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

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.

Keywords: (Cu_xNi_1-x)₃Sn first-principle virtual crystal approximation super-cell

Received: 13 March 2018
Revised: 28 April 2018
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	71.20.Lp	(Intermetallic compounds)
	71.15.Nc	(Total energy and cohesive energy calculations)

Fund: 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.

Corresponding Authors: Xue-Ping Gan
E-mail: ganxueping@csu.edu.cn

Cite this article:

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 2018 Chin. Phys. B 27 086302

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

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