Adaptive Crystal Structures: CuAu and NiPt

M. Sanati, L. G. Wang, Alex Zunger

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


We discover that Au-rich [Formula presented] and Pt-rich [Formula presented] 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 [Formula presented] 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.

Original languageEnglish
Pages (from-to)4
Number of pages1
JournalPhysical Review Letters
Issue number4
StatePublished - 2003


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