Ab initio prediction of acoustic anisotropy of Fe, Ni, and FeNi in the Earth’s inner core

In this project, we are attempting to determine the specific crystal structure and thermoelastic properties of the inner core of planet Earth and other rocky (exo-)planets using ab initio methods. More specifically, we are currently investigating the effect of pressure, Ni content and stacking faults on the acoustic anisotropy of close-packed iron. By calculating the elastic constants of several crystal structures of Fe, Ni and FeNi using DFT, we can determine sound velocities and anisotropies at different pressures.