Mechanical and thermodynamic properties of α-UH3 under pressure

	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).