Adaptive crystal structures: CuAu and NiPt

被引：59
|
作者：
Sanati, M [1 ]
Wang, LG [1 ]
Zunger, A [1 ]
机构：
[1] Natl Renewable Energy Lab, Golden, CO 80401 USA
来源：
PHYSICAL REVIEW LETTERS | 2003年 / 90卷 / 04期
关键词：
D O I：
10.1103/PhysRevLett.90.045502
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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 similar to3x10(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.
引用
收藏
页码：455021 / 455024
页数：4
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