| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Ideal Strengths and Bonding Properties of PuO2 under Tension |
| WANG Bao-Tian1, ZHANG Ping2**
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1Institute of Theoretical Physics and the 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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WANG Bao-Tian, ZHANG Ping 2011 Chin. Phys. Lett. 28 047101 |
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Abstract We perform a first-principles computational tensile test on PuO2 based on density−functional theory within a local density approximation (LDA)+U formalism to investigate its structural, mechanical, magnetic and intrinsic bonding properties in four representative directions: [001], [100], [110] and [111]. The stress−strain relations show that the ideal tensile strengths in the four directions are 81.2, 80.5, 28.3 and 16.8 GPa at strains of 0.36, 0.36, 0.22 and 0.18, respectively. The [001] and [100] directions are prominently stronger than the other two directions since more Pu–O bonds participate in the pulling process. By charge and density of state analysis along the [001] direction, we find that the strong mixed ionic/covalent character of the Pu–O bond is weakened by tensile strain and PuO2 will exhibit an insulator-to-metal transition after tensile stresses exceeding about 79 GPa.
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| Keywords:
71.27.+a
71.15.Mb
62.20.mm
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Received: 01 December 2010
Published: 29 March 2011
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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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