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

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	Atomistic simulation of the segregation profiles in Mo-Re random alloys
	H. Q. Deng; W. Y. Hu; X. L. Shu; B. W. Zhang
	2003
发表期刊	Surface Science
ISSN	0039-6028
卷号	543 期号:1-3 页码:95-102
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.
部门归属	hunan univ, dept appl phys, changsha 410082, peoples r china. cent iron & steel res inst, beijing 100081, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;deng, hq (reprint author), hunan univ, dept appl phys, changsha 410082, peoples r china
关键词	Surface Segregation Semi-empirical Models And Model Calculations Monte Carlo Simulations Alloys Molybdenum Rhenium Embedded-atom Method Transition-metal Alloys Monte-carlo Simulation Surface Segregation Moxre1-x(100) Surfaces Phase-stability Method Model Hcp Metals Impurities Relaxation
URL	查看原文
WOS记录号	WOS:000185502100015
引用统计	被引频次：27[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35806
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Q. Deng,W. Y. Hu,X. L. Shu,et al. Atomistic simulation of the segregation profiles in Mo-Re random alloys[J]. Surface Science,2003,543(1-3):95-102.
APA	H. Q. Deng,W. Y. Hu,X. L. Shu,&B. W. Zhang.(2003).Atomistic simulation of the segregation profiles in Mo-Re random alloys.Surface Science,543(1-3),95-102.
MLA	H. Q. Deng,et al."Atomistic simulation of the segregation profiles in Mo-Re random alloys".Surface Science 543.1-3(2003):95-102.