Ideal Strengths and Bonding Properties of UO2 under Tension
LI Li1 , WANG Bao-Tian1** , ZHANG Ping2
1 Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 0300062 LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088
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.
出版日期: 2015-02-26
:
71.27.+a
(Strongly correlated electron systems; heavy fermions)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
62.20.mm
(Fracture)
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2015, Vol. 32 
