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Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension

By Hongxing Xiao, Xiaomin Wang, Chongsheng Long, Xiaofeng Tian and Hui Wang


Molecular dynamics simulations were performed to investigate the uniaxial tensile properties of nanocrystalline U0.5Th0.5O2 solid solution with the Born–Mayer–Huggins potential. The results indicated that the elastic modulus increased linearly with the density relative to a single crystal, but decreased with increasing temperature. The simulated nanocrystalline U0.5Th0.5O2 exhibited a breakdown in the Hall–Petch relation with mean grain size varying from 3.0 nm to 18.0 nm. Moreover, the elastic modulus of U1-yThyO2 solid solutions with different content of thorium at 300 K was also studied and the results accorded well with the experimental data available in the literature. In addition, the fracture mode of nanocrystalline U0.5Th0.5O2 was inclined to be ductile because the fracture behavior was preceded by some moderate amount of plastic deformation, which is different from what has been seen earlier in simulations of pure UO2

Topics: Fracture behavior, Molecular dynamics, Nanocrystalline U0.5Th0.5O2, Tensile properties, Nuclear engineering. Atomic power, TK9001-9401
Publisher: Elsevier
Year: 2017
DOI identifier: 10.1016/
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