Surface composition of alloys via BFS atomistic Monte Carlo simulation

被引：7

作者：

Good, B ^{[1
]}

Bozzolo, G ^{[1
]}

机构：

[1] Ohio Aerospace Inst, Cleveland, OH 44142 USA

来源：

SURFACE SCIENCE | 2002年 / 507卷

关键词：

alloys; semi-empirical models and model calculations computer simulations; surface segregation;

D O I：

10.1016/S0039-6028(02)01344-4

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：

We have computed, via Monte Carlo atomistic simulation, the heats of segregation for the (100) surface of bee binary alloys, including all combinations of V, Cr, Fe, Nb, Ta and W. Energetics are computed using the Bozzolo-Ferrante-Smith method for alloys, with and without atomistic relaxation. We discuss segregation trends in the context of the mechanisms believed to drive the segregation, and examine in more detail specific binaries in which the effects of these mechanisms are particularly evident. (C) 2002 Elsevier Science B.V. All rights reserved.

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页码：730 / 735

页数：6

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