ES22-Wan

2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Wan, Tianqi - Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY

Title: Spin State and Structural Stability of Ferropericlase up to 30 Mbar

Abstract: Ferropericlase (Fp), (Mg1-xFex)O, the second most abundant mineral in the Earth mantle, is expected to be an essential component of the deep mantle of terrestrial super-Earths. Thus, an understanding of Fp across a wide range of pressure, temperature, and iron concentrations is crucial to model the internal structure and dynamics of terrestrial exoplanets. Understanding pressure-induced electronic spin transitions in iron in Fp is a challenging problem given the strongly correlated nature of iron. Here, we present an LDA+Usc study of the structure and magnetic ground state of Fp from 200 GPa to 3 TPa in a range of iron concentrations, xFe, varying from ~3% to 25%. The quasiharmonic approximation (QHA) is used to compute the free energy and stability field of the B1 an B2 phases, as well as thermodynamic properties of these phases up to 3 Mbar. Such properties will be useful in modeling the mantle of super-Earth-type planets.

Other authors: Sun, Yang - Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA Renata, Wentzcovitch - Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA

 

Spin State and Structural Stability of Ferropericlase up to 30 Mbar