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A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg2SiO4 from 0 to 12 GPa

Abstract : Five different interatomic potentials designed for modelling forsterite Mg2SiO4 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 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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https://hal.univ-lille.fr/hal-03435976
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Soumis le : vendredi 19 novembre 2021 - 09:29:27
Dernière modification le : vendredi 1 avril 2022 - 03:45:45
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Pierre Hirel, Jean Furstoss, Philippe Carrez. A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg2SiO4 from 0 to 12 GPa. Physics and Chemistry of Minerals, Springer Verlag, 2021, Physics and chemistry of minerals, 48 (12), ⟨10.1007/s00269-021-01170-6⟩. ⟨hal-03435976⟩

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