First-principle investigation on electronic structures and elastic properties of Al-doped MoSi₂

Abstract

The electronic structures and elastic properties of Al-doped MoSi₂ were calculated using the plane wave pseudo-potential method based on the density functional theory, in which the generalized-gradient approximation (GGA) was used to describe the exchange-correlation potential. Starting from the elastic constants, bulk modulus, shear modulus, elastic modulus and Poisson ratio of Al-doped MoSi₂ were obtained by using the Hill method. The results indicate that conductivity of Al-doped MoSi₂ is improved to some extent in comparison with that of pure MoSi₂ due to the orbit hybridization of Mo 4d, Al 3p and Si 3p electrons. In addition, calculations show that the elastic modulus and the brittleness of Al-doped MoSi₂ are smaller than those of pure MoSi₂, which implies that it is feasible to toughen MoSi₂ by doping Al. The agreement of the conclusion with experiment shows that the present theory is reasonable.

Keywords

MoSi₂ / Al-doping / electronic structures / elastic properties / first-principle

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