@Article{JAMS-1-3,
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 = {<p style="text-align: justify;">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 $B_{0}$&#39; 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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.012410.031810a},
url = {https://global-sci.com/article/74458/first-principles-calculations-of-thermodynamic-properties-of-superhard-orthorhombic-beta-bc-2n}
}