Abstract
We investigate the thermodynamic properties of the potential superhard or- thorhombic structure boron-carbonitride b-BC2N by using ab initio plane-wave pseu- dopotential density functional theory method within both local density approxima- tion (LDA) and generalized gradient approximation (GGA). The lattice parameters (a, b and c), equilibrium volume V, bulk modulus B0 and its pressure derivative B0' have been calculated, and compared with those of diamond and cubic boron nitride (c-BN). The obtained results are in excellent agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, we also in- vestigate the thermodynamic properties of b-BC2N. The variation of the thermal ex- pansion a, the heat capacity CV and the Gr ¨ uneisen parameter g with pressure P and temperature T, as well as the pressure-normalized volume (P-Vn) and the pressure- bulk modulus (P-B) relationship of b-BC2N are obtained systematically.
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