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Published in

Elsevier, Journal of Alloys and Compounds, (604), p. 171-174, 2014

DOI: 10.1016/j.jallcom.2014.03.071

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Mechanical and thermodynamic properties of α-UH3 under pressure

Journal article published in 2014 by Chao Zhang ORCID, Hong Jiang, Hong-Liang Shi, Guo-Hua Zhong, Yue-Hua Su
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.