Accurate representation of formation energies of crystalline alloys with many components

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21 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)26-30
Number of pages5
JournalComputational Materials Science
Volume139
DOIs
Publication statusPublished - Nov 2017

Keywords

  • Cluster expansion
  • Formation energies of alloys
  • High entropy alloys

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