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

CORC > 金属研究所 > 中国科学院金属研究所

	Atomistic simulation of the segregation profiles in Mo-Re random alloys
	H. Q. Deng ; W. Y. Hu ; X. L. Shu ; B. W. Zhang
刊名	Surface Science
	2003
卷号	543 期号:1-3 页码:95-102
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
ISSN号	0039-6028
中文摘要	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.
原文出处	://WOS:000185502100015
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/35806]
专题	金属研究所_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.