Ab Initio Study of Ternary W5Si3 Type TM5Sn2X Compounds (TM = Nb Ti and X = Al Si)

摘要

The adhesion of the scale formed on Nb-silicide based alloys at 1473 K improves when Al and Sn are in synergy with Si and Ti. This improvement is observed when there is segregation of Sn in the microstructure below the alloy/scale interface and a layer rich in intermetallics that include TM Sn X compounds is formed at the interface. Data for the ternary compounds is scarce. In this paper elastic and thermodynamic properties of the Nb Sn Al, Ti Sn Si, Ti Sn Al and Nb Sn Si compounds were studied using the first-principles, pseudopotential plane-wave method based on density functional theory. The enthalpy of formation of the ternary intermetallics was calculated using the quasi-harmonic approximation. The calculations suggest that the Nb Sn Si is the stiffest; that the Nb Sn Al and Ti Sn Si are the most and less ductile phases respectively; and that Nb significantly increases the bulk, shear and elastic moduli of the ternary compound compared with Ti.