- Tytuł:
- First-principles calculations on phase transition and elastic properties of CoN
- Autorzy:
-
De-Chun, He
Yong, Peng
Su-Yuan, Li
Yong-Lin, He - Powiązania:
- https://bibliotekanauki.pl/articles/1075580.pdf
- Data publikacji:
- 2016-09
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
62.20.-x
62.20.de
62.50.-p
62.20.dq - Opis:
- The structural phase transition and elastic properties of CoN are investigated by ab initio plane-wave pseudopotential density function theory method. The equilibrium lattice parameters a₀, elastic constants C_{ij}, bulk modulus B₀ and its derivative B'₀ are calculated. From the usual condition of equal enthalpy, the phase transition of CoN from zinc-blende to rocksalt structure occurs at 35.4 GPa with a volume collapse of about 15.6%, consistent with the calculated result 36 GPa (FP-LDA), but an uncertainty is about 4.4 GPa compared with the 31 GPa (ASA-GGA). All three independent elastic constants, C₁₁, C₁₂, and C₄₄ for CoN are calculated from direct computation of stresses generated by small strains. Both C₁₂ and C₄₄ are less sensitive to pressure as compared with C₁₁. The calculated conclusions offer theoretical data for the further research of the mechanical properties for CoN.
- Źródło:
-
Acta Physica Polonica A; 2016, 130, 3; 743-747
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł