The structure evolution of titanium–vacancy complex in a vanadium-based alloy

Under irradiation conditions, excess point defects interact strongly with the solute atoms in fusion reactor materials. The solutes can bind with point defects and form clusters such as solute–vacancy complexes. The evolution of these complexes at long timescale significantly influences the mechanic...

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Bibliographic Details
Published in:Journal of materials science 2021-02, Vol.56 (6), p.4433-4445
Main Authors: Li, Xiao-Tong, Tang, Xiao-Zhi, Guo, Ya-Fang
Format: Article
Language:English
Subjects:
Alloys
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Crystal defects
Crystallography and Scattering Methods
Evolution
Grain boundaries
Materials Science
Mechanical properties
Metals & Corrosion
Nuclear reactors
Point defects
Polymer Sciences
Radiation damage
Reactor materials
Solid Mechanics
Titanium
Vacancies
Vanadium base alloys
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Summary:Under irradiation conditions, excess point defects interact strongly with the solute atoms in fusion reactor materials. The solutes can bind with point defects and form clusters such as solute–vacancy complexes. The evolution of these complexes at long timescale significantly influences the mechanical properties of the irradiated materials. In this study, we mainly use climbing image nudged elastic band method to investigate the evolution and migration of titanium–vacancy complexes in a vanadium-based alloy. The transition pathways associated with atomic trajectories of complex evolution in bulk and in grain boundary vicinity are calculated. Results show that both basin energies and transition barriers are affected when a complex is in grain boundary vicinity. The evolution is revealed to be driven by multiple titanium–vacancy interactions synergistically. The migration is supposed to be induced by two mechanisms: the vacancy reorientation jumps and complex dissociation–reformation which are both based on titanium–vacancy interactions. This research contributes to the understanding of solute diffusion and early-stage radiation defects in vanadium-based alloys.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-020-05517-2