|
|||||
|
|
Structural and thermodynamic properties of OsN2 from first-principles calculations |
|
| Authors: | Liu Chun-Mei Ge Ni-N Fu Zhi-Jian Cheng Yan Zhu Jun |
| Affiliation: | Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China |
| Abstract: | We investigate the structural and thermodynamic properties of OsN2 by a plane-wave pseudopotential density functional theory method. The obtained lattice constant, bulk modulus and cell volume per unit formula are consistent with the available theoretical data. Moreover, the pressure-induced phase transition of OsN2 from pyrite structure to fluorite structure has been obtained. It is found that the transition pressure of OsN2 at zero temperature is 67.2 GPa. The bulk modulus B as well as other thermodynamic quantities of fluorite OsN2 (including the Grüneisen constant γ and thermal expansion α) on temperatures and pressures have also been obtained. |
| Keywords: | transition phase thermodynamic properties density functional theory OsN2 |
| 本文献已被 维普 等数据库收录！ | |
| 点击此处可从《中国物理 B》浏览原始摘要信息 | |
| 点击此处可从《中国物理 B》下载免费的PDF全文 | |