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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 ^*

文摘	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.
来源	Journal of Materials Science & Technology ,2016,32(2):121-128 【核心库】
DOI	10.1016/j.jmst.2015.12.007
关键词	Diffusion ; Electromigration ; β-Sn ; First-principles
地址	Institute of Metal Research, Chinese Academy of Sciences, Shenyang National Laboratory for Materials Science, Shenyang, 110016
语种	英文
文献类型	研究性论文
ISSN	1005-0302
学科	金属学与金属工艺
基金	supported by the ‘Hundred Talents Project’ of the Chinese Academy of Sciences and from the Major Research Plan ; the Key Research Program of Chinese Academy of Sciences ; 国家自然科学基金 ; the Beijing Supercomputing Center of CAS (including its Shenyang branch) as well as the high-performance computational cluster in the Shenyang National University Science and Technology Park
文献收藏号	CSCD:5645892

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