中国物理B ›› 2025, Vol. 34 ›› Issue (4): 46103-046103.doi: 10.1088/1674-1056/adb410

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Molecular dynamics simulations of collision cascades in polycrystalline tungsten

Lixia Liu(刘丽霞)1,2, Mingxuan Jiang(蒋明璇)3, Ning Gao(高宁)4, Yangchun Chen(陈阳春)2, Wangyu Hu(胡望宇)2,†, and Hiuqiu Deng(邓辉球)3,‡   

  1. 1 School of Physics, Suqian University, Suqian 223800, China;
    2 College of Materials Science and Engineering, Hunan University, Changsha 410082, China;
    3 School of Physics and Electronics, Hunan University, Changsha 410082, China;
    4 Institute of Frontier and Interdisciplinarity Science, Shandong University, Qingdao 266237, China
  • 收稿日期:2024-12-09 修回日期:2025-01-26 接受日期:2025-02-08 出版日期:2025-04-15 发布日期:2025-04-15
  • 通讯作者: Wangyu Hu, Hiuqiu Deng E-mail:wyuhu@hnu.edu.cn;hqdeng@hnu.edu.cn
  • 基金资助:
    Project supported by the National MCF Energy Research and Development Program of China (Grant No. 2018YFE0308101), the National Key Research and Development Program of China (Grant No. 2018YFB0704000), the Suqian Science and Technology Program (Grant No. K202337), and the Natural Science Foundation of the Jiangsu Higher Education Institutions of China (Grant No. 23KJD490001).

Molecular dynamics simulations of collision cascades in polycrystalline tungsten

Lixia Liu(刘丽霞)1,2, Mingxuan Jiang(蒋明璇)3, Ning Gao(高宁)4, Yangchun Chen(陈阳春)2, Wangyu Hu(胡望宇)2,†, and Hiuqiu Deng(邓辉球)3,‡   

  1. 1 School of Physics, Suqian University, Suqian 223800, China;
    2 College of Materials Science and Engineering, Hunan University, Changsha 410082, China;
    3 School of Physics and Electronics, Hunan University, Changsha 410082, China;
    4 Institute of Frontier and Interdisciplinarity Science, Shandong University, Qingdao 266237, China
  • Received:2024-12-09 Revised:2025-01-26 Accepted:2025-02-08 Online:2025-04-15 Published:2025-04-15
  • Contact: Wangyu Hu, Hiuqiu Deng E-mail:wyuhu@hnu.edu.cn;hqdeng@hnu.edu.cn
  • Supported by:
    Project supported by the National MCF Energy Research and Development Program of China (Grant No. 2018YFE0308101), the National Key Research and Development Program of China (Grant No. 2018YFB0704000), the Suqian Science and Technology Program (Grant No. K202337), and the Natural Science Foundation of the Jiangsu Higher Education Institutions of China (Grant No. 23KJD490001).

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摘要： Using molecular dynamics methods, simulations of collision cascades in polycrystalline tungsten (W) have been conducted in this study, including different primary-knock-on atom (PKA) directions, grain sizes, and PKA energies between 1 keV and 150 keV. The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes. The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries, which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases. The direction of PKA can affect the formation and diffusion pathways of defects. When the PKA direction is perpendicular to the grain boundary, defects preferentially form near the grain boundary regions; by contrast, defects are more inclined to form in the interior of the grains. These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.

关键词: collision cascades, molecular dynamics simulations, tungsten, polycrystalline

Abstract: Using molecular dynamics methods, simulations of collision cascades in polycrystalline tungsten (W) have been conducted in this study, including different primary-knock-on atom (PKA) directions, grain sizes, and PKA energies between 1 keV and 150 keV. The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes. The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries, which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases. The direction of PKA can affect the formation and diffusion pathways of defects. When the PKA direction is perpendicular to the grain boundary, defects preferentially form near the grain boundary regions; by contrast, defects are more inclined to form in the interior of the grains. These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials.

Key words: collision cascades, molecular dynamics simulations, tungsten, polycrystalline

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

  • 61.80.-x
61.82.Rx (Nanocrystalline materials) 61.72.-y (Defects and impurities in crystals; microstructure) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)