Lower mantle mineral studies

Jan 2022 - Present

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.

[full-scale poster] [poster presentation]

Spin Crossover in Ferropericlase in the Earth's Lower Mantle from LDA + U_SC Calculations

Apr 2021 - Present

The pressure- and temperature-induced high spin (HS) to low spin (LS) crossover of Fe²⁺ ions in ferropericlase (Fp), Mg_(1-x)Fe_xO, affects various mantle properties. We present results from a free energy model that goes beyond the ideal HS-LS solid solution framework.

[paper] [full-scale poster] [poster presentation] [talk]

pgm: Python package for phonon gas model

Jun 2020 - Apr 2022

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.

[poster] [talk]

ε-Fe Research Repositories

Jun 2018 - Feb 2021

The likely stable phase of iron at the extreme conditions of terrestrial planetary cores.

[paper] [poster] [talk]

Frontend Development Projects

Always Online

Including multiple websites and webapps designs, i.e., group website for Wentzcovitch research group, webapp for pseudopotentials library, customized website designs.

Service to Science Community

Always Online

Service and Milestones

• 2022 USAfrI workshop - social media channel operator, Zoom technician
• ES22 conference - event planning, technician