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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Autores principales: Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, Gus L. W. Hart
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/47b2072bae1e4a3da976b0281a49afb1
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