Influence of pressure on the stability, electronic properties, and elastic properties of TaC

Abstract

In this study, the influence of pressure on the structures, electronic and anisotropy of TaC have been revealed by Firstprinciples calculation. The results demonstrate that the pressure does not cause phase transition and the stability of the phase decreases with increasing pressure. The TDOS of TaC have no abrupt change under press and each phase remains stable within the pressure range of 0 ~80GPa and no structural phase change occurs. The mechanical properties of Rs-TaC and NiAs-TaC are greatly affected by pressure, while that on ZB-TaC is relatively smaller.