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arxiv: 1612.03359 · v2 · pith:MUQSS2PMnew · submitted 2016-12-11 · ⚛️ physics.comp-ph · cond-mat.mtrl-sci

Accurate representation of formation energies of crystalline alloys with many components

classification ⚛️ physics.comp-ph cond-mat.mtrl-sci
keywords accuracyalloyscrystallineenergiesformationinteractionmethodmodel
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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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