A critical assessment of interatomic potentials for modelling lattice defects in forsterite MgSiO from 0 to 12 GPa

P Hirel, J Furstoss, P Carrez - Physics and Chemistry of Minerals, 2021 - Springer
P Hirel, J Furstoss, P Carrez
Physics and Chemistry of Minerals, 2021Springer
Five different interatomic potentials designed for modelling forsterite Mg 2 SiO 4 are
compared to ab initio and experimental data. The set of tested properties include lattice
constants, material density, elastic wave velocity, elastic stiffness tensor, free surface
energies, generalized stacking faults, neutral Frenkel and Schottky defects, in the pressure
range 0-12 GPa relevant to the Earth's upper mantle. We conclude that all interatomic
potentials are reliable and applicable to the study of point defects. Stacking faults are …
Abstract
Five different interatomic potentials designed for modelling forsterite MgSiO are compared to ab initio and experimental data. The set of tested properties include lattice constants, material density, elastic wave velocity, elastic stiffness tensor, free surface energies, generalized stacking faults, neutral Frenkel and Schottky defects, in the pressure range  GPa relevant to the Earth’s upper mantle. We conclude that all interatomic potentials are reliable and applicable to the study of point defects. Stacking faults are correctly described by the THB1 potential, and qualitatively by the Pedone2006 potential. Other rigid-ion potentials give a poor account of stacking fault energies, and should not be used to model planar defects or dislocations. These results constitute a database on the transferability of rigid-ion potentials, and provide strong physical ground for simulating diffusion, dislocations, or grain boundaries.
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