Critical assessment of classical potentials for MgSiO3 perovskite with application to thermal conductivity calculations

    Authors

    Y. Chen; A. Chernatynskiy; D. Brown; P. K. Schelling; E. Artacho;S. R. Phillpot

    Comments

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    Abbreviated Journal Title

    Phys. Earth Planet. Inter.

    Keywords

    Thermal conductivity; Classical potentials; Magnesium silicate; Boltzmann transport equation; EARTHS LOWER MANTLE; V-T EQUATION; MOLECULAR-DYNAMICS SIMULATION; LATTICE-DYNAMICS; COMPUTER-SIMULATION; ELASTIC PROPERTIES; HIGH-PRESSURE; SINGLE-CRYSTAL; THERMOELASTIC PROPERTIES; INTERATOMIC; POTENTIALS; Geochemistry & Geophysics

    Abstract

    Atomistic simulations using classical empirical potentials are an invaluable tool for studying minerals in lower-mantle conditions. Here we systematically survey literature potentials for MgSiO3 perovskite. The value of the present work is two-fold: (i) a systematic data set for a large number of potentials is determined, reproducing previous results where they exist and filling in gaps where they do not, and (ii) the first predictions using these potentials for the thermal-transport properties critical to geothermal models is provided. We focus particularly on the thermal expansion and the thermal-transport properties, both of which probe the anharmonic structure of the potential. Simple two-body potentials with the partially-ionic charges are found to be the most successful representation of MgSiO3 perovskite properties. The addition of a shell model or many-body interactions does not lead to any systematic improvement. (C) 2012 Elsevier B.V. All rights reserved.

    Journal Title

    Physics of the Earth and Planetary Interiors

    Volume

    210

    Publication Date

    1-1-2012

    Document Type

    Article

    Language

    English

    First Page

    75

    Last Page

    89

    WOS Identifier

    WOS:000311658500007

    ISSN

    0031-9201

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