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Minerals 2017, 7(10), 183; doi:10.3390/min7100183

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

Dipartimento di Scienze della Terra, dell’Ambiente e della Vita (DISTAV), University of Genova, Corso Europa 26, 16132 Genova, Italy
Received: 21 August 2017 / Revised: 22 September 2017 / Accepted: 25 September 2017 / Published: 28 September 2017
(This article belongs to the Special Issue High Pressure Minerals)
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Abstract

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 calculations performed on large supercells using the finite displacement method and in the framework of quasi-harmonic approximation highlight the performance of the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid density functional in predicting accurate thermodynamic functions (heat capacity, entropy, thermal expansivity, isothermal bulk modulus) and phase reaction boundaries at high pressure and temperature. A first principles Mie–Grüneisen equation of state based on lattice vibrations directly provides a physically-consistent description of thermal pressure and P–V–T relations without any need to rely on empirical parameters or other phenomenological formalisms that could give spurious anomalies or uncontrolled extrapolations at HP–HT. The post-spinel phase transformation, Mg2SiO4 (ringwoodite) = MgO (periclase) + MgSiO3 (bridgmanite), is taken as a computational example to illustrate how first principles theory combined with the use of hybrid functionals is able to provide sound results on the Clapeyron slope, density change and P–T location of equilibrium mineral reactions relevant to mantle dynamics. View Full-Text
Keywords: ab initio; thermodynamics; MgO; phase equilibrium; equation of state; high pressure; high temperature; hybrid DFT; post-spinel transformation ab initio; thermodynamics; MgO; phase equilibrium; equation of state; high pressure; high temperature; hybrid DFT; post-spinel transformation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Belmonte, D. First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Prototypical Material. Minerals 2017, 7, 183.

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