Adaptive Crystal Structures: CuAu and NiPt

Abstract

We discover that Au-rich Cu1-xAux and Pt-rich Ni1-xPtx contain a composition range in which there is a quasicontinuum of stable, ordered "adaptive structures" made of (001) repeat units of simple structural motifs. This is found by searching approximately 3x10(6) different fcc configurations whose energies are parametrized via a "cluster expansion" of first-principles-calculated total energies of just a few structures. This structural adaptivity is explained in terms of an anisotropic, long-range strain energy.