Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

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Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure. / Geng, Ming; Jonsson, Hannes.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 3, 2019, p. 1009-1013.

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

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@article{fe47828395564a9c987d0d51d1e1c468,
title = "Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure",
abstract = "Bridgmanite, a high temperature and pressure form of MgSiO3, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge of the most stable surface terminations is important for understanding various geochemical processes as well as likely slip planes. A density functional theory based thermodynamic approach is used here to establish the range of stability of bridgmanite as well as possible termination structures of the (001), (010), (100) and (011) surfaces as a function of the chemical potential of oxygen and magnesium. The vibrational contribution to the Gibbs free energy is found to be essential for obtaining a stability region of bridgmanite in the phase diagram. The most stable surface termination of bridgmanite varies between three different atomic structures depending on the chemical potential of oxygen and magnesium. The results presented provide a basis for further theoretical studies of the chemical processes on bridgmanite surfaces in the Earth's mantle and slip plane analysis.",
author = "Ming Geng and Hannes Jonsson",
year = "2019",
doi = "10.1039/c8cp06702c",
language = "English",
volume = "21",
pages = "1009--1013",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "3",

}

RIS

TY - JOUR

T1 - Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

AU - Geng, Ming

AU - Jonsson, Hannes

PY - 2019

Y1 - 2019

N2 - Bridgmanite, a high temperature and pressure form of MgSiO3, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge of the most stable surface terminations is important for understanding various geochemical processes as well as likely slip planes. A density functional theory based thermodynamic approach is used here to establish the range of stability of bridgmanite as well as possible termination structures of the (001), (010), (100) and (011) surfaces as a function of the chemical potential of oxygen and magnesium. The vibrational contribution to the Gibbs free energy is found to be essential for obtaining a stability region of bridgmanite in the phase diagram. The most stable surface termination of bridgmanite varies between three different atomic structures depending on the chemical potential of oxygen and magnesium. The results presented provide a basis for further theoretical studies of the chemical processes on bridgmanite surfaces in the Earth's mantle and slip plane analysis.

AB - Bridgmanite, a high temperature and pressure form of MgSiO3, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge of the most stable surface terminations is important for understanding various geochemical processes as well as likely slip planes. A density functional theory based thermodynamic approach is used here to establish the range of stability of bridgmanite as well as possible termination structures of the (001), (010), (100) and (011) surfaces as a function of the chemical potential of oxygen and magnesium. The vibrational contribution to the Gibbs free energy is found to be essential for obtaining a stability region of bridgmanite in the phase diagram. The most stable surface termination of bridgmanite varies between three different atomic structures depending on the chemical potential of oxygen and magnesium. The results presented provide a basis for further theoretical studies of the chemical processes on bridgmanite surfaces in the Earth's mantle and slip plane analysis.

U2 - 10.1039/c8cp06702c

DO - 10.1039/c8cp06702c

M3 - Journal article

VL - 21

SP - 1009

EP - 1013

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 3

ER -