First principles calculations study of crystallographic orientation effects on SiC/Ti and SiC/Cr interfaces

Abstract First principles calculations of the SiC/Ti and SiC/Cr interfaces have been conducted based on the density functional theory, and adhesion properties along with the electronic structure were obtained. The crystallographic orientation dependence of the adhesion at the SiC/Ti and SiC/Cr interfaces has been investigated. The work of separation strongly depends on the crystallographic orientation with the SiC(11 2 ¯ 0)/Cr(001) interface having the highest value of W sep  = 4.71 J/m 2 . By analyzing the electronic structures, it was found that the charge transfer between C and Cr is larger, leading to stronger chemical bonds.