Accurate representation of formation energies of crystalline alloys with many components

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.

13 pages, 5 figures; a 23-component test case added and compared to compressive sensing, journal reference and DOI added