Atomic structure of low-index and (11n) surfaces in ordered Cu3Au

被引：15

作者：

Aslanides, A ^{[1
]}

Hayoun, M ^{[1
]}

Pontikis, V ^{[1
]}

机构：

[1] ECOLE POLYTECH,SOLIDES IRRADIES LAB,CEA CEREM,URA CNRS 1380,F-91128 PALAISEAU,FRANCE

来源：

SURFACE SCIENCE | 1997年 / 370卷 / 01期

关键词：

alloys; computer simulations; low index single crystal surfaces; semi-empirical models and model calculations; surface energy; vicinal single crystal surfaces;

D O I：

10.1016/S0039-6028(96)01128-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

By computing the surface energy at T=0 K, we test the relative stability of various among possible atomic configurations of low-index and (11n) surfaces in the L1(2) compound Cu3Au. The computations rely on two n-body phenomenological potentials and are performed using a classical energy minimization scheme. The energy of (100) and (110) surfaces is at a minimum for a mixed composition terminal layer, in agreement with available experimental results and previous calculations. For (113) and (115) surfaces the minimum energy is obtained when all (100) terraces are mixed. In this case, the height and width of steps and terraces are twice as large as those of a standard surface configuration.

引用

页码：L163 / L167

页数：5

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