Atomic simulations of primary irradiation damage in U-Mo-Xe system

doi:10.1088/1674-1056/ac9366

中国物理B ›› 2023, Vol. 32 ›› Issue (3): 36101-036101.doi: 10.1088/1674-1056/ac9366

Atomic simulations of primary irradiation damage in U-Mo-Xe system

Wen-Hong Ouyang(欧阳文泓), Jian-Bo Liu(刘剑波)^†, Wen-Sheng Lai(赖文生),Jia-Hao Li(李家好), and Bai-Xin Liu(柳百新)

The Key Laboratory of Advanced Materials(MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

收稿日期:2022-06-24 修回日期:2022-09-10 接受日期:2022-09-21 出版日期:2023-02-14 发布日期:2023-03-01
通讯作者: Jian-Bo Liu E-mail:jbliu@mail.tsinghua.edu.cn
基金资助:
The authors acknowledge Yi Wang for providing inspiration for dealing with technical problems. Project supported by the National Key Research and Development Program of China (Grant No. 2017YFB0702401) and the National Natural Science Foundation of China (Grant No. 51631005).

Atomic simulations of primary irradiation damage in U-Mo-Xe system

Wen-Hong Ouyang(欧阳文泓), Jian-Bo Liu(刘剑波)^†, Wen-Sheng Lai(赖文生),Jia-Hao Li(李家好), and Bai-Xin Liu(柳百新)

The Key Laboratory of Advanced Materials(MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

Received:2022-06-24 Revised:2022-09-10 Accepted:2022-09-21 Online:2023-02-14 Published:2023-03-01
Contact: Jian-Bo Liu E-mail:jbliu@mail.tsinghua.edu.cn
Supported by:
The authors acknowledge Yi Wang for providing inspiration for dealing with technical problems. Project supported by the National Key Research and Development Program of China (Grant No. 2017YFB0702401) and the National Natural Science Foundation of China (Grant No. 51631005).

摘要/Abstract

摘要： To shed a light on Xe bubble nucleation in U-Mo fuel from the view of primary irradiation damage, a reported U-Mo-Xe potential under the framework of embedded atom method has been modified within the range of short and intermediate atomic distance. The modified potential can better describe the interactions between energetic particles, and can accurately reproduce the threshold displacement energy surface calculated by the first-principles method. Then, molecular dynamics simulations of primary irradiation damage in U-Mo-Xe system have been conducted under different contents. The raise of Xe concentration brings about a remarkable promotion in residual defect quantity and generates bubbles in more over-pressured state, which suggests an acceleration of irradiation damage under the accumulation of the fission gas. Meanwhile, the addition of Mo considerably reduces the residual defect count and hinders irradiation-induced Xe diffusion especially at high contents of Xe, corroborating the importance of high Mo content in mitigation of irradiation damage and swelling behavior in U-Mo fuel. In particular, the variation of irradiation damage with respect to contents suggests a necessity of taking into account the influence of local components on defect evolution in mesoscale simulations.

关键词: irradiation damage, metallic fuel, uranium alloy, interatomic potential

Abstract: To shed a light on Xe bubble nucleation in U-Mo fuel from the view of primary irradiation damage, a reported U-Mo-Xe potential under the framework of embedded atom method has been modified within the range of short and intermediate atomic distance. The modified potential can better describe the interactions between energetic particles, and can accurately reproduce the threshold displacement energy surface calculated by the first-principles method. Then, molecular dynamics simulations of primary irradiation damage in U-Mo-Xe system have been conducted under different contents. The raise of Xe concentration brings about a remarkable promotion in residual defect quantity and generates bubbles in more over-pressured state, which suggests an acceleration of irradiation damage under the accumulation of the fission gas. Meanwhile, the addition of Mo considerably reduces the residual defect count and hinders irradiation-induced Xe diffusion especially at high contents of Xe, corroborating the importance of high Mo content in mitigation of irradiation damage and swelling behavior in U-Mo fuel. In particular, the variation of irradiation damage with respect to contents suggests a necessity of taking into account the influence of local components on defect evolution in mesoscale simulations.

Key words: irradiation damage, metallic fuel, uranium alloy, interatomic potential

中图分类号: (Physical radiation effects, radiation damage)

61.80.-x

61.82.Bg (Metals and alloys) 34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions) 61.72.Qq (Microscopic defects (voids, inclusions, etc.))

Wen-Hong Ouyang(欧阳文泓), Jian-Bo Liu(刘剑波), Wen-Sheng Lai(赖文生),Jia-Hao Li(李家好), and Bai-Xin Liu(柳百新). Atomic simulations of primary irradiation damage in U-Mo-Xe system[J]. 中国物理B, 2023, 32(3): 36101-036101.

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Atomic simulations of primary irradiation damage in U-Mo-Xe system

Atomic simulations of primary irradiation damage in U-Mo-Xe system

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