Ideal Strengths and Bonding Properties of PuO2 under Tension
WANG Bao-Tian1, ZHANG Ping2**
1Institute of Theoretical Physics and the Department of Physics, Shanxi University, Taiyuan 030006 2LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088
Ideal Strengths and Bonding Properties of PuO2 under Tension
WANG Bao-Tian1, ZHANG Ping2**
1Institute of Theoretical Physics and the Department of Physics, Shanxi University, Taiyuan 030006 2LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088
摘要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.
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.
WANG Bao-Tian;ZHANG Ping**
. Ideal Strengths and Bonding Properties of PuO2 under Tension[J]. 中国物理快报, 2011, 28(4): 47101-047101.
WANG Bao-Tian, ZHANG Ping**
. Ideal Strengths and Bonding Properties of PuO2 under Tension. Chin. Phys. Lett., 2011, 28(4): 47101-047101.
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2011, Vol. 28 
