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

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 f...

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Bibliographic Details
Published in:Physics and chemistry of minerals 2021-12, Vol.48 (12)
Main Authors: Hirel, Pierre, Furstoss, Jean, Carrez, Philippe
Format: Article
Language:English
Subjects:
Condensed Matter
Crystal defects
Crystallography and Scattering Methods
Earth and Environmental Science
Earth mantle
Earth Sciences
Elastic properties
Elastic waves
Forsterite
Free surfaces
Geochemistry
Grain boundaries
Lattice parameters
Lattice vacancies
Materials Science
Mineral Resources
Mineralogy
Modelling
Original Paper
Physics
Point defects
Stacking faults
Stiffness
Tensors
Upper mantle
Wave velocity
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Summary: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 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.
ISSN:0342-1791
1432-2021
DOI:10.1007/s00269-021-01170-6