Theoretical study of the stability of cubic nanocrystals of TiC—ZrC system

Abstract

The results of ab initio calculations of interatomic interactions and electronic properties for nanocrystals of TiC—ZrC system in the framework of the density functional theory using "Gaussian’03" software complex are presented. Flat and volume atomic fragments are investigated, including Ti₁₈C₁₈, Zr₁₈C₁₈ complete nanocrystals, Ti₉C₉—Zr₉C₉ bicrystal and Ti₉Zr₉C₁₈ solid solution. The simulation of self-assembling stable nanocrystals is carried out, in particular self-joining three cubic fragments in the composite Ti₁₄C₁₃—Zr₁₃C₁₄—Ti₁₄C₁₃ crystal.