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First-principle study on thermodynamic property of superhard BC2N under extreme conditions

Published online by Cambridge University Press:  07 July 2014

Ping Zhou ,
Chenghua Hu ,
Zhifeng Liu ,
Feng Wang ,
Mu Zhou ,
Chunlian Hu ,
Zhou Zheng ,
Yanling Ji  and
Xinqiang Wang
Ping Zhou
Affiliation:
School of Physics, Chongqing University, Chongqing 401331, China; School of Science, Chongqing Jiaotong University, Chongqing 400074, China; and School of Civil Engineering & Architecture, Chongqing Jiaotong University, Chongqing 400074, China
Chenghua Hu
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing 400074, China; and School of Civil Engineering & Architecture, Chongqing Jiaotong University, Chongqing 400074, China
Zhifeng Liu
Affiliation:
School of Physics, Chongqing University, Chongqing 401331, China
Feng Wang
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing 400074, China; and School of Civil Engineering & Architecture, Chongqing Jiaotong University, Chongqing 400074, China
Mu Zhou
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing 400074, China
Chunlian Hu
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing 400074, China; and School of Civil Engineering & Architecture, Chongqing Jiaotong University, Chongqing 400074, China
Zhou Zheng
Affiliation:
Institute of Nuclear Physics and Chemistry, CAEP, Mianyang 621900, China
Yanling Ji
Affiliation:
Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621900, China
Xinqiang Wang*
Affiliation:
School of Physics, Chongqing University, Chongqing 401331, China
*
a)Address all correspondence to this author. e-mail: xqwang@cqu.edu.cn
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Abstract

In this study, thermodynamic properties of BC2N under extreme conditions have been reported by using first-principle calculations and quasi-harmonic Debye model. Isochoric heat capacity (Cv) of BC2N at normal temperature and pressure is 23.15 kJ mol−1 K−1 and it increases with the temperature and decreases with the pressure. In the low temperature region, pressure has no obvious influence on phonons and thus the decrease of Cv is very slow. In the medium temperature region, the decrease of Cv becomes steep. The reason is that high pressure plays an important role in controlling the vibration of atoms. In the high temperature region, the decrease of Cv becomes slow. Debye temperature (θ) decreases with the temperature. However, the tendency is not obvious in the low temperature region but very clear in high temperature. Moreover, θ increases with pressure and the amplitude is larger in higher temperature. Because of the four covalent bonds with different strength and distribution asymmetric thermal expansion along different axes occurs. The value of thermal expansion coefficient along c axis is more than that of along a and b axes.

Type
Articles
Information
Journal of Materials Research , Volume 29 , Issue 12 , 28 June 2014 , pp. 1326 - 1333
Copyright
Copyright © Materials Research Society 2014 

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