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Complexions and stoichiometry of the 60.8°//[100](011) symmetrical tilt grain boundary in Mg2SiO4 forsterite: a combined empirical potential and first-principles study

Abstract : In this work we explore the low energy complexions of the symmetrical tilt grain boundary (GB) 60.8°//[100](011) in forsterite through molecular dynamics and first principles calculations. Using conservative sampling, we find six stoichiometric complexions with energies ranging from 0.66 to 1.25 J.m−2. We investigate the segregation of MgO vacancy pairs, and find that in most cases it is more favorable for vacancies to lie within the GBs than in the surrounding crystals, leading to new atomic structures. From these results we infer that at finite temperature when vacancies are present in the system, GBs are likely to absorb them and to be non-stoichiometric. We find many GB complexions containing a free oxygen ion, which may have profound implications for geological processes.
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https://hal.univ-lille.fr/hal-03664126
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Soumis le : mardi 10 mai 2022 - 17:26:06
Dernière modification le : mercredi 11 mai 2022 - 04:38:25

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  • HAL Id : hal-03664126, version 1

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Jean Furstoss, Pierre Hirel, Philippe Carrez, Patrick Cordier. Complexions and stoichiometry of the 60.8°//[100](011) symmetrical tilt grain boundary in Mg2SiO4 forsterite: a combined empirical potential and first-principles study. American Mineralogist, Mineralogical Society of America, 2022, American Mineralogist. ⟨hal-03664126⟩

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