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

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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Main Authors: Hongxing Xiao, Xiaomin Wang, Chongsheng Long, Xiaofeng Tian, Hui Wang
Format: Article
Language:English
Published: Elsevier 2017-12-01
Series:Nuclear Engineering and Technology
Subjects:
Fracture behavior
Molecular dynamics
Nanocrystalline U0.5Th0.5O2
Tensile properties
Online Access:http://www.sciencedirect.com/science/article/pii/S1738573317302577
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spelling 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
work_keys_str_mv AT hongxingxiao atomisticsimulationsofnanocrystallineu05th05o2solidsolutionunderuniaxialtension
AT xiaominwang atomisticsimulationsofnanocrystallineu05th05o2solidsolutionunderuniaxialtension
AT chongshenglong atomisticsimulationsofnanocrystallineu05th05o2solidsolutionunderuniaxialtension
AT xiaofengtian atomisticsimulationsofnanocrystallineu05th05o2solidsolutionunderuniaxialtension
AT huiwang atomisticsimulationsofnanocrystallineu05th05o2solidsolutionunderuniaxialtension
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