Monte Carlo simulation of the surface segregation of Pt-Pd and Pt-Ir alloys with an analytic embedded-atom method

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	Monte Carlo simulation of the surface segregation of Pt-Pd and Pt-Ir alloys with an analytic embedded-atom method; Monte Carlo simulation of the surface segregation of Pt-Pd and Pt-Ir alloys with an analytic embedded-atom method
	H. Q. Deng; W. Y. Hu; X. L. Shu; L. H. Zhao; B. W. Zhang
	2002 ; 2002
发表期刊	Surface Science ; Surface Science
ISSN	0039-6028 ; 0039-6028
卷号	517 期号:1-3 页码:177-185
摘要	Using the analytic modified EAM potentials, the surface concentrations and concentration depth profiles of (111) and (10 0) faces of Pt-Pd and Pt-Ir binary alloys are studied with Monte Carlo simulation based on the grand canonical ensemble statistical rule. In Pt-Pd alloy, the topmost surface is enriched with Pd, and the subsurface layer is depleted of Pd. The simulation results show a damped oscillation of Pd concentration in the whole composition range. A strong Pd segregation is observed for both the orientation faces, while the amount of Pd segregation in the (I 11) face is significantly less than that in the more open (10 0) face. However, Pt segregates to the surface strongly in the Pt-Ir alloy, and the amount of Pt segregation in the (10 0) and (I 11) face is almost the same. The simulation results are in good agreement with the available experiment data and other theoretical values. (C) 2002 Elsevier Science B.V. All rights reserved.; Using the analytic modified EAM potentials, the surface concentrations and concentration depth profiles of (111) and (10 0) faces of Pt-Pd and Pt-Ir binary alloys are studied with Monte Carlo simulation based on the grand canonical ensemble statistical rule. In Pt-Pd alloy, the topmost surface is enriched with Pd, and the subsurface layer is depleted of Pd. The simulation results show a damped oscillation of Pd concentration in the whole composition range. A strong Pd segregation is observed for both the orientation faces, while the amount of Pd segregation in the (I 11) face is significantly less than that in the more open (10 0) face. However, Pt segregates to the surface strongly in the Pt-Ir alloy, and the amount of Pt segregation in the (10 0) and (I 11) face is almost the same. The simulation results are in good agreement with the available experiment data and other theoretical values. (C) 2002 Elsevier Science B.V. All rights reserved.
部门归属	hunan univ, dept appl phys, changsha 410082, 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 ; hunan univ, dept appl phys, changsha 410082, 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 Surface Segregation Semi-empirical Models And Model Calculations Semi-empirical Models And Model Calculations Monte Monte Carlo Simulations Carlo Simulations Alloys Alloys Transition-metal Alloys Transition-metal Alloys Laser Vaporization Laser Vaporization Hcp Metals Hcp Metals Method Model Method Model Bulk Alloys Bulk Alloys Bcc Metals Bcc Metals Potentials Potentials Energies Energies Fcc Fcc Cu Cu
URL	查看原文 ; 查看原文
WOS记录号	WOS:000178411400019 ; WOS:000178411400019
引用统计	被引频次：51[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/321006/36256
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. Monte Carlo simulation of the surface segregation of Pt-Pd and Pt-Ir alloys with an analytic embedded-atom method, Monte Carlo simulation of the surface segregation of Pt-Pd and Pt-Ir alloys with an analytic embedded-atom method[J]. Surface Science, Surface Science,2002, 2002,517, 517(1-3):177-185, 177-185.
APA	H. Q. Deng,W. Y. Hu,X. L. Shu,L. H. Zhao,&B. W. Zhang.(2002).Monte Carlo simulation of the surface segregation of Pt-Pd and Pt-Ir alloys with an analytic embedded-atom method.Surface Science,517(1-3),177-185.
MLA	H. Q. Deng,et al."Monte Carlo simulation of the surface segregation of Pt-Pd and Pt-Ir alloys with an analytic embedded-atom method".Surface Science 517.1-3(2002):177-185.