First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Prototypical Material

First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Prototypical Material

Ab initio thermodynamic properties, equation of state and phase stability of periclase (MgO, B1-type structure) have been investigated in a broad P–T range (0–160 GPa; 0–3000 K) in order to set a model reference system for phase equilibria simulations under deep Earth conditions. Phonon dispersion c...

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Bibliographic Details
Main Author: Donato Belmonte
Format: Article
Language:English
Published: MDPI AG 2017-09-01
Series:Minerals
Subjects:
ab initio
thermodynamics
MgO
phase equilibrium
equation of state
high pressure
high temperature
hybrid DFT
post-spinel transformation
Online Access:https://www.mdpi.com/2075-163X/7/10/183

Internet

https://www.mdpi.com/2075-163X/7/10/183

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