Mechanical and thermodynamic properties of α-UH3 under pressure | |
Chao Zhang; Hong Jiang; Hong-Liang Shi; Guo-Hua Zhong; Yue-Hua Su | |
刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
![]() |
2014 | |
英文摘要 | The mechanical and thermodynamic properties of α-UH3 under pressure have been examined by first-principles pseudopotential plane-wave calculations based on the density functional theory. In order to describe the strong on-site Coulomb repulsion among the localized 5f electrons, the generalized gradient approximation and local density approximation plus a Hubbard parameter (GGA + U and LDA + U) formalisms have been adopted for the exchange correlation term. The pressure evolution of elastic constants of α-UH3 has been revealed, and α-UH3 is found to be mechanically stable at least up to 20 GPa. Under pressure, the low-frequency vibration modes of α-UH3 change slightly, while the high-frequency vibration modes shift upward. Our study is expected to facilitate the understanding of uranium hydrides and their applications. |
收录类别 | SCI |
原文出处 | https://www.researchgate.net/publication/261715704_Mechanical_and_thermodynamic_properties_of_-UH3_under_pressure |
语种 | 英语 |
内容类型 | 期刊论文 |
源URL | [http://ir.siat.ac.cn:8080/handle/172644/5357] ![]() |
专题 | 深圳先进技术研究院_集成所 |
作者单位 | JOURNAL OF ALLOYS AND COMPOUNDS |
推荐引用方式 GB/T 7714 | Chao Zhang,Hong Jiang,Hong-Liang Shi,et al. Mechanical and thermodynamic properties of α-UH3 under pressure[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2014. |
APA | Chao Zhang,Hong Jiang,Hong-Liang Shi,Guo-Hua Zhong,&Yue-Hua Su.(2014).Mechanical and thermodynamic properties of α-UH3 under pressure.JOURNAL OF ALLOYS AND COMPOUNDS. |
MLA | Chao Zhang,et al."Mechanical and thermodynamic properties of α-UH3 under pressure".JOURNAL OF ALLOYS AND COMPOUNDS (2014). |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论