Theoretical Investigation of the Thermodynamic Properties of η′-(Cu, Co)Sn Alloys.

Autor:	Wu, Heng, Zhang, Xuechao, Zheng, Bing, Zhao, Xiuchen, Liu, Ying, Li, Hong, Cheng, Jingwei
Předmět:	INTERMETALLIC compounds DENSITY functional theory DEBYE temperatures BULK modulus HEAT capacity
Zdroj:	Journal of Electronic Materials; Feb2018, Vol. 47 Issue 2, p1383-1389, 7p
Abstrakt:	We perform theoretical investigations on the structures of η′-CuSn-based intermetallic compounds (IMCs) with different Co doping concentration (0-12.2 wt.%) based on density functional theory (DFT). The variations of the structural, elastic and thermodynamic properties of (Cu, Co)Sn IMCs with pressure (0-18 GPa) and temperature (0-500 K) are obtained with the application of quasi-harmonic Debye model for the non-equilibrium Gibbs free energy. It is found that the volume of (Cu, Co)Sn shrinks with Co concentration increasing in the range of imposed pressure and temperature. At the same time, the bulk modulus of CuCoSn is the largest among those of CuSn, CuCoSn and CuCoSn. By calculating the Debye temperature of CuSn, we find that it is higher than that of CuCoSn and CuCoSn when the pressure is higher than 2 GPa. Meanwhile, heat capacities of all three CuSn, CuCoSn, and CuCoSn converge to a near-constant value at about 1090 J/mol K in the range of the imposed pressures. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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