Mechanical and Electrical Properties of TiN with Stacking Fault: A DFT Study

Abstract

Using the density-functional theory, the mechanical and electrical properties of TiN crystal with stacking faults have been evaluated. The formation energy of stacking faults are calculated. It is found that the stacking faults can increase the strength of TiN crystal but attribute little effect for the electrical properties. The uniaxial tensile stress can lower the Fermi surface of the TiN crystal, and the metallic characteristic is weakened with the stress increasing.