Study of Thermodynamic Properties of Superhard w-BC₂N

Abstract:

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.

• Periodical: Advanced Materials Research (Volumes 750-752)
• Pages: 1141-1145
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.750-752.1141
• Online since: August 2013
• Authors: Ai Ling Ding, Feng Li, Chun Mei Li, Jing Ao, Zhi Qian Chen
• Keywords: Density Functional Theory (DFT), Thermodynamic Properties, W-BC₂N

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