Exploring the structural, mechanical, thermodynamic, and electronic properties of (Ni 0.66 , Zn 0.33 ) 3 Sn 4 ternary in
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Exploring the structural, mechanical, thermodynamic, and electronic properties of (Ni0.66, Zn0.33)3Sn4 ternary intermetallic compounds by the first-principles study Xiang Lin1, Weiwei Zhang2,a), Zhuo Mao1, Xiaodong Jian3, Ping Wu1,b) 1
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Institute of Advanced Materials Physics, Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People's Republic of China 2 Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621900, People’s Republic of China 3 National Supercomputer Center in Tianjin, TEDA Tianhe Science and Technology Park, Tianjin, 300457, People’s Republic of China a) Address all correspondence to these authors. e-mail: [email protected] b) e-mail: [email protected] Received: 10 October 2019; accepted: 19 December 2019
Using the first-principles calculation combined with the structure searching method, the ternary intermetallic compound (IMC) (Ni0.66, Zn0.33)3Sn4 with R3m space group is predicted. The energetic, dynamic, thermal, and mechanical stabilities of the (Ni0.66, Zn0.33)3Sn4 IMC are confirmed. The mechanical, thermodynamic, and electronic characteristics at different pressures from 0 to 20 Gpa for the (Ni0.66, Zn0.33)3Sn4 IMC are also investigated. The results show that the (Ni0.66, Zn0.33)3Sn4 IMC possesses a ductile trait within 20 Gpa and that pressurization can increase its elastic modulus, hardness, anisotropy, Debye temperature, and minimum thermal conductivity. At a given pressure, the thermal expansion coefficient a increases significantly below 200 K, and then its increase rate approaches a linear mode as the temperature increases. Compared with the case of 0 GPa, the shapes of the total density of states and partial density of states for the (Ni0.66, Zn0.33)3Sn4 IMC change slightly at pressure 20 Gpa, implying that its structure is still stable under pressure 20 GPa.
Introduction In electronic packaging, Sn–Zn alloy, as a promising Pb-free solder, is widely studied with different Zn content [1, 2, 3, 4, 5, 6]. In particular, the Sn–9 wt% Zn solder has a low melting point (198 °C) that is close to that of Pb–Sn solders (183 °C) [7, 8]. Cu is widely used as a substrate metal. However, it has a negative effect on solder joint reliability due to the rapid dissolution of Cu atoms during the soldering reaction and the fast growth of intermetallic compound (IMC) during thermal aging [9, 10]. Therefore, Ni layer is often used as a diffusion barrier material at the interface between a Cu substrate and a solder [11, 12]. The IMC generated from the reaction between the Sn–Zn solder and Ni layer is related to the Zn content in the Sn–Zn solder, the addition elements in the Sn–Zn solder, and the reaction time. Wang et al. reported that when the Zn content in the Sn–Zn solder was below 2 wt%, the dominant phase was (Ni, Zn)3S
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