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
SN - 1932-7447
VL - 123
SP - 464
EP - 472
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 1
ER -