Simulation calculations of surface segregation for Au-Cu alloys using an analytic embedded atom model

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	Simulation calculations of surface segregation for Au-Cu alloys using an analytic embedded atom model
	B. W. Zhang; E. Taglauer; X. L. Shu; W. Y. Hu; H. Q. Deng
	2005
发表期刊	Physica Status Solidi a-Applications and Materials Science
ISSN	0031-8965
卷号	202 期号:14 页码:2686-2699
摘要	The key problem for applying the Monte Carlo (MC) method to segregation lies in the selection of an appropriate energy model for the simulations. Zhang et al. proposed a modified analytic embedded atomic method (MAEAM), which has been applied to a variety of fundamental problems in metals and alloys. We used this NMEAM and MC method for the simulations of segregation of AuCu and Au3Cu alloys. For the (100) surface, the calculations show that Au is enriched in the 1(st) layer (70 at% for AuCu, 99 at% for Au3Cu), while Cu is enriched in the 2(nd) layer (50-62 at% for AuCu, 35-48 at% for Au3Cu). The composition profiles are generally oscillating. For the (111) surface, we also found Au to be enriched in the 1(st) layer. However, Cu is not enriched in the 2(nd) layer, it reaches the bulk composition from 2(nd) to 4(th) layer. Au increases from 92 to 97 at% and 99 to 100 at% for Au3Cu(111) and (100), respectively, when the temperature varies from 1000 to 200 K, which is basically in agreement with the measurements for Au,Cu(100) by Taglauer et al. However, the Au concentration does not change for the AuCu alloy in the same temperature range. We also calculate the segregation energy, the simulation results agree qualitatively with the experimental data available. Our results demonstrate that the MAEAM model provides an effective means for simulating the segregation of alloys. (c) 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
部门归属	max planck inst plasma phys, d-85748 garching, germany. hunan univ, dept appl phys, changsha 410082, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;taglauer, e (reprint author), max planck inst plasma phys, d-85748 garching, germany;taglauer@ipp.mpg.de
关键词	Transition-metal Alloys Monte-carlo Simulation Core-level Shifts Eam Model Thermodynamic Data Ion-scattering Binary-alloys Fcc Metals Energy Pd
URL	查看原文
WOS记录号	WOS:000233693100022
引用统计	被引频次：8[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/321006/35197
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. W. Zhang,E. Taglauer,X. L. Shu,et al. Simulation calculations of surface segregation for Au-Cu alloys using an analytic embedded atom model[J]. Physica Status Solidi a-Applications and Materials Science,2005,202(14):2686-2699.
APA	B. W. Zhang,E. Taglauer,X. L. Shu,W. Y. Hu,&H. Q. Deng.(2005).Simulation calculations of surface segregation for Au-Cu alloys using an analytic embedded atom model.Physica Status Solidi a-Applications and Materials Science,202(14),2686-2699.
MLA	B. W. Zhang,et al."Simulation calculations of surface segregation for Au-Cu alloys using an analytic embedded atom model".Physica Status Solidi a-Applications and Materials Science 202.14(2005):2686-2699.