Determining surface phase diagrams including anharmonic effects
Zhou Y, Scheffler M, Ghiringhelli LM (2019)
Publication Type: Journal article
Publication year: 2019
Journal
Book Volume: 100
Article Number: 174106
Journal Issue: 17
DOI: 10.1103/PhysRevB.100.174106
Abstract
We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive atmospheres. Its purpose is to determine in an automated fashion equilibrium phase diagrams for a given potential-energy surface and for any observable sampled in the grand-canonical ensemble. The approach enables an unbiased sampling of the phase space and is embarrassingly parallel. It is demonstrated for a model of the Lennard-Jones system describing a surface in contact with a gas phase. Furthermore, the algorithm is applied to SiM clusters (M=2,4) in contact with an H2 atmosphere, with all interactions described at the ab initio level, i.e., via density-functional theory, with the Perdew-Burke-Ernzerhof gradient-corrected exchange-correlation functional. We identify the most thermodynamically stable phases at finite T,p(H2) conditions.
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APA:
Zhou, Y., Scheffler, M., & Ghiringhelli, L.M. (2019). Determining surface phase diagrams including anharmonic effects. Physical Review B, 100(17). https://doi.org/10.1103/PhysRevB.100.174106
MLA:
Zhou, Yuanyuan, Matthias Scheffler, and Luca M. Ghiringhelli. "Determining surface phase diagrams including anharmonic effects." Physical Review B 100.17 (2019).
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