High-pressure elastic properties of cubic Ir 2 P from ab initio calculations
| Autor: | Xiao-Wei Sun, Nadhira Bioud, Zheng-Wei Li, Zhi-Jian Fu, Xiao-Ping Wei, Ting Song |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Physics
Bulk modulus Ab initio General Physics and Astronomy Modulus Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Shear modulus symbols.namesake Ab initio quantum chemistry methods symbols Density functional theory 0210 nano-technology Elastic modulus Debye model |
| Zdroj: | Physics Letters A. 380:3672-3677 |
| ISSN: | 0375-9601 |
| Popis: | A study of the high-pressure elastic properties of new synthetic Ir 2 P in the anti-fluorite structure is conducted using ab initio calculations based on density functional theory. The elastic constants C 11 , C 12 and C 44 for the cubic Ir 2 P are obtained by the stress-strain method and the elastic stability calculations under pressure indicate that it is stable at least 100 GPa. Additionally, the electronic density of states, the aggregate elastic moduli, that is bulk modulus, shear modulus, and Young's modulus along with the Debye temperature, Poisson's ratio, and elastic anisotropy factor are all successfully obtained. Moreover, the pressure dependence of the longitudinal and shear wave velocities in three different directions [100], [110], and [111] for Ir 2 P are also predicted for the first time. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect