OKMC simulation of vacancy-enhanced Cu solute segregation affected by temperature/irradiation in the Fe-Cu system

Zi-Qin Shen; Jie Gao; Sha-Sha Lv; Liang Chen; Dong-Yue Chen; De-Sheng Ai; Zheng-Cao Li

doi:10.1007/s41365-022-01122-x

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OKMC simulation of vacancy-enhanced Cu solute segregation affected by temperature/irradiation in the Fe-Cu system

NUCLEAR PHYSICS AND INTERDISCIPLINARY RESEARCH | Updated：2022-12-16

- OKMC simulation of vacancy-enhanced Cu solute segregation affected by temperature/irradiation in the Fe-Cu system
- Nuclear Science and Techniques Vol. 33, Issue 11, Article number: 149(2022)
- Affiliations：
  
  1.Key Lab of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China
  2.Nuclear and New Energy Institute, Tsinghua University, Beijing 100084, China
  3.Department of Engineering Physics, Tsinghua University, Beijing 100084, China
  4.Key Laboratory of Beam Technology, Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China
  5.School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
  6.Department of Nuclear Engineering and Management, The University of Tokyo, Tokyo 113-8656, Japan
- Author bio：
  
  Sha-Sha Lv lvss@bnu.edu.cn
  De-Sheng Ai ai_desh@tsinghua.edu.cn
  Zheng-Cao Li zcli@tsinghua.edu.cn
- Funds：
- DOI：10.1007/s41365-022-01122-x
  CLC：
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Zi-Qin Shen, Jie Gao, Sha-Sha Lv, et al. OKMC simulation of vacancy-enhanced Cu solute segregation affected by temperature/irradiation in the Fe-Cu system. [J]. Nuclear Science and Techniques 33(11):149(2022)
DOI：

Zi-Qin Shen, Jie Gao, Sha-Sha Lv, et al. OKMC simulation of vacancy-enhanced Cu solute segregation affected by temperature/irradiation in the Fe-Cu system. [J]. Nuclear Science and Techniques 33(11):149(2022) DOI： 10.1007/s41365-022-01122-x.

摘要

Abstract

The effects of annealing and irradiation on the evolution of Cu clusters in α-Fe are investigated using object kinetic Monte Carlo simulations. In our model, vacancies act as carriers for chemical species via thermally activated diffusion jumps, thus playing an important role in solute diffusion. At the end of the Cu cluster evolution, the simulations of the average radius and number density of the clusters are consistent with the experimental data, which indicates that the proposed simulation model is applicable and effective. For the simulation of the annealing process, it is found that the evolution of the cluster size roughly follows the 1/2 time power law with the increase in radius during the growth phase and the 1/3 time power law during the coarsening phase. In addition, the main difference between neutron and ion irradiation is the growth and evolution process of the copper-vacancy clusters. The aggregation of vacancy clusters under ion irradiation suppresses the migration and coarsening of the clusters, which ultimately leads to a smaller average radius of the copper clusters. Our proposed simulation model can supplement experimental analyses and provide a detailed evolution mechanism of vacancy-enhanced precipitation, thereby providing a foundation for other elemental precipitation research.

关键词

Keywords

Object kinetic Monte CarloIrradiation effectSolute segregationReactor pressure vessel

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