Close Search Advanced
Journals
Resources
About Us
Open Access

First-Principles Calculations of Thermodynamic Properties of Superhard Orthorhombic $\beta-BC_2N$

First-Principles Calculations of Thermodynamic Properties of Superhard Orthorhombic $\beta-BC_2N$
Preview
Add to basket

Year:    2010

Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 3 : pp. 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.

Submit Article

You do not have full access to this article.

Already a Subscriber? Sign in as an individual or via your institution

Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.012410.031810a

Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 3 : pp. 243–252

Published online:    2010-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    10

Keywords:    density functional theory thermodynamic properties $BC_{2}N$.

  1. B-C-N Ternary Phase Diagram Evaluation

    Tomashyk, Vasyl

    MSI Eureka, Vol. 101 (2024), Iss. P.10.15527.2.5

    https://doi.org/10.7121/msi-eureka-10.15527.2.5 [Citations: 0]

  2. Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN

    Xing, Mengjiang | Li, Binhua | Yu, Zhengttao | Chen, Qi

    Acta Physica Polonica A, Vol. 129 (2016), Iss. 6 P.1124

    https://doi.org/10.12693/APhysPolA.129.1124 [Citations: 13]