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

• Authors: Mengjiang Xing , Binhua Li , Zhengttao Yu , Qi Chen
• Languages of publication: EN

Abstracts

EN

Based on the density functional theory and the quasi-harmonic Debye model, the structural and thermodynamic properties of I-4m2-BCN have been studied in this paper. Some structural parameters are presented in this work. All of these results are in excellent agreement with the other available results. The anisotropy of elastic properties are also studied systematically in this paper. Finally, the thermodynamic properties of I-4m2-BCN are also researched through the quasi-harmonic Debye model. The relations among the thermal expansion α, the Debye temperature Θ_{D}, the heat capacity C_V and C_P, the Grüneisen parameter γ , entropy S, and the Gibbs free energy G with pressure P and temperature T are studied systematically.

Keywords

EN

62.20.de; 63.20.dk; 65.40.-b; 71.15.Mb

Discipline

• 65.40.-b: Thermal properties of crystalline solids
• 62.20.de: Elastic moduli
• 63.20.dk: First-principles theory
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 6
• Pages: 1124-1130

Dates

published

2016-06

received

2014-10-26

(unknown)

2016-03-20

Contributors

author

Mengjiang Xing

• Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, China

author

Binhua Li

• Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, China

author

Zhengttao Yu

• Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, China

author

Qi Chen

• Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, China

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Identifiers

DOI

10.12693/APhysPolA.129.1124