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

页码：4 / 455024

页数：4

共 24 条

[1]

ANDERSON JS, 1973, J CHEM SOC DA, V10, P1107

[2]

BERLEY DM, 1972, PHASE TRANSITION CRI, P329

[3] ORDERING OF THE FACE-CENTERED-CUBIC LATTICE WITH NEAREST-NEIGHBOR INTERACTION [J].