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2017 | 132 | 4 | 1340-1346
Article title

Elastic Anisotropic and Thermodynamic Properties of Two BC₇ Phases

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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.
Publisher

Year
Volume
132
Issue
4
Pages
1340-1346
Physical description
Dates
published
2017-10
received
2016-12-25
(unknown)
2017-06-21
Contributors
  • Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, PR China
author
  • Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, PR China
author
  • Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, PR China
author
  • Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, PR China
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv132n4p23kz
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