2024 Theses Doctoral
Atomistic simulations of minerals at extreme conditions
Understanding 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.
Subjects
Files
- Luo_columbia_0054D_18837.pdf application/pdf 4.58 MB Download File
More About This Work
- Academic Units
- Materials Science and Engineering
- Thesis Advisors
- Wentzcovitch, Renata Maria Mattosinho
- Degree
- Ph.D., Columbia University
- Published Here
- October 16, 2024