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

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	Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid β-Sn
其他题名	Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid β-Sn
	Liu Peitao; Wang Shoulong; Li Dianzhong; Li Yiyi; Chen Xingqiu
	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 β-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 2π/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.
其他摘要	The site preferences, fast and huge anisotropic diffusion mechanisms of Cu (Ag) in β-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 2π/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.
关键词	Diffusion Electromigration β-Sn First-principles
收录类别	CSCD
语种	英语
CSCD记录号	CSCD:5645892
引用统计	被引频次：2[CSCD] [CSCD记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/154846
专题	中国科学院金属研究所
作者单位	中国科学院金属研究所
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 β-Sn[J]. Journal of Materials Science & Technology,2016,32(2):121-128.
APA	Liu Peitao,Wang Shoulong,Li Dianzhong,Li Yiyi,&Chen Xingqiu.(2016).Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid β-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 β-Sn".Journal of Materials Science & Technology 32.2(2016):121-128.