中国物理B ›› 2026, Vol. 35 ›› Issue (1): 16102-016102.doi: 10.1088/1674-1056/ae29fb

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First-principles insights into strain-mediated He migration and irradiation resistance in W-Ta-Cr-V complex alloys

Mengdie Wang(王梦蝶)1, Chao Zhang(张超)1,†, Xinyue Lan(兰新月)1, Biao Hu(胡标)1, and Xuebang Wu(吴学邦)2,‡   

  1. 1 School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China;
    2 Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China
  • 收稿日期:2025-09-08 修回日期:2025-12-04 接受日期:2025-12-09 发布日期:2025-12-29
  • 通讯作者: Chao Zhang, Xuebang Wu E-mail:chaozhang@mail.bnu.edu.cn;xbwu@issp.ac.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11505003 and 52325103) and the Anhui Provincial Natural Science Foundation (Grant No. 2108085MA25).

First-principles insights into strain-mediated He migration and irradiation resistance in W-Ta-Cr-V complex alloys

Mengdie Wang(王梦蝶)1, Chao Zhang(张超)1,†, Xinyue Lan(兰新月)1, Biao Hu(胡标)1, and Xuebang Wu(吴学邦)2,‡   

  1. 1 School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China;
    2 Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China
  • Received:2025-09-08 Revised:2025-12-04 Accepted:2025-12-09 Published:2025-12-29
  • Contact: Chao Zhang, Xuebang Wu E-mail:chaozhang@mail.bnu.edu.cn;xbwu@issp.ac.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11505003 and 52325103) and the Anhui Provincial Natural Science Foundation (Grant No. 2108085MA25).

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摘要： High-performance intelligent protective materials are vital for nuclear energy systems exposed to extreme irradiation. Among them, tungsten-based alloys demonstrate exceptional potential owing to their superior irradiation resistance. Recent experimental studies have demonstrated that W-TaCr-V alloys exhibit excellent irradiation resistance under helium (He) ion irradiation. However, the underlying mechanisms, especially the migration behavior of He atoms, remain unclear. In this work, the influences of uniaxial tensile and compressive strain on He migration in W-Ta-Cr-V complex alloys have been systematically studied through first-principles calculations. Our results demonstrate that He atoms preferentially occupy the tetrahedral interstitial sites, with interstitial formation energies significantly reduced compared to pure W. The introduction of Ta, Cr, and V alloying elements markedly increases the He migration barriers, effectively suppressing He diffusion. Compressive strain increases the migration barriers, inhibiting He bubbles nucleation and growth, while tensile strain decreases the barriers, facilitating bubble formation. Compared to pure W, the W-Ta-Cr-V alloys exhibit both lower He interstitial formation energies and higher migration barriers, with further enhancement under compressive strain. Specifically, compressive strain of 6% increases the He migration barrier of the W-Ta-Cr-V alloy by 0.166 eV, which further widens the difference relative to pure W. These findings provide a theoretical explanation for the superior irradiation resistance of tungsten-based alloys observed experimentally and promote the understanding of irradiation damage in these alloys under strain.

关键词: He bubbles, migration barriers, tensile/compressive strain, W-Ta-Cr-V alloys, first-principles calculations

Abstract: High-performance intelligent protective materials are vital for nuclear energy systems exposed to extreme irradiation. Among them, tungsten-based alloys demonstrate exceptional potential owing to their superior irradiation resistance. Recent experimental studies have demonstrated that W-TaCr-V alloys exhibit excellent irradiation resistance under helium (He) ion irradiation. However, the underlying mechanisms, especially the migration behavior of He atoms, remain unclear. In this work, the influences of uniaxial tensile and compressive strain on He migration in W-Ta-Cr-V complex alloys have been systematically studied through first-principles calculations. Our results demonstrate that He atoms preferentially occupy the tetrahedral interstitial sites, with interstitial formation energies significantly reduced compared to pure W. The introduction of Ta, Cr, and V alloying elements markedly increases the He migration barriers, effectively suppressing He diffusion. Compressive strain increases the migration barriers, inhibiting He bubbles nucleation and growth, while tensile strain decreases the barriers, facilitating bubble formation. Compared to pure W, the W-Ta-Cr-V alloys exhibit both lower He interstitial formation energies and higher migration barriers, with further enhancement under compressive strain. Specifically, compressive strain of 6% increases the He migration barrier of the W-Ta-Cr-V alloy by 0.166 eV, which further widens the difference relative to pure W. These findings provide a theoretical explanation for the superior irradiation resistance of tungsten-based alloys observed experimentally and promote the understanding of irradiation damage in these alloys under strain.

Key words: He bubbles, migration barriers, tensile/compressive strain, W-Ta-Cr-V alloys, first-principles calculations

中图分类号:  (Defects and impurities in crystals; microstructure)

  • 61.72.-y
66.30.-h (Diffusion in solids) 62.20.-x (Mechanical properties of solids) 61.66.Dk (Alloys ) 71.15.-m (Methods of electronic structure calculations)