Elastic Anisotropic and Thermodynamic Properties of Two BC₇ Phases

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

Abstracts

EN

The structural, elastic, anisotropic, and thermodynamic properties of P3m1-BC₇ and Pmm2-BC₇ have been studied in this paper utilizing first-principles calculations. In comparison with the elastic properties of Pmm2-BC₇, P3m1-BC₇ exhibits slightly higher values in bulk modulus and B/G, with similar values in shear modulus, the Young modulus, and the Poisson ratio. The calculated Pugh modulus ratio (B/G) and the Poisson ratio demonstrates P3m1-BC₇ from brittle to ductile at 93.60 and 93.73 GPa, respectively. Calculations of shear anisotropic factor, universal elastic anisotropy index, shear modulus, the Young modulus, and the Poisson ratio for BC₇ then demonstrate that Pmm2-BC₇ exhibits a larger elastic anisotropy than P3m1-BC₇. Quasi-harmonic Debye model is finally applied to investigate the Debye temperature, the coefficient of thermal expansion, heat capacity and Grüneisen parameter of Pmm2-BC₇ and P3m1-BC₇.

Keywords

EN

ab initio; elastic properties; anisotropic properties; thermodynamic properties

• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 132
• Issue: 4
• Pages: 1340-1346

Dates

published

2017-10

received

2016-12-25

(unknown)

2017-06-21

Contributors

author

Mengjiang Xing

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

author

Binhua Li

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

author

Zhengtao Yu

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

author

Qi Chen

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

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Identifiers

DOI

10.12693/APhysPolA.132.1340