Equation of State, Compressibility, and Vibrational Properties of Brucite over Wide Pressure and Temperature Ranges: Atomistic Computer Simulations with the Modified ClayFF Classical Force Field - Archive ouverte HAL
Article Dans Une Revue Minerals Année : 2023

Equation of State, Compressibility, and Vibrational Properties of Brucite over Wide Pressure and Temperature Ranges: Atomistic Computer Simulations with the Modified ClayFF Classical Force Field

Evgeny V Tararushkin
  • Fonction : Auteur
Vasily V Pisarev
  • Fonction : Auteur
Andrey G. Kalinichev
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Laboratoire de physique subatomique et des technologies associées
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Résumé

The behavior of brucite over wide ranges of temperatures and pressures is of great interest for fundamental geochemistry and geophysics. Brucite layers and their octahedral Mg(OH)6 structural units constitute an important structural part of layered dense magnesium hydrous silicates (DMHS), which play a major role in mineral equilibria controlling water balance in the subduction zones of the upper mantle. The ClayFF force field was originally developed for atomistic computer simulations of clays and other layered minerals and their hydrated interfaces. The crystallographic parameters of brucite at 25 °C and 1 bar were used, among several others, to develop the original ClayFF parametrization. Its new recent modification, ClayFF-MOH, can more accurately account for the bending of Mg–O–H angles in the brucite structure, and it was used here to test the applicability of this simple classical model over very wide ranges of temperature and pressure well beyond the range of its original implementation (up to 600 °C and 15 GPa). The pressure and temperature dependencies of brucite crystallographic parameters, the compressibility of the crystal lattice, the coefficients of thermal expansion, and the vibrational spectra were calculated in a series of classical molecular dynamics simulations using the ClayFF-MOH model and compared with a diverse set of available experimental data, including X-ray diffractometry, neutron scattering, IR and Raman spectroscopy. These new results demonstrated that ClayFF-MOH, as simple and approximate as it is, can be quite accurate in predicting many mineral properties at subduction zone conditions, which greatly expands the area of its applicability.

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Physique [physics]

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https://hal.science/hal-04074730

Soumis le : mercredi 19 avril 2023-15:39:23

Dernière modification le : mardi 17 septembre 2024-15:58:37

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Dates et versions

hal-04074730 , version 1 (19-04-2023)

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Citer

Evgeny V Tararushkin, Vasily V Pisarev, Andrey G. Kalinichev. Equation of State, Compressibility, and Vibrational Properties of Brucite over Wide Pressure and Temperature Ranges: Atomistic Computer Simulations with the Modified ClayFF Classical Force Field. Minerals, 2023, 13 (3), pp.408. ⟨10.3390/min13030408⟩. ⟨hal-04074730⟩

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