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Short-range order parameter expansions for simple configurational energetics

Flynn Walsh

Phys. Rev. Materials 8, L100801 – Published 3 October, 2024

DOI: https://doi.org/10.1103/PhysRevMaterials.8.L100801

Abstract

Local chemical environments of multicomponent crystals are parametrized according to basis vectors of their irreducible invariant subspaces. These short-range order parameters enable Taylor expansions of configurational properties that easily incorporate additional couplings. As one example, expansions including long-range composition can describe the energies of many alloys more accurately than conventional cluster expansions while using far fewer neighbors and basis functions.

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