Grand canonical molecular dynamics simulations of Cu–Au nanoalloys in thermal equilibrium using reactive ANN potentials

Title
Grand canonical molecular dynamics simulations of Cu–Au nanoalloys in thermal equilibrium using reactive ANN potentials
Authors
Keywords
Density-functional theory, Grand canonical molecular dynamics, Monte-Carlo, Artificial neural network, Cu–Au alloy, Thermal equilibrium
Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 110, Issue -, Pages 20-28
Publisher
Elsevier BV
Online
2015-08-12
DOI
10.1016/j.commatsci.2015.07.046

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