Effect of Carbon Doped in BN on Thermodynamic Properties

Abstract

The thermodynamic properties of (B1-xCx)(N1-xCx) (x=0, 0.25, 0.5) are calculated by the ultra-soft pseud-potentials within local density approximation in frame of density functional theory with virtual crystal approximation and using the quasi-harmonic Debye model. The normalized relative volume V/V0, bulk modulus, thermal expansion coefficient α and heat capacity were computed with different temperature and pressure. Meanwhile the lower limit of the thermal conductivity κmin is also examined in details.