Adaptive Crystal Structures: CuAu and NiPt

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

doi:10.1103/PhysRevLett.90.045502

Adaptive Crystal Structures: CuAu and NiPt

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

Physics

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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 language	English
Pages (from-to)	4
Number of pages	1
Journal	Physical Review Letters
Volume	90
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevLett.90.045502
State	Published - 2003

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Adaptive Crystal Structures: CuAu and NiPt

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