Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension
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 decre...
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doaj-279fa098f4dd4774a795dc158f40c1c12020-11-24T20:51:02ZengElsevierNuclear Engineering and Technology1738-57332017-12-014981733173910.1016/j.net.2017.07.024Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tensionHongxing Xiao0Xiaomin Wang1Chongsheng Long2Xiaofeng Tian3Hui Wang4Department 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, ChinaDepartment 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, ChinaDepartment 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, ChinaDepartment 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, ChinaDepartment 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, ChinaMolecular 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.http://www.sciencedirect.com/science/article/pii/S1738573317302577Fracture behaviorMolecular dynamicsNanocrystalline U0.5Th0.5O2Tensile properties |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Hongxing Xiao Xiaomin Wang Chongsheng Long Xiaofeng Tian Hui Wang |
spellingShingle |
Hongxing Xiao Xiaomin Wang Chongsheng Long Xiaofeng Tian Hui Wang Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension Nuclear Engineering and Technology Fracture behavior Molecular dynamics Nanocrystalline U0.5Th0.5O2 Tensile properties |
author_facet |
Hongxing Xiao Xiaomin Wang Chongsheng Long Xiaofeng Tian Hui Wang |
author_sort |
Hongxing Xiao |
title |
Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension |
title_short |
Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension |
title_full |
Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension |
title_fullStr |
Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension |
title_full_unstemmed |
Atomistic simulations of nanocrystalline U0.5Th0.5O2 solid solution under uniaxial tension |
title_sort |
atomistic simulations of nanocrystalline u0.5th0.5o2 solid solution under uniaxial tension |
publisher |
Elsevier |
series |
Nuclear Engineering and Technology |
issn |
1738-5733 |
publishDate |
2017-12-01 |
description |
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. |
topic |
Fracture behavior Molecular dynamics Nanocrystalline U0.5Th0.5O2 Tensile properties |
url |
http://www.sciencedirect.com/science/article/pii/S1738573317302577 |
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1716802959452405760 |