First-Principles Calculations on Physical Properties of α-CoSn3 Intermetallic Compound and β-Sn/α-CoSn3 Interface.

Autor:	Wang, Tao, Li, Hailong, Zhang, Xuehong, Li, Xin
Předmět:	INTERMETALLIC compounds METAL bonding INTERFACIAL bonding DEBYE temperatures THERMAL expansion COPPER-tin alloys BULK modulus
Zdroj:	Journal of Electronic Materials; May2021, Vol. 50 Issue 5, p2813-2821, 9p
Abstrakt:	Physical properties and thermodynamic properties of α-CoSn3 and β-Sn/α-CoSn3 interface were studied by first-principles calculations. The results show that α-CoSn3 can be classified as a brittle material. The volume, bulk modulus, coefficient of thermal expansion, Debye temperature, and heat capacity of α-CoSn3 were obtained using the quasi-harmonic Debye model. For (100) β-Sn/(600) α-CoSn3 interface, we found that cracks are prone to initiate at the interface or in the β-Sn bulk near the interface. The interfacial bonding properties were also analyzed according to the different charge densities and partial density of states, which indicated that Sn-Co interaction is characterized by covalent bonding, while Sn-Sn interaction is characterized by metal bonding. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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