Theoretical investigation of the deformation stability and thermostability of carbon diamond-like phases

Abstract

In this work, first-principle calculations of the mechanical and thermal stability of diamond-like LA3 and LA5 phases with equivalent atomic positions were carried out. It was established that these phases can be stable under uniaxial deformations in the pressure range from -62 to 85 GPa. The calculations also showed that LA3 and LA5 phases should be stable at a temperature of 500 K and normal pressure.