Volume 1, Issue 3
First-Principles Calculations of Thermodynamic Properties of Superhard Orthorhombic $\beta-BC_2N$

J. Chang, Y. Cheng & M. Fu

J. At. Mol. Sci., 1 (2010), pp. 243-252.

Published online: 2010-01

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  • Abstract

We investigate the thermodynamic properties of the potential superhard orthorhombic structure boron-carbonitride $\beta-BC_{2}N$ by using $ab$ $initio$ plane-wave pseudopotential density functional theory method within both local density approximation (LDA) and generalized gradient approximation (GGA). The lattice parameters ($a$, $b$ and $c$), equilibrium volume $V$, bulk modulus $B_{0}$ and its pressure derivative $B_{0}$' 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 investigate the thermodynamic properties of $\beta-BC_{2}N.$ The variation of the thermal expansion $\alpha$, the heat capacity $C_{V}$ and the Grüneisen parameter $\gamma$ with pressure $P$ and temperature $T$, as well as the pressure-normalized volume ($P$-$V_{n}$) and the pressure- bulk modulus ($P$-$B$) relationship of $\beta-BC_{2}N$ are obtained systematically.

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@Article{JAMS-1-243, author = {}, title = {First-Principles Calculations of Thermodynamic Properties of Superhard Orthorhombic $\beta-BC_2N$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2010}, volume = {1}, number = {3}, pages = {243--252}, abstract = {

We investigate the thermodynamic properties of the potential superhard orthorhombic structure boron-carbonitride $\beta-BC_{2}N$ by using $ab$ $initio$ plane-wave pseudopotential density functional theory method within both local density approximation (LDA) and generalized gradient approximation (GGA). The lattice parameters ($a$, $b$ and $c$), equilibrium volume $V$, bulk modulus $B_{0}$ and its pressure derivative $B_{0}$' 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 investigate the thermodynamic properties of $\beta-BC_{2}N.$ The variation of the thermal expansion $\alpha$, the heat capacity $C_{V}$ and the Grüneisen parameter $\gamma$ with pressure $P$ and temperature $T$, as well as the pressure-normalized volume ($P$-$V_{n}$) and the pressure- bulk modulus ($P$-$B$) relationship of $\beta-BC_{2}N$ are obtained systematically.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.012410.031810a}, url = {http://global-sci.org/intro/article_detail/jams/8084.html} }
TY - JOUR T1 - First-Principles Calculations of Thermodynamic Properties of Superhard Orthorhombic $\beta-BC_2N$ JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 243 EP - 252 PY - 2010 DA - 2010/01 SN - 1 DO - http://doi.org/10.4208/jams.012410.031810a UR - https://global-sci.org/intro/article_detail/jams/8084.html KW - density functional theory, thermodynamic properties, $BC_{2}N$. AB -

We investigate the thermodynamic properties of the potential superhard orthorhombic structure boron-carbonitride $\beta-BC_{2}N$ by using $ab$ $initio$ plane-wave pseudopotential density functional theory method within both local density approximation (LDA) and generalized gradient approximation (GGA). The lattice parameters ($a$, $b$ and $c$), equilibrium volume $V$, bulk modulus $B_{0}$ and its pressure derivative $B_{0}$' 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 investigate the thermodynamic properties of $\beta-BC_{2}N.$ The variation of the thermal expansion $\alpha$, the heat capacity $C_{V}$ and the Grüneisen parameter $\gamma$ with pressure $P$ and temperature $T$, as well as the pressure-normalized volume ($P$-$V_{n}$) and the pressure- bulk modulus ($P$-$B$) relationship of $\beta-BC_{2}N$ are obtained systematically.

J. Chang, Y. Cheng & M. Fu. (2019). First-Principles Calculations of Thermodynamic Properties of Superhard Orthorhombic $\beta-BC_2N$. Journal of Atomic and Molecular Sciences. 1 (3). 243-252. doi:10.4208/jams.012410.031810a
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