Elastic metastability, lattice compressibility and thermodynamic properties of (Cr0.5V0.5)2GeC from first-principles

Abstract The elastic and thermodynamic properties of (Cr 0.5 V 0.5 ) 2 GeC under high pressure and temperature are predicted by first-principles. Our calculated c axis is always stiffer than a axis between 0 and 800 GPa, completely consistent with the sequence of the axial bulk moduli. The structural metastability between 300 and 600 GPa has been observed from the elastic softening ( C 11 – C 12 ) but not from C 44 . Of the three shear components ( G V , G R , G H ) investigations at higher pressure, only G R estimation behaves more similarities with ( C 11 – C 12 ), and no any shear component even G V has presented certain similarities with C 44 . The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied.