Adaptive crystal structures: CuAu and NiPt.
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.
Sanati
M
M
National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
Wang
L G
LG
Zunger
Alex
A