2018/08/31 by Ming Geng, Hannes Jónsson · 1 citation
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical stability #Chemistry #Computational chemistry #Density functional theory #Forsterite #Geometry #Gibbs free energy #High-pressure geophysics and materials #Materials science #Mineralogy #Phase (matter) #Phase diagram #Physics #Stability (learning theory) #Surface (topology) #Surface energy #Thermodynamics #nanoparticles nucleation surface interactions #physics.chem-ph #physics.geo-ph
paper · pdf · doi:10.1021/acs.jpcc.8b09047
openalex created_date 2018/09/07 · arxiv created 2018/09/13 · openalex publication_date 2018/12/06 · arxiv updated 2019/04/15 · openalex updated_date 2026/08/05
The stability of possible termination structures for the (010) surface of forsterite, Mg 2 SiO 4, 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.