Hydration-driven stabilization and volume collapse of grain boundaries in Mg2SiO4 forsterite predicted by first-principles simulations

Ghosh, Dipta B.; Karki, Bijaya B.; Wang, Jianwei

doi:10.2138/am-2021-7732

Title: Hydration-driven stabilization and volume collapse of grain boundaries in Mg2SiO4 forsterite predicted by first-principles simulations

Journal Article · 31 March 2022 · American Mineralogist

DOI: https://doi.org/10.2138/am-2021-7732 · OSTI ID:1865518

^[1]; Karki, Bijaya B. ^[2];

^[2]

Louisiana State Univ., Baton Rouge, LA (United States); Louisiana State University
Louisiana State Univ., Baton Rouge, LA (United States)

Grain boundaries in mantle minerals are of critical importance to geophysical and geochemical processes of the Earth’s interior. One of the fundamental issues is to understand how the water (H₂O) component influences the properties of grain boundaries in silicate materials. Here, we report the results of the structure and stability of several tilt grain boundaries in Mg₂SiO₄ forsterite over the pressure range 0 to 15 GPa using density functional theory-based first-principles simulations. Here, the results suggest greater energetic stability and hydration-driven volume collapse (negative excess volume) at zero pressure for the majority of hydrous grain boundaries relative to the anhydrous (dry) ones. All the hydrous grain boundaries become increasingly favorable at elevated pressures as the calculated hydration enthalpy systematically decreases with increasing pressure. The hydrous components at the interfacial regions are predominantly in the hydroxyl form and, to a lesser extent, in the molecular H₂O form. Their calculated ratio ranges from 1.6 to 8.7 among the different grain boundary configurations. Our structural analysis also reveals that the hydroxyls are bound to either both Mg and Si or to Mg only. In comparison, the molecular species are bound only to Mg sites. Besides direct oxygen-hydrogen bonding, intermolecular hydrogen bonding becomes important with compression. On the basis of our results, we suggest that local atomic rearrangements caused by dissociative adsorption of water facilitate efficient compaction of the boundary interfaces, which, in turn, results in greater relative stability of hydrous grain boundaries. This means that water prefers to be incorporated within the grain boundaries over the bulk of silicate materials.

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Research Organization:: Louisiana State Univ., Baton Rouge, LA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation

Grant/Contract Number:: SC0016584; AC02-05CH11231

OSTI ID:: 1865518

Journal Information:: American Mineralogist, Journal Name: American Mineralogist Journal Issue: 4 Vol. 107; ISSN 0003-004X

Publisher:: Mineralogical Society of AmericaCopyright Statement

Country of Publication:: United States

Language:: English

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