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CALPHAD Assisted Optimization of Thermoelectric Materials: The Defect Energy Formalism
CALPHAD Assisted Optimization of Thermoelectric Materials: The Defect Energy Formalism
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20260202104820
- ISBN
- 9798291588826
- DDC
- 620.11
- 서명/저자
- CALPHAD Assisted Optimization of Thermoelectric Materials: The Defect Energy Formalism
- 발행사항
- [Sl] : Northwestern University, 2025
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2025
- 형태사항
- 163 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 87-03, Section: B.
- 주기사항
- Advisor: Snyder, Jeffrey H.
- 학위논문주기
- Thesis (Ph.D.)--Northwestern University, 2025.
- 초록/해제
- 요약Designing thermoelectric materials for high-efficiency thermal-to-electric energy conversion means simultaneously optimizing multiple properties that are often related in complex ways. Although the nominal aim is usually to maximize the electrical power and Seebeck coefficient while minimizing thermal losses, the convoluted relationship between these properties makes optimization complex, requiring more sophisticated approaches. Developing analytical and computational models that formulate this challenge as an optimization problem enables the systematic tuning of critical parameters to achieve the theoretical maximum efficiency of the material system. Such approaches include the Materials by Design and the Accelerated Insertion of Materials (AIM) methodologies, which utilize mechanistic models to model the Process-Structure-Property-Performance (PSPP) relationship, essential to any material-by-design approach. As an example, to develop a high-efficiency thermoelectric device within the AIM methodology the effects of various microstructural parameters like the grain structure (grain size and grain boundary), presence of precipitates and their volume fraction, dopants and the corresponding point defect and charge concentration of the matrix phase can be modeled using a combination of different empirical, analytical and computational models.In recent years, the Calculation of Phase Diagrams (CALPHAD), also called Computer Coupling of Phase Diagrams and Thermochemistry, has revolutionized the materials landscape, being directly credited with the design, development, and successful deployment of novel alloys in a variety of engineering applications. CALPHAD models the thermodynamic properties of phases by using empirical models of the Gibbs free energy. While the success of CALPHAD is without question, its application has mostly been limited to metallic alloys. However, in semiconductors where non-stoichiometry significantly influences functional properties, the ability to predict the degree of non-stoichiometry (defect concentrations) is essential for guiding the design of new materials. The goal of this thesis is to develop a framework within CALPHAD for predicting the non-stoichiometry of compounds using the concept of defect energies as developed in first-principle approaches. First, the potential benefits of CALPHAD in developing thermoelectric materials are explored through PbTe as a case study. Next, we examine the potential of frameworks like CALPHAD to provide new insights into material behavior through a detailed analysis of phase diagram shapes. Subsequently, we explore the Defect Energy Formalism (DEF) as a formalism for predicting non-stoichiometry. Finally, we explore a few applications of the DEF and discuss its potential limitations and possible future work.
- 일반주제명
- Materials science
- 일반주제명
- Energy
- 일반주제명
- Thermodynamics
- 키워드
- First-principles
- 기타저자
- Northwestern University Materials Science and Engineering
- 기본자료저록
- Dissertations Abstracts International. 87-03B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■020 ▼a9798291588826
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■1001 ▼aAdekoya, Adetoye H.▼0(orcid)0000-0002-1071-3034
■24510▼aCALPHAD Assisted Optimization of Thermoelectric Materials: The Defect Energy Formalism
■260 ▼a[Sl]▼bNorthwestern University▼c2025
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2025
■300 ▼a163 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 87-03, Section: B.
■500 ▼aAdvisor: Snyder, Jeffrey H.
■5021 ▼aThesis (Ph.D.)--Northwestern University, 2025.
■520 ▼aDesigning thermoelectric materials for high-efficiency thermal-to-electric energy conversion means simultaneously optimizing multiple properties that are often related in complex ways. Although the nominal aim is usually to maximize the electrical power and Seebeck coefficient while minimizing thermal losses, the convoluted relationship between these properties makes optimization complex, requiring more sophisticated approaches. Developing analytical and computational models that formulate this challenge as an optimization problem enables the systematic tuning of critical parameters to achieve the theoretical maximum efficiency of the material system. Such approaches include the Materials by Design and the Accelerated Insertion of Materials (AIM) methodologies, which utilize mechanistic models to model the Process-Structure-Property-Performance (PSPP) relationship, essential to any material-by-design approach. As an example, to develop a high-efficiency thermoelectric device within the AIM methodology the effects of various microstructural parameters like the grain structure (grain size and grain boundary), presence of precipitates and their volume fraction, dopants and the corresponding point defect and charge concentration of the matrix phase can be modeled using a combination of different empirical, analytical and computational models.In recent years, the Calculation of Phase Diagrams (CALPHAD), also called Computer Coupling of Phase Diagrams and Thermochemistry, has revolutionized the materials landscape, being directly credited with the design, development, and successful deployment of novel alloys in a variety of engineering applications. CALPHAD models the thermodynamic properties of phases by using empirical models of the Gibbs free energy. While the success of CALPHAD is without question, its application has mostly been limited to metallic alloys. However, in semiconductors where non-stoichiometry significantly influences functional properties, the ability to predict the degree of non-stoichiometry (defect concentrations) is essential for guiding the design of new materials. The goal of this thesis is to develop a framework within CALPHAD for predicting the non-stoichiometry of compounds using the concept of defect energies as developed in first-principle approaches. First, the potential benefits of CALPHAD in developing thermoelectric materials are explored through PbTe as a case study. Next, we examine the potential of frameworks like CALPHAD to provide new insights into material behavior through a detailed analysis of phase diagram shapes. Subsequently, we explore the Defect Energy Formalism (DEF) as a formalism for predicting non-stoichiometry. Finally, we explore a few applications of the DEF and discuss its potential limitations and possible future work.
■590 ▼aSchool code: 0163.
■650 4▼aMaterials science
■650 4▼aEnergy
■650 4▼aThermodynamics
■653 ▼aDefect Energy Formalism
■653 ▼aFirst-principles
■653 ▼aThermoelectricity
■690 ▼a0794
■690 ▼a0348
■690 ▼a0791
■71020▼aNorthwestern University▼bMaterials Science and Engineering.
■7730 ▼tDissertations Abstracts International▼g87-03B.
■790 ▼a0163
■791 ▼aPh.D.
■792 ▼a2025
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17358997▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
