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

• DOI: 10.1016/j.nme.2022.101189
• Publication Date: 2022-04-26T02:36:53Z
• Authors: Pengbo Zhang; Xing Wang; Mingliang Wei; Yichao Wang; Tingting Zou
• Keywords: Embrittlement

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 repulsive for other elements, still favors tetrahedral sites. predicted the influence of on effective diffusivity, Sc/Ti/Y/La can obviously reduce diffusivity show little effect. Moreover, we studied synergistic defect complex He, vacancy. binding group IIIB/IVB solution vacancy capturing inhibiting clustering vacancies. presence increases stability solute–vacancy clusters. results help to understand effect accumulation embrittlement alloys under irradiation.