Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium

doi:10.1088/1674-1056/26/6/066104

中国物理B ›› 2017, Vol. 26 ›› Issue (6): 66104-066104.doi: 10.1088/1674-1056/26/6/066104

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium

Hui-Jie Zhang(张慧杰), Shi-Na Li(李世娜), Jing-Jing Zheng(郑晶晶), Wei-Dong Li(李卫东), Bao-Tian Wang(王保田)

1 Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006, China;
2 Institute of High Energy Physics, Chinese Academy of Sciences(CAS), Beijing 100049, China;
3 Dongguan Neutron Science Center, Dongguan 523803, China

收稿日期:2016-12-06 修回日期:2017-03-09 出版日期:2017-06-05 发布日期:2017-06-05
通讯作者: Bao-Tian Wang E-mail:wangbt@ihep.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11374197).

Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium

Hui-Jie Zhang(张慧杰)¹, Shi-Na Li(李世娜)¹, Jing-Jing Zheng(郑晶晶)¹, Wei-Dong Li(李卫东)¹, Bao-Tian Wang(王保田)^2,3

1 Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006, China;
2 Institute of High Energy Physics, Chinese Academy of Sciences(CAS), Beijing 100049, China;
3 Dongguan Neutron Science Center, Dongguan 523803, China

Received:2016-12-06 Revised:2017-03-09 Online:2017-06-05 Published:2017-06-05
Contact: Bao-Tian Wang E-mail:wangbt@ihep.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11374197).

摘要/Abstract

摘要： The first-principles methods have been employed to calculate the structural, electronic, and mechanical properties of the α, β, and γ phases of uranium under pressure up to 100 GPa. The electronic structure has been viewed in forms of density of states and band structure. The mechanical stability of metal U in the α, β, and γ phases have been examined. The independent elastic constants, polycrystalline elastic moduli, as well as Poisson's ratio have been obtained. Upon compression, the elastic constants, elastic moduli, elastic wave velocities, and Debye temperature of α phase are enhanced pronouncedly. The value of B/G illustrates that α and γ phases are brittle in ground state.

关键词: first-principles, structural parameters, electronic structure, elastic constants

Abstract: The first-principles methods have been employed to calculate the structural, electronic, and mechanical properties of the α, β, and γ phases of uranium under pressure up to 100 GPa. The electronic structure has been viewed in forms of density of states and band structure. The mechanical stability of metal U in the α, β, and γ phases have been examined. The independent elastic constants, polycrystalline elastic moduli, as well as Poisson's ratio have been obtained. Upon compression, the elastic constants, elastic moduli, elastic wave velocities, and Debye temperature of α phase are enhanced pronouncedly. The value of B/G illustrates that α and γ phases are brittle in ground state.

Key words: first-principles, structural parameters, electronic structure, elastic constants

中图分类号: (Theory of crystal structure, crystal symmetry; calculations and modeling)

61.50.Ah

61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 71.20.-b (Electron density of states and band structure of crystalline solids) 62.20.-x (Mechanical properties of solids)

张慧杰, 李世娜, 郑晶晶, 李卫东, 王保田. Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium[J]. 中国物理B, 2017, 26(6): 66104-066104.

Hui-Jie Zhang(张慧杰), Shi-Na Li(李世娜), Jing-Jing Zheng(郑晶晶), Wei-Dong Li(李卫东), Bao-Tian Wang(王保田). Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium[J]. Chin. Phys. B, 2017, 26(6): 66104-066104.

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Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium

Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium

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