材料期刊网

The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH) type in the frame of local density approximation and using the quasi-harmonic Debye model, separately. Moreover, the dependences of the normalized volume V/V-0 on pressure P, as well as the bulk modulus B, the thermal expansion alpha, and the heat capacity C-V on pressure P and temperature T are also successfully obtained.