First-Principles Study of Ag₃Sn, AgZn₃ and Ag₅Zn₈ Intermetallic Compounds

Abstract:

The first-principles calculations by CASTEP program based on the density functional theory is applied to calculate the cohesive energy, enthalpy of formation, elastic constant, density of states and Mulliken population of Ag₃Sn、AgZn₃ and Ag₅Zn₈. Furthermore, the elastic properties, bonding characteristics, and intrinsic connections of different phases are investigated. The results show that Ag₃Sn、AgZn₃ and Ag₅Zn₈ have stability structural, plasticity characteristics and different degrees of elastic anisotropy; Ag₃Sn is the most stable structural, has the strongest alloying ability and the best plasticity. AgZn₃ is the most unstable structure, has the worst plasticity; The strength of Ag₅Zn₈ is strongest, AgZn₃ has the weakest strength, the largest shear resistance, and the highest hardness. Ag₅Zn₈ has the maximum Anisotropy index and Ag₃Sn has the minimum Anisotropy index. Ag₃Sn、AgZn₃ and Ag₅Zn₈ are all have covalent bonds and ionic bonds, the ionic bonds decrease in the order Ag₃Sn>Ag₅Zn₈>AgZn₃ and covalent bonds decreases in the order Ag₅Zn₈>Ag₃Sn>AgZn₃.

• Periodical: Key Engineering Materials (Volume 871)
• Pages: 254-263
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.871.254
• Online since: January 2021
• Authors: Zhan Cheng, Guan Xing Zhang, Wei Min Long*, Svitlana Maksymova, Jian Xiu Liu
• Keywords: Elastic Constant, Electronic Structure, First Principle, Intermetallic Compounds, Solder

References

[1] Liang Xiaobo, Li Xiaoyan, Yao Peng, et al. Cu / Sn / Cu solder joint microstructure evolution and temperature effect on IMC three-dimensional morphology in electronic packaging [J]. Journal of Welding, 2018, 39 (09): 49-54 + 131.

[2] Long Weimin, Sun Huawei, Zhong Sujuan, et al. Technical approach of green brazing [J]. Welding Technology, 2016, 45 (05): 17-21.

[3] Mccormack M, Jin S, Kammlott G W, et al. New Pb-free solder alloy with superior mechanical properties [J]. Applied Physics Letters, 1993, 63 (1): 15 --- 1717.

DOI: 10.1063/1.109734

[4] Tingbi, Luo, and, et al. Study on low-Ag content Sn–Ag–Zn / Cu solder joints [J]. Microelectronics Reliability, 2013. KOHN W, SHAM L J. Quantum density oscillations in aninhomogeneous electron gas [J]. Physical Review, 1965, 137 (6A): 1697-1705.

DOI: 10.1016/j.microrel.2013.06.010

[5] CLARK S J, SEGALL MD, PICKARD C J, et al. Firstprinciples methods using CASTEP [J]. Zeitschrift Für Kristallographie, 2005, 220: 567-570.

DOI: 10.1524/zkri.220.5.567.65075

[6] PERDEW J P, BURKE K, Ernzerhof M. Erratum: Generalized Gradient Approximation Made Simple [J]. Phys. rev. lett, 1996, (7): 1396.

DOI: 10.1103/physrevlett.78.1396

[7] FISCHER TH, ALMLOF J. General methods for geometry and wave function optimization [J]. Journal of Physical Chemistry, 1992, 96 (24): 9768-9774.

DOI: 10.1021/j100203a036

[8] Lee N T S, Tan V B C, Lim K M. Structural and mechanical properties of Sn-based intermetallics from ab initio calculations [J]. Applied Physics Letters, 2006, 89 (14): 141908.

DOI: 10.1063/1.2358832

[9] Yu Jueqi. Practical solder alloy phase diagram manual [M]. Machinery Industry Press, (2015).

[10] Born M, Huang K. Dynamical Theory of Crystal Lattices [M]. Oxford: Clarendon, 1954: 336-338.

[11] HILLR. The Elastic Behaviour of a Crystalline Aggregate [J]. Proceedings of the Physical Society, 1952, 65 (5): 349-354.

[12] Society I O P P. Proceedings of the Physical Society. [M]. The Physical Society, (1951).

[13] Ranganathan S I, Ostoja-Starzewski M. Universal Elastic Anisotropy Index [J]. Physical Review Letters, 2008, 101 (5): 055504.

DOI: 10.1103/physrevlett.101.055504

[14] Wu Y, Hu W, Han S. First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh [J]. Physica B, 2008, 403 (19-20): 3792-3797.

DOI: 10.1016/j.physb.2008.07.009

[15] Song JM, Shen YL, Su CW, et al. Strain Rate Dependence on Nanoindentation Responses of Interfacial Intermetallic Compounds in Electronic Solder Joints with Cu and Ag Substrates [J]. Materials Transactions, 2009, 50 (5): 1231- 1234.

DOI: 10.2320/matertrans.m2009016