We use ab initio plane-wave pseudopotential density functional theory method within local density approximation (LDA) to investigate the thermodynamic properties of Nb4AlC3 under high pressure (0-100 GPa) and high temperature (0-3000 K). Through the quasi-harmonic Debye model, we investigate the thermodynamic properties of Nb4AlC3.The variation of the relative volume, bulk modulus, entropy parameter S, the thermal expansion coefficient α , the heat capacity and the Gruneisen parameter γ with pressure P and temperature T, and many other thermodynamic parameters of Nb4AlC3 are obtained systematically. The bulk modulus of Nb4AlC3 is 250 GPa under zero temperature and zero pressure.
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.
We investigate the thermodynamic properties of superhard w-BC2N by using ab initio plane-wave pseudopotential density functional theory method within local density approximation (LDA). Through the quasi-harmonic Debye model, we investigate the thermodynamic properties of w-BC2N. The variation of the thermal expansion, the heat capacity and the Gruneisen parameter γ with pressure P and temperature T, and many other thermodynamic parameters of w-BC2N are obtained systematically.
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