Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface

Ming Geng*, Hannes Jonsson

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The stability of possible termination structures for the (010) surface of forsterite, Mg2SiO4, is studied using a density functional theory (DFT)-based thermodynamic approach. The DFT calculations are used to estimate the surface Gibbs free energy of various surface structures and compare their stability as a function of the chemical environment. Among nine possible terminations, the SiO-II, M2, and O-II terminations are found to be most stable as conditions range from Mg-poor to Mg-rich. This relative stability order remains the same at elevated temperatures. The surface phase diagram obtained provides ground for further theoretical studies of chemical processes on forsterite surfaces in terrestrial planets.
Original languageEnglish
JournalJournal of Physical Chemistry C
Volume123
Issue number1
Pages (from-to)464-472
ISSN1932-7447
DOIs
Publication statusPublished - 2019

Cite this

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title = "Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface",
abstract = "The stability of possible termination structures for the (010) surface of forsterite, Mg2SiO4, is studied using a density functional theory (DFT)-based thermodynamic approach. The DFT calculations are used to estimate the surface Gibbs free energy of various surface structures and compare their stability as a function of the chemical environment. Among nine possible terminations, the SiO-II, M2, and O-II terminations are found to be most stable as conditions range from Mg-poor to Mg-rich. This relative stability order remains the same at elevated temperatures. The surface phase diagram obtained provides ground for further theoretical studies of chemical processes on forsterite surfaces in terrestrial planets.",
author = "Ming Geng and Hannes Jonsson",
year = "2019",
doi = "10.1021/acs.jpcc.8b09047",
language = "English",
volume = "123",
pages = "464--472",
journal = "The Journal of Physical Chemistry Part C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "1",

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Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface. / Geng, Ming; Jonsson, Hannes.

In: Journal of Physical Chemistry C, Vol. 123, No. 1, 2019, p. 464-472.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface

AU - Geng, Ming

AU - Jonsson, Hannes

PY - 2019

Y1 - 2019

N2 - The stability of possible termination structures for the (010) surface of forsterite, Mg2SiO4, is studied using a density functional theory (DFT)-based thermodynamic approach. The DFT calculations are used to estimate the surface Gibbs free energy of various surface structures and compare their stability as a function of the chemical environment. Among nine possible terminations, the SiO-II, M2, and O-II terminations are found to be most stable as conditions range from Mg-poor to Mg-rich. This relative stability order remains the same at elevated temperatures. The surface phase diagram obtained provides ground for further theoretical studies of chemical processes on forsterite surfaces in terrestrial planets.

AB - The stability of possible termination structures for the (010) surface of forsterite, Mg2SiO4, is studied using a density functional theory (DFT)-based thermodynamic approach. The DFT calculations are used to estimate the surface Gibbs free energy of various surface structures and compare their stability as a function of the chemical environment. Among nine possible terminations, the SiO-II, M2, and O-II terminations are found to be most stable as conditions range from Mg-poor to Mg-rich. This relative stability order remains the same at elevated temperatures. The surface phase diagram obtained provides ground for further theoretical studies of chemical processes on forsterite surfaces in terrestrial planets.

U2 - 10.1021/acs.jpcc.8b09047

DO - 10.1021/acs.jpcc.8b09047

M3 - Journal article

VL - 123

SP - 464

EP - 472

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

SN - 1932-7447

IS - 1

ER -