Mechanical and thermodynamic properties of α-UH3 under pressure

被引：10

作者：

Zhang, Chao ^{[1
]}

Jiang, Hong ^{[1
]}

Shi, Hong-Liang ^{[2
]}

Zhong, Guo-Hua ^{[3
,4
]}

Su, Yue-Hua ^{[1
]}

机构：

[1] Yantai Univ, Dept Phys, Yantai 264005, Peoples R China

[2] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China

[3] Chinese Acad Sci, Shenzhen Inst Adv Technol, Ctr Photovolta & Solar Energy, Shenzhen 518055, Peoples R China

[4] Univ Hong Kong, Shenzhen Inst Adv Technol, Shenzhen 518055, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2014年 / 604卷

关键词：

Actinide alloys and compounds; High pressure; Mechanical properties; Thermodynamic properties; First-principles calculations; Uranium trihydride; ELECTRONIC-STRUCTURE; STRUCTURAL STABILITY; SINGLE-CRYSTAL; ENERGY; 1ST-PRINCIPLES; PLUTONIUM; INSULATORS; DIHYDRIDE; MOLECULES; HYDRIDES;

D O I：

10.1016/j.jallcom.2014.03.071

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The mechanical and thermodynamic properties of alpha-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 alpha-UH3 has been revealed, and alpha-UH3 is found to be mechanically stable at least up to 20 GPa. Under pressure, the low-frequency vibration modes of alpha-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. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：171 / 174

页数：4

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