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Atomistic Simulations of Minerals at Extreme Conditions
Atomistic Simulations of Minerals at Extreme Conditions
Detailed Information
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20250211152938
- ISBN
- 9798384482017
- DDC
- 530
- 저자명
- Luo, Chenxing.
- 서명/저자
- Atomistic Simulations of Minerals at Extreme Conditions
- 발행사항
- [Sl] : Columbia University, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 193 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-04, Section: B.
- 주기사항
- Advisor: Wentzcovitch, Renata M.
- 학위논문주기
- Thesis (Ph.D.)--Columbia University, 2024.
- 초록/해제
- 요약Understanding the Earth's interior requires exploring minerals under extreme pressures and temperatures, conditions often unattainable by experimental methods. Atomistic simulations provide a powerful tool to investigate these extreme environments, offering insights into minerals' physical and chemical behavior deep within the Earth. However, complex phase relations and pronounced anharmonic effects pose significant challenges to these simulations. To address these challenges, we developed advanced methodologies and employed cutting-edge atomistic simulation techniques. Our work focused on modeling phonon behavior, simulating X-ray, IR, and Raman spectroscopy, and evaluating key properties such as thermodynamics, compressive strength, and thermoelasticity. We extended the quasiharmonic approximation for thermoelasticity and introduced a new formalism for third-order elasticity to tackle the complexities inherent in these systems. Our research sheds light on phenomena like hydrogen bond disordering, tunneling, diffusion, and hydrogen bond-induced elastic anisotropy under extreme pressure. These advancements significantly enhance our understanding of the thermal and chemical structures of the Earth's deep interior.
- 일반주제명
- Computational physics
- 일반주제명
- Applied physics
- 일반주제명
- Geophysics
- 키워드
- Elasticity
- 키워드
- Hydrogen bond
- 기타저자
- Columbia University Materials Science and Engineering
- 기본자료저록
- Dissertations Abstracts International. 86-04B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■00520250211152938
■006m o d
■007cr#unu||||||||
■020 ▼a9798384482017
■035 ▼a(MiAaPQ)AAI31564521
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a530
■1001 ▼aLuo, Chenxing.
■24510▼aAtomistic Simulations of Minerals at Extreme Conditions
■260 ▼a[Sl]▼bColumbia University▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a193 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-04, Section: B.
■500 ▼aAdvisor: Wentzcovitch, Renata M.
■5021 ▼aThesis (Ph.D.)--Columbia University, 2024.
■520 ▼aUnderstanding the Earth's interior requires exploring minerals under extreme pressures and temperatures, conditions often unattainable by experimental methods. Atomistic simulations provide a powerful tool to investigate these extreme environments, offering insights into minerals' physical and chemical behavior deep within the Earth. However, complex phase relations and pronounced anharmonic effects pose significant challenges to these simulations. To address these challenges, we developed advanced methodologies and employed cutting-edge atomistic simulation techniques. Our work focused on modeling phonon behavior, simulating X-ray, IR, and Raman spectroscopy, and evaluating key properties such as thermodynamics, compressive strength, and thermoelasticity. We extended the quasiharmonic approximation for thermoelasticity and introduced a new formalism for third-order elasticity to tackle the complexities inherent in these systems. Our research sheds light on phenomena like hydrogen bond disordering, tunneling, diffusion, and hydrogen bond-induced elastic anisotropy under extreme pressure. These advancements significantly enhance our understanding of the thermal and chemical structures of the Earth's deep interior.
■590 ▼aSchool code: 0054.
■650 4▼aComputational physics
■650 4▼aApplied physics
■650 4▼aGeophysics
■653 ▼aAb initio calculation
■653 ▼aAtomistic simulation
■653 ▼aDensity functional theory
■653 ▼aElasticity
■653 ▼aExtreme pressures
■653 ▼aHydrogen bond
■690 ▼a0216
■690 ▼a0215
■690 ▼a0373
■690 ▼a0467
■71020▼aColumbia University▼bMaterials Science and Engineering.
■7730 ▼tDissertations Abstracts International▼g86-04B.
■790 ▼a0054
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17164251▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
