Machine-learned interatomic potentials for alloys and alloy phase diagrams

Abstract We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTPs) are polynomial-like functions of interatomic distances and angles. The Gaussian approximat...

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Bibliografiske detaljer

Principais autores:	Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, Gus L. W. Hart
Format:	Artigo
Sprog:	Inglês
Udgivet:	Nature Portfolio 2021-01-01
Serier:	npj Computational Materials
Online adgang:	https://doi.org/10.1038/s41524-020-00477-2
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