Title

Critical Assessment Of Classical Potentials For Mgsio 3 Perovskite With Application To Thermal Conductivity Calculations

Keywords

Boltzmann transport equation; Classical potentials; Magnesium silicate; Thermal conductivity

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 MgSiO 3 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 MgSiO 3 perovskite properties. The addition of a shell model or many-body interactions does not lead to any systematic improvement. © 2012 Elsevier B.V.

Publication Date

11-1-2012

Publication Title

Physics of the Earth and Planetary Interiors

Volume

210-211

Number of Pages

75-89

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.pepi.2012.08.002

Socpus ID

84867416505 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84867416505

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