Atomistic simulation of the segregation profiles in Mo-Re random alloys

被引：28

作者：

Deng, HQ ^{[1
]}

Hu, WY

Shu, XL

Zhang, BW

机构：

[1] Hunan Univ, Dept Appl Phys, Changsha 410082, Peoples R China

[2] Cent Iron & Steel Res Inst, Beijing 100081, Peoples R China

[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China

来源：

SURFACE SCIENCE | 2003年 / 543卷 / 1-3期

关键词：

surface segregation; semi-empirical models and model calculations; Monte Carlo simulations; alloys; molybdenum; rhenium;

D O I：

10.1016/j.susc.2003.07.001

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：

Simple modified analytic embedded atom method (MAEAM) many-body potentials are constructed for bcc molybdenum and hcp rhenium metal in the present paper. Using the MAEAM and analytic alloy potentials, the segregation profiles for (100) surface in Mo-Re bcc-type random alloys were studied with Monte Carlo simulation technology. The simulation results show that the topmost surface is almost completely enriched with molybdenum, the subsurface is depleted of molybdenum, and the molybdenum concentration oscillates toward the bulk value. The simulation results are in good agreement with available low-energy electron diffraction and low-energy ion scattering experiment data, and the calculations from tight-binding Ising model. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：95 / 102

页数：8

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