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

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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
CitationsWeb of Science® Times Cited: No match on DOI

ID: 166166910