. 2D representation of Poisson's ratio of Alumina in xy, xz and yz plane. Fig. S5. 2D representation of Youngs’s modulus of Yttrium-Stabilized Zirconia in xy, xz and yz plane. Fig. S6. 2D representation of linear compressibility of Yttrium-Stabilized Zirconia in xy, xz and yz plane. Fig. S7. 2D representation of Shear modulus of Yttrium-Stabilized Zirconia in xy, xz and yz plane. Fig. S8. 2D representation of Poisson’s ratio of Yttrium-Stabilized Zirconia in xy, xz and yz plane.

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Saini, R.S., Alshadidi, A.A.F., Gurumurthy, V. et al. Quantum mechanical analysis of yttrium-stabilized zirconia and alumina: implications for mechanical performance of esthetic crowns. Eur J Med Res 29 , 254 (2024). https://doi.org/10.1186/s40001-024-01851-2

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New research from the group of MIT Professor Brett McGuire has revealed the presence of a previously unknown molecule in space. The team's open-access paper, “ Rotational Spectrum and First Interstellar Detection of 2-Methoxyethanol Using ALMA Observations of NGC 6334I ,” appears in April 12 issue of The Astrophysical Journal Letters .

Zachary T.P. Fried , a graduate student in the McGuire group and the lead author of the publication, worked to assemble a puzzle comprised of pieces collected from across the globe, extending beyond MIT to France, Florida, Virginia, and Copenhagen, to achieve this exciting discovery. 

“Our group tries to understand what molecules are present in regions of space where stars and solar systems will eventually take shape,” explains Fried. “This allows us to piece together how chemistry evolves alongside the process of star and planet formation. We do this by looking at the rotational spectra of molecules, the unique patterns of light they give off as they tumble end-over-end in space. These patterns are fingerprints (barcodes) for molecules. To detect new molecules in space, we first must have an idea of what molecule we want to look for, then we can record its spectrum in the lab here on Earth, and then finally we look for that spectrum in space using telescopes.”

Searching for molecules in space

The McGuire Group has recently begun to utilize machine learning to suggest good target molecules to search for. In 2023, one of these machine learning models suggested the researchers target a molecule known as 2-methoxyethanol. 

“There are a number of 'methoxy' molecules in space, like dimethyl ether, methoxymethanol, ethyl methyl ether, and methyl formate, but 2-methoxyethanol would be the largest and most complex ever seen,” says Fried. To detect this molecule using radiotelescope observations, the group first needed to measure and analyze its rotational spectrum on Earth. The researchers combined experiments from the University of Lille (Lille, France), the New College of Florida (Sarasota, Florida), and the McGuire lab at MIT to measure this spectrum over a broadband region of frequencies ranging from the microwave to sub-millimeter wave regimes (approximately 8 to 500 gigahertz). 

The data gleaned from these measurements permitted a search for the molecule using Atacama Large Millimeter/submillimeter Array (ALMA) observations toward two separate star-forming regions: NGC 6334I and IRAS 16293-2422B. Members of the McGuire group analyzed these telescope observations alongside researchers at the National Radio Astronomy Observatory (Charlottesville, Virginia) and the University of Copenhagen, Denmark. 

“Ultimately, we observed 25 rotational lines of 2-methoxyethanol that lined up with the molecular signal observed toward NGC 6334I (the barcode matched!), thus resulting in a secure detection of 2-methoxyethanol in this source,” says Fried. “This allowed us to then derive physical parameters of the molecule toward NGC 6334I, such as its abundance and excitation temperature. It also enabled an investigation of the possible chemical formation pathways from known interstellar precursors.”

Looking forward

Molecular discoveries like this one help the researchers to better understand the development of molecular complexity in space during the star formation process. 2-methoxyethanol, which contains 13 atoms, is quite large for interstellar standards — as of 2021, only six species larger than 13 atoms were detected outside the solar system , many by McGuire’s group, and all of them existing as ringed structures.  

“Continued observations of large molecules and subsequent derivations of their abundances allows us to advance our knowledge of how efficiently large molecules can form and by which specific reactions they may be produced,” says Fried. “Additionally, since we detected this molecule in NGC 6334I but not in IRAS 16293-2422B, we were presented with a unique opportunity to look into how the differing physical conditions of these two sources may be affecting the chemistry that can occur.”

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