First part: study the post-perovskite transition in Fe- and Al-bearing bridgmanite from DFT + U. Final target: organize ab initio results and engage in packages and database.
The pressure- and temperature-induced high spin (HS) to low spin (LS) crossover of Fe2+ ions in ferropericlase (Fp), Mg(1-x)FexO, affects various mantle properties. We present results from a free energy model that goes beyond the ideal HS-LS solid solution framework.
A useful tool to compute thermodynamic properties at extreme conditions, i.e., high temperature or pressure, by addressing effects: anharmonicity, electronic thermal excitations. Examples: ε-Fe, CaPv.
The likely stable phase of iron at the extreme conditions of terrestrial planetary cores.
Including multiple websites and webapps designs, i.e., group website for Wentzcovitch research group, webapp for pseudopotentials library, customized website designs.
Service and Milestones