First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure
The elastic anisotropy and thermodynamic properties of the recently synthesized Pnnm-CN have been investigated using first-principles calculations under high temperature and high pressure. The calculated equilibrium crystal parameters and normalized volume dependence of the resulting pressure agree...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2016-12-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4972775 |
| _version_ | 1819021860244815872 |
|---|---|
| author | Zhao Ya-Ru Zhang Hai-Rong Zhang Gang-Tai Wei Qun Yuan Yu-Quan |
| author_facet | Zhao Ya-Ru Zhang Hai-Rong Zhang Gang-Tai Wei Qun Yuan Yu-Quan |
| author_sort | Zhao Ya-Ru |
| collection | DOAJ |
| description | The elastic anisotropy and thermodynamic properties of the recently synthesized Pnnm-CN have been investigated using first-principles calculations under high temperature and high pressure. The calculated equilibrium crystal parameters and normalized volume dependence of the resulting pressure agree with available experimental and theoretical results. Within the considered pressure range of 0–90 GPa, the dependences of the bulk modulus, Young’s modulus, and shear modulus on the crystal orientation for Pnnm-CN have been systematically studied. The results show that the Pnnm-CN exhibits a well-pronounced elastic anisotropy. The incompressibility is largest along the c-axis. For tension or compression loading, the Pnnm-CN is stiffest along [001] and the most obedient along [100] direction. On the basis of the quasi-harmonic Debye model, we have explored the Debye temperature, heat capacity, thermal expansion coefficient, and Grüneisen parameters within the pressure range of 0–90 GPa and temperature range of 0–1600K. |
| first_indexed | 2024-12-21T04:13:49Z |
| format | Article |
| id | doaj.art-de32123752994f77a98ca128f76cdb69 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-21T04:13:49Z |
| publishDate | 2016-12-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-de32123752994f77a98ca128f76cdb692022-12-21T19:16:23ZengAIP Publishing LLCAIP Advances2158-32262016-12-01612125040125040-1110.1063/1.4972775047612ADVFirst-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressureZhao Ya-Ru0Zhang Hai-Rong1Zhang Gang-Tai2Wei Qun3Yuan Yu-Quan4College of Physics & Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, ChinaSchool of Electrical and Electronic Engineering, Baoji University of Arts and Sciences, Baoji 721016, ChinaCollege of Physics & Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, ChinaSchool of Sciences, Xidian University, Xi’an 710071, ChinaSchool of Physics and Electronic Engineering, Sichuan University of Science & Engineering, Zigong 643000, ChinaThe elastic anisotropy and thermodynamic properties of the recently synthesized Pnnm-CN have been investigated using first-principles calculations under high temperature and high pressure. The calculated equilibrium crystal parameters and normalized volume dependence of the resulting pressure agree with available experimental and theoretical results. Within the considered pressure range of 0–90 GPa, the dependences of the bulk modulus, Young’s modulus, and shear modulus on the crystal orientation for Pnnm-CN have been systematically studied. The results show that the Pnnm-CN exhibits a well-pronounced elastic anisotropy. The incompressibility is largest along the c-axis. For tension or compression loading, the Pnnm-CN is stiffest along [001] and the most obedient along [100] direction. On the basis of the quasi-harmonic Debye model, we have explored the Debye temperature, heat capacity, thermal expansion coefficient, and Grüneisen parameters within the pressure range of 0–90 GPa and temperature range of 0–1600K.http://dx.doi.org/10.1063/1.4972775 |
| spellingShingle | Zhao Ya-Ru Zhang Hai-Rong Zhang Gang-Tai Wei Qun Yuan Yu-Quan First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure AIP Advances |
| title | First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure |
| title_full | First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure |
| title_fullStr | First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure |
| title_full_unstemmed | First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure |
| title_short | First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure |
| title_sort | first principles investigation on elastic and thermodynamic properties of pnnm cn under high pressure |
| url | http://dx.doi.org/10.1063/1.4972775 |
| work_keys_str_mv | AT zhaoyaru firstprinciplesinvestigationonelasticandthermodynamicpropertiesofpnnmcnunderhighpressure AT zhanghairong firstprinciplesinvestigationonelasticandthermodynamicpropertiesofpnnmcnunderhighpressure AT zhanggangtai firstprinciplesinvestigationonelasticandthermodynamicpropertiesofpnnmcnunderhighpressure AT weiqun firstprinciplesinvestigationonelasticandthermodynamicpropertiesofpnnmcnunderhighpressure AT yuanyuquan firstprinciplesinvestigationonelasticandthermodynamicpropertiesofpnnmcnunderhighpressure |