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arXiv · 1612.03359

Accurate representation of formation energies of crystalline alloys with many components

Alexander Shapeev
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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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Alexander Shapeev. 2017-08-01. Accurate representation of formation energies of crystalline alloys with many components. https://doi.org/10.1016/j.commatsci.2017.07.010

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