| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Ideal Strengths and Bonding Properties of UO2 under Tension |
| LI Li1, WANG Bao-Tian1**, ZHANG Ping2 |
1Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006
2LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088
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| Cite this article: |
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LI Li, WANG Bao-Tian, ZHANG Ping 2015 Chin. Phys. Lett. 32 037102 |
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Abstract By performing density functional theory plus U calculations, we systematically study the structural, electronic, and magnetic properties of UO2 under uniaxial tensile strain. The results show that the ideal tensile strengths along the [100], [110], and [111] directions are 93.6, 27.7, and 16.4 GPa at strains of 0.44, 0.24, and 0.16, respectively. After electronic-structure investigation for tensile stain along the [001] direction, we find that the strong mixed ionic/covalent character of U–O bond is weakened by the tensile strain and there will occur an insulator to metal transition at strain over 0.30.
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Published: 26 February 2015
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| PACS: |
71.27.+a
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(Strongly correlated electron systems; heavy fermions)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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62.20.mm
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(Fracture)
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