자료유형  

 학위논문

Control Number  

0017164251

International Standard Book Number  

9798384482017

Dewey Decimal Classification Number  

530

Main Entry-Personal Name  

Luo, Chenxing.

Publication, Distribution, etc. (Imprint  

[S.l.] : Columbia University., 2024

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2024

Physical Description  

193 p.

General Note  

Source: Dissertations Abstracts International, Volume: 86-04, Section: B.

General Note  

Advisor: Wentzcovitch, Renata M.

Dissertation Note  

Thesis (Ph.D.)--Columbia University, 2024.

Summary, Etc.  

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.

Subject Added Entry-Topical Term  

Computational physics.

Subject Added Entry-Topical Term  

Applied physics.

Subject Added Entry-Topical Term  

Geophysics.

Index Term-Uncontrolled  

Ab initio calculation

Index Term-Uncontrolled  

Atomistic simulation

Index Term-Uncontrolled  

Density functional theory

Index Term-Uncontrolled  

Elasticity

Index Term-Uncontrolled  

Extreme pressures

Index Term-Uncontrolled  

Hydrogen bond

Added Entry-Corporate Name  

Columbia University Materials Science and Engineering

Host Item Entry  

Dissertations Abstracts International. 86-04B.

Electronic Location and Access  

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Control Number  

joongbu:657393