| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Stabilization of η-Cu6Sn5 Intermetallic Compound by Zn Addition: First-Principles Investigation |
| ZHOU Wei**, LIU Yan-Yu |
Department of Applied Physics, Faculty of Science, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Institute of Advanced Materials Physics, Tianjin University, Tianjin 300072
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| Cite this article: |
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ZHOU Wei, LIU Yan-Yu 2014 Chin. Phys. Lett. 31 057101 |
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Abstract The structural phase transformation and electronic properties of Cu6Sn5 with and without Zn addition are analyzed based on the first principles calculations. The results indicate that the energy difference between the η phase and the η' phase decreases significantly after Zn addition at finite temperature. This implies that the high temperature η-phase Cu6(Sn,Zn)5 will be stabilized. Moreover, the bulk modulus is also improved after Zn addition. We attribute the corresponding structural stabilization to the relatively strong Zn–Cu and Zn–Sn bonding in the η-Cu6(Sn,Zn)5.
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Published: 24 April 2014
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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64.70.K
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(Solid-solid transitions)
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71.20.Lp
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(Intermetallic compounds)
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