- Letter
Short-range order parameter expansions for simple configurational energetics
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.