First-principles study of the (CuxNi1-x)3Sn precipitations with different structures in Cu-Ni-Sn alloys

doi:10.1088/1674-1056/27/8/086302

中国物理B ›› 2018, Vol. 27 ›› Issue (8): 86302-086302.doi: 10.1088/1674-1056/27/8/086302

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles study of the (Cu_xNi_1-x)₃Sn precipitations with different structures in Cu-Ni-Sn alloys

Guang-Wei Peng(彭广威), Xue-Ping Gan(甘雪萍), Zhou Li(李周), Ke-Chao Zhou(周科朝)

1 State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;
2 Hunan Automotive Engineering Vocational College, Zhuzhou 412001, China;
3 School of Materials Science and Engineering, Central South University, Changsha 410083, China

收稿日期:2018-03-13 修回日期:2018-04-28 出版日期:2018-08-05 发布日期:2018-08-05
通讯作者: Xue-Ping Gan E-mail:ganxueping@csu.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0301402), the Project of Innovation-Driven Plan in Central South University, and the State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China.

First-principles study of the (Cu_xNi_1-x)₃Sn precipitations with different structures in Cu-Ni-Sn alloys

Guang-Wei Peng(彭广威)^1,2, Xue-Ping Gan(甘雪萍)¹, Zhou Li(李周)³, Ke-Chao Zhou(周科朝)¹

1 State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;
2 Hunan Automotive Engineering Vocational College, Zhuzhou 412001, China;
3 School of Materials Science and Engineering, Central South University, Changsha 410083, China

Received:2018-03-13 Revised:2018-04-28 Online:2018-08-05 Published:2018-08-05
Contact: Xue-Ping Gan E-mail:ganxueping@csu.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0301402), the Project of Innovation-Driven Plan in Central South University, and the State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China.

摘要/Abstract

摘要： The structural parameters, the formation energies, and the elastic and thermodynamic properties of the (Cu_xNi_1-x)₃Sn phase with different structures are studied by the virtual crystal approximation (VCA) and super-cell (SC) methods. The lattice constants, formation energies, and elastic constants obtained by SC and VCA are generally consistent with each other. It can be inferred that the VCA method is suitable for (Cu_xNi_1-x)₃Sn ordered phase calculation. The calculated results show that the equilibrium structures of Cu₃Sn and Ni₃Sn are D0_a and D0₁₉ respectively. (Cu_xNi_1-x)₃Sn-D0₃ with various components are the metastable phase at temperature of 0 K, just as D0₂₂ and L₁₂. With the temperature increase, the free energy of the D03 is lower than those of D0₂₂ and L₁₂, and D0²² and L¹² eventually turn into D0³ in the aging process. The (Cu_xNi_1-x)₃Sn-D0²² is first precipitated in a solid solution because its structure and cell volume are most similar to those of a solid solution matrix. The L¹² and the D0²² possess better mechanical stability than the D0³. Also, they may play a more important role in the strengthening of Cu-Ni-Sn alloys. This study is valuable for further research on Cu-Ni-Sn alloys.

关键词: (Cu_xNi_1-x)₃Sn, first-principle, virtual crystal approximation, super-cell

Abstract: The structural parameters, the formation energies, and the elastic and thermodynamic properties of the (Cu_xNi_1-x)₃Sn phase with different structures are studied by the virtual crystal approximation (VCA) and super-cell (SC) methods. The lattice constants, formation energies, and elastic constants obtained by SC and VCA are generally consistent with each other. It can be inferred that the VCA method is suitable for (Cu_xNi_1-x)₃Sn ordered phase calculation. The calculated results show that the equilibrium structures of Cu₃Sn and Ni₃Sn are D0_a and D0₁₉ respectively. (Cu_xNi_1-x)₃Sn-D0₃ with various components are the metastable phase at temperature of 0 K, just as D0₂₂ and L₁₂. With the temperature increase, the free energy of the D03 is lower than those of D0₂₂ and L₁₂, and D0²² and L¹² eventually turn into D0³ in the aging process. The (Cu_xNi_1-x)₃Sn-D0²² is first precipitated in a solid solution because its structure and cell volume are most similar to those of a solid solution matrix. The L¹² and the D0²² possess better mechanical stability than the D0³. Also, they may play a more important role in the strengthening of Cu-Ni-Sn alloys. This study is valuable for further research on Cu-Ni-Sn alloys.

Key words: (Cu_xNi_1-x)₃Sn, first-principle, virtual crystal approximation, super-cell

中图分类号: (First-principles theory)

63.20.dk

71.20.Lp (Intermetallic compounds) 71.15.Nc (Total energy and cohesive energy calculations)

彭广威, 甘雪萍, 李周, 周科朝. First-principles study of the (Cu_xNi_1-x)₃Sn precipitations with different structures in Cu-Ni-Sn alloys[J]. 中国物理B, 2018, 27(8): 86302-086302.

Guang-Wei Peng(彭广威), Xue-Ping Gan(甘雪萍), Zhou Li(李周), Ke-Chao Zhou(周科朝). First-principles study of the (Cu_xNi_1-x)₃Sn precipitations with different structures in Cu-Ni-Sn alloys[J]. Chin. Phys. B, 2018, 27(8): 86302-086302.

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First-principles study of the (Cu_xNi_1-x)₃Sn precipitations with different structures in Cu-Ni-Sn alloys

First-principles study of the (Cu_xNi_1-x)₃Sn precipitations with different structures in Cu-Ni-Sn alloys

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