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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
Source PublicationJOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN1005-0302
Volume32Issue:2Pages:121-128
AbstractThe 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.
description.department[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
KeywordDiffusion Electromigration Beta-sn First-principles
Funding Organization'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]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/74848
Collection中国科学院金属研究所
Corresponding Authorxingqiu.chen@imr.ac.cn
Recommended Citation
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.
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