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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. -
References
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