Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5453072 | Computational Materials Science | 2017 | 5 Pages |
Abstract
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the proposed method has a similar accuracy as the state-of-the-art cluster expansion method, and a better accuracy when the fitting dataset size is small. The proposed model has only two tunable parameters-one for the interaction range and one for the interaction complexity.
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
A. Shapeev,