Interaction between helium and transition metals in vanadium: A first-principles investigation

• Main Authors: Wang, X. (Author), Wang, Y. (Author), Wei, M. (Author), Zhang, P. (Author), Zou, T. (Author)
• Format: Article
• Language: English
• Published: Elsevier Ltd 2022
• Subjects: Calculations; Clusterings; Defect complex; Effective diffusivities; First principle calculations; First-principles calculations; First-principles investigations; Helium; Solute; Solute elements; Solution element; Synergistic interaction; Tetrahedral sites; Transition metals; Vacancy; Vanadium alloys; Vanadium compounds
• Online Access: View Fulltext in Publisher

 We systemically investigated helium (He) interacting with 27 substitutional solute elements in vanadium by first-principles calculations. The interactions between early three 3d/4d/5d transition solutes and He are attractive while they are repulsive for other solute elements, He still favors tetrahedral sites. We predicted the influence of substitutional solutes on He effective diffusivity, Sc/Ti/Y/La can obviously reduce He diffusivity while other solutes show little effect. Moreover, we studied the synergistic interactions of the defect complex with He, solute and vacancy. The binding of group IIIB/IVB solution elements and vacancy reduce vacancy capturing for He, inhibiting He clustering in vacancies. The presence of He increases the stability of solute–vacancy clusters. The results can help to understand the effect of solute elements on He accumulation and embrittlement in vanadium alloys under irradiation. © 2022 The Author(s)