Tight-binding study of thermal expansions for Mo3Si

2006 
We implemented a tight-binding parameter extraction scheme that is suitable for the modeling of intermetallic alloy systems. Using Mo3Si as an example, we obtained the Slater-Koster tight-binding parameters directly from results of full-potential linear muffin-tin orbital calculation by using a modification of the approach of McMahan and Klepeis [Phys. Rev. B 56, 12250 (1997)]. The transferability and accuracy of these parameters were tested against ab initio results. Augmented by a fitted repulsive energy contribution that takes the form of embedded atom potential, the tight-binding total energy method was applied in Monte Carlo simulations to compute the coefficients of thermal expansion for Mo3Si.
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