Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session D24: Matter at Extreme Conditions: Planetary Materials II
3:00 PM–5:48 PM,
Monday, March 14, 2022
Room: McCormick Place W-186C
Sponsoring Units: GSCCM DCOMP
Chair: Anatoly Belonoshko, Royal Institute of Technology
Abstract: D24.00005 : A systematic DFT study of mineral properties using ab initio workflows*
4:12 PM–4:24 PM
Renata M Wentzcovitch
Here, we present the ab initio results facilitated by express of several minerals: akimotoite, albite, bridgmanite, coesite, lime, stishovite, etc. They cover a wide range of crystal systems. For each material, we calculate their thermodynamic properties using the quasi-harmonic approximation with three groups of exchange-correlation functionals: LDA, PBE-GGA, and PBEsol. Their thermoelastic properties are also calculated by the elasticity workflow using the Wu–Wentzcovitch semi-analytical method. These results are compared to other ab initio calculations and experiments, verifying the performance of these functionals and the utility of express.
*Research supported by DOE award DESC0019759.
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