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Effect of Carbon Doped in BN on Thermodynamic Properties

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Abstract:

The thermodynamic properties of (B1-xCx)(N1-xCx) (x=0, 0.25, 0.5) are calculated by the ultra-soft pseud-potentials within local density approximation in frame of density functional theory with virtual crystal approximation and using the quasi-harmonic Debye model. The normalized relative volume V/V0, bulk modulus, thermal expansion coefficient α and heat capacity were computed with different temperature and pressure. Meanwhile the lower limit of the thermal conductivity κmin is also examined in details.

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Periodical:

Advanced Materials Research (Volumes 706-708)

Pages:

85-89

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.706-708.85

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Cite this paper

Online since:

June 2013

Authors:

Jing Ao, Ai Ling Ding, Chun Mei Li, Feng Li, Jin Wang, Zhi Qian Chen

Keywords:

BN, Bulk Modulus, Density Functional Theory (DFT), Thermodynamic Properties

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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