- Tytuł:
- Elastic Anisotropic and Thermodynamic Properties of Two BC₇ Phases
- Autorzy:
-
Xing, Mengjiang
Li, Binhua
Yu, Zhengtao
Chen, Qi - Powiązania:
- https://bibliotekanauki.pl/articles/1032568.pdf
- Data publikacji:
- 2017-10
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
ab initio
elastic properties
anisotropic properties
thermodynamic properties - Opis:
- 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.
- Źródło:
-
Acta Physica Polonica A; 2017, 132, 4; 1340-1346
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł