Study of the Zn occupancy leading to the stability improvement for Cu₆Sn₅ using a first-principles approach

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• 作者：Wei-Quan Shao^a ; ^b ; ^{qduswq@163.com} ; Chi-Yang Yu^b ; Wen-Cai Lu^c ; Jenq-Gong Duh^b ; Sha-Ou Chen^a
• 关键词：Intermetallic alloys and compounds ; Simulation and modelling ; Phase stability ; Electronic structure ; The first principles
• 刊名：Materials Letters
• 出版年：2013
• 出版时间：15 February, 2013
• 年：2013
• 卷：93
• 期：Complete
• 页码：300-303
• 全文大小：302 K

文摘

The influences of Zn doping on the relative stability of hexagonal and monoclinic Cu₆Sn₅ were investigated using a first-principles approach. It was found that the phase stability of monoclinic and hexagonal Cu₆Sn₅ could both be improved by Zn doping. For the monoclinic structure, Zn atoms preferentially occupied the 4e (Sn3) sites, it was 2c (Sn1c) sites for the hexagonal Cu₆Sn₅. The results of density of states demonstrated that hybridization of Zn-d and Sn-s state was the dominant factor for the stability improvement for both structures. Moreover, the Zn atoms concentration corresponding to the most stable structure for hexagonal Cu₆(Sn,Zn)₅ was 7.54 % , which was consistent with the experimental results.