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

Hongxing Xiao; Xiaomin Wang; Chongsheng Long; Xiaofeng Tian; Hui Wang

doi:10.1016/j.net.2017.07.024

Nuclear Engineering and Technology (Dec 2017)

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

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

Affiliations

Hongxing Xiao: Department of Nuclear Fuel Technology, Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, No 328, First Section of Changshun Avenue, 610213, Chengdu, China
Xiaomin Wang: Department of Nuclear Fuel Technology, Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, No 328, First Section of Changshun Avenue, 610213, Chengdu, China
Chongsheng Long: Department of Nuclear Fuel Technology, Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, No 328, First Section of Changshun Avenue, 610213, Chengdu, China
Xiaofeng Tian: Department of Nuclear Science and Technology, The College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, No 1, East Erxian Bridge Three Road, 610051, Chengdu, China
Hui Wang: Department of Nuclear Fuel Technology, Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, No 328, First Section of Changshun Avenue, 610213, Chengdu, China

DOI: https://doi.org/10.1016/j.net.2017.07.024
Journal volume & issue: Vol. 49, no. 8
pp. 1733 – 1739

Abstract

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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.

Published in Nuclear Engineering and Technology

ISSN: 1738-5733 (Print)
Publisher: Elsevier
Country of publisher: Korea, Republic of
LCC subjects: Technology: Electrical engineering. Electronics. Nuclear engineering: Nuclear engineering. Atomic power
Website: http://www.journals.elsevier.com/nuclear-engineering-and-technology

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