Theoretical and Systematics Mineralogy
Computational and Theoretical Studies of Earth and Planetary Materials
Co-Conveners
Jun Tsuchiya, The University of Osaka
Bijaya Karki, Louisiana State University
Zhongqing Wu, University of Science and Technology of China
Yunguo Li, University of Science and Technology of China
Razvan Caracas, Institut de Physique du Globe de Paris
Recent advances in theoretical and computational methods in Earth and planetary materials science now allow researchers to investigate materials under extreme pressure–temperature conditions, explore more complex compositions and structures, access a broader spectrum of physical properties, and achieve higher computational accuracy. A wide range of state-of-the-art methods are now being employed, including first-principles density functional theory and beyond-DFT calculations, ab initio and classical molecular dynamics, machine-learning interatomic potentials, path-integral simulations, lattice dynamics and anharmonic phonon calculations, Monte Carlo techniques, free-energy and thermodynamic modeling, as well as multiscale simulations that link atomistic calculations to continuum-scale or geophysical models. These developments have significantly expanded both the scale of systems that can be investigated and the diversity of physical and chemical phenomena that can be addressed, including elasticity, element partitioning, isotope fractionation, anharmonicity, transport processes, nuclear quantum effects, and phase transitions.
This session aims to showcase the breadth and depth of computational studies of materials relevant to the interiors of the Earth and other planetary bodies. We welcome contributions that employ diverse theoretical and simulation techniques to investigate the structure, stability, elasticity, transport, chemistry, and dynamical behavior of minerals and related materials. Studies that combine multiple computational approaches, or that integrate theoretical predictions with experimental data and geophysical or planetary observations, are particularly encouraged.
