Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid beta-Sn

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	Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid beta-Sn
	Liu, Peitao; Wang, Shoulong; Li, Dianzhong; Li, Yiyi; Chen, Xing-Qiu; xingqiu.chen@imr.ac.cn
	2016
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	32 期号:2 页码:121-128
摘要	The site preferences, fast and huge anisotropic diffusion mechanisms of Cu (Ag) in beta-Sn as well as their reduction on the self-diffusivity of Sn, have been investigated using the first-principles and ab initio molecular dynamics methods. We have found that Cu prefers the interstitial site, whereas Ag is preferable in the substitutional site, which is mostly dominated by their different size factors. Electronic structure further evidences that the d-s hybridization between the solute and the host atom also contributes to the site preferences. It is also deduced that the fast diffusion of Cu (Ag) is mostly due to the interstitial diffusion mechanism and their diffusivity can be correlated with the amount of their respective interstitial solution. Their faster diffusion along the c-axis can be attributed to the extremely low migration energy barrier caused by the straight tunnel of considerable size with the screw axis symmetry of 2 pi/4 along the c-axis. Furthermore, it is found that during the process of diffusion the interstitially dissolved Cu (Ag) atoms would combine with the nearby Sn-vacancy and further annihilate the vacancy, thereby reducing the self-diffusion of Sn. Copyright (C) 2015, The editorial office of Journal of Materials Science & Technology. Published by Elsevier Limited. All rights reserved.
部门归属	[liu, peitao ; wang, shoulong ; li, dianzhong ; li, yiyi ; chen, xing-qiu] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china
关键词	Diffusion Electromigration Beta-sn First-principles
资助者	'Hundred Talents Project' of the Chinese Academy of Sciences; Key Research Program of Chinese Academy of Sciences [KGZD-EW-T06]; National Natural Science Foundation of China [51474202, 51174188]; Beijing Supercomputing Center of CAS (Shenyang branch); high-performance computational cluster in the Shenyang National University Science and Technology Park; Major Research Plan [91226204]
收录类别	sci
语种	英语
WOS记录号	WOS:000369601100002
引用统计	被引频次：23[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/321006/74848
专题	中国科学院金属研究所
通讯作者	xingqiu.chen@imr.ac.cn
推荐引用方式 GB/T 7714	Liu, Peitao,Wang, Shoulong,Li, Dianzhong,et al. Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid beta-Sn[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2016,32(2):121-128.
APA	Liu, Peitao,Wang, Shoulong,Li, Dianzhong,Li, Yiyi,Chen, Xing-Qiu,&xingqiu.chen@imr.ac.cn.(2016).Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid beta-Sn.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,32(2),121-128.
MLA	Liu, Peitao,et al."Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid beta-Sn".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 32.2(2016):121-128.