Effects of pressure on structural, electronic, and mechanical properties of α,β,and γ uranium
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...
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| Published in | Chinese physics B Vol. 26; no. 6; pp. 288 - 294 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.06.2017
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| Online Access | Get full text |
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| Summary: | 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. |
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| Bibliography: | first-principles, structural parameters, electronic structure, elastic constants 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. Hui-Jie Zhang1, Shi-Na Li1, Jing-Jing Zheng1, Wei-Dong Li1, Bao-Tian Wang2,3（ 1 Institute of Theoretical Physics and Department of Physics, Shanxi University, Talyuan 030006, China ; 2Institute of High Energy Physics, Chinese Academy of Sciences （CAS）, Beijing 100049, China ; 3 Dongguan Neutron Science Center, Dongguan 523803, China） 11-5639/O4 |
| ISSN: | 1674-1056 2058-3834 |
| DOI: | 10.1088/1674-1056/26/6/066104 |