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Computational Modeling of Order and Disorder in Multicomponent Materials
Computational Modeling of Order and Disorder in Multicomponent Materials
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20260202104818
- ISBN
- 9798291583920
- DDC
- 530
- 저자명
- Liu, Tzu-chen.
- 서명/저자
- Computational Modeling of Order and Disorder in Multicomponent Materials
- 발행사항
- [Sl] : Northwestern University, 2025
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2025
- 형태사항
- 168 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 87-02, Section: B.
- 주기사항
- Advisor: Wolverton, Christopher.
- 학위논문주기
- Thesis (Ph.D.)--Northwestern University, 2025.
- 초록/해제
- 요약Modern computational capacity enables the efficient discovery of advanced materials whose complexity far exceeds that of the traditional materials long relied upon by humankind. Among many, multicomponent crystalline materials have drawn significant interest for their compositional diversity and flexibility, providing a broad design space to optimize properties and reduce reliance on scarce elements. At finite temperature, a higher compositional degree of freedom is accompanied by greater configurational complexity on the lattice, owing to the configurational entropy contribution from multicomponents to the free energy minimization. Their corresponding complicated order and disorder phenomena not only govern practical material properties but also offer a fascinating playground for challenging the capability of toolkits owned by computational materials science researchers. Targeting material properties for energy and functional applications in cation-disordered rocksalt-type cathodes and medium-entropy alloys, this thesis integrates a broad spectrum of topics in the computational modeling of order and disorder in multicomponent materials: capabilities of modeling techniques; efficient high-throughput screening that enables statistical evaluation of elemental ordering tendencies; the fundamental understanding of ordering behavior on the face-centered cubic lattice through Monte Carlo mappings; and the uncertainty introduced by the Hubbard correction in density functional theory calculations that affects the accuracy of disordered materials discovery. Finally, a dedicated chapter outlines future work, posing new questions that emerge from the advanced understanding gained in this thesis.
- 일반주제명
- Computational physics
- 일반주제명
- Materials science
- 일반주제명
- Energy
- 기타저자
- Northwestern University Materials Science and Engineering
- 기본자료저록
- Dissertations Abstracts International. 87-02B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■007cr#unu||||||||
■020 ▼a9798291583920
■035 ▼a(MiAaPQ)AAI32168890
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a530
■1001 ▼aLiu, Tzu-chen.▼0(orcid)0000-0002-1839-5237
■24510▼aComputational Modeling of Order and Disorder in Multicomponent Materials
■260 ▼a[Sl]▼bNorthwestern University▼c2025
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2025
■300 ▼a168 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 87-02, Section: B.
■500 ▼aAdvisor: Wolverton, Christopher.
■5021 ▼aThesis (Ph.D.)--Northwestern University, 2025.
■520 ▼aModern computational capacity enables the efficient discovery of advanced materials whose complexity far exceeds that of the traditional materials long relied upon by humankind. Among many, multicomponent crystalline materials have drawn significant interest for their compositional diversity and flexibility, providing a broad design space to optimize properties and reduce reliance on scarce elements. At finite temperature, a higher compositional degree of freedom is accompanied by greater configurational complexity on the lattice, owing to the configurational entropy contribution from multicomponents to the free energy minimization. Their corresponding complicated order and disorder phenomena not only govern practical material properties but also offer a fascinating playground for challenging the capability of toolkits owned by computational materials science researchers. Targeting material properties for energy and functional applications in cation-disordered rocksalt-type cathodes and medium-entropy alloys, this thesis integrates a broad spectrum of topics in the computational modeling of order and disorder in multicomponent materials: capabilities of modeling techniques; efficient high-throughput screening that enables statistical evaluation of elemental ordering tendencies; the fundamental understanding of ordering behavior on the face-centered cubic lattice through Monte Carlo mappings; and the uncertainty introduced by the Hubbard correction in density functional theory calculations that affects the accuracy of disordered materials discovery. Finally, a dedicated chapter outlines future work, posing new questions that emerge from the advanced understanding gained in this thesis.
■590 ▼aSchool code: 0163.
■650 4▼aComputational physics
■650 4▼aMaterials science
■650 4▼aEnergy
■653 ▼aFree energy minimization
■653 ▼aMonte Carlo mappings
■653 ▼aMulticomponent crystalline materials
■690 ▼a0794
■690 ▼a0216
■690 ▼a0791
■71020▼aNorthwestern University▼bMaterials Science and Engineering.
■7730 ▼tDissertations Abstracts International▼g87-02B.
■790 ▼a0163
■791 ▼aPh.D.
■792 ▼a2025
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17358984▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
