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Fast and Huge Anisotropic Diffusion of Cu (Ag) and Its Resistance on the Sn Self-diffusivity in Solid β-Sn
Alternative TitleFast 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
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 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.
Other AbstractThe 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.
KeywordDiffusion Electromigration β-Sn First-principles
Indexed ByCSCD
Language英语
CSCD IDCSCD:5645892
Citation statistics
Cited Times:2[CSCD]   [CSCD Record]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/154846
Collection中国科学院金属研究所
Affiliation中国科学院金属研究所
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 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.
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