The helium-vacancy complexes and helium bubbles formation mechanism in chromium: a comprehensive first-principle study
Source abstract
Abstract
Synergistic interaction between the helium (He) atom and vacancy (Vac) in chromium (Cr) coatings plays an important role in the evolution of radiation-induced microstructures and He bubbles. First-principle calculations were utilized to investigate the contributions of Vac–Vac He–He and Hen-Vacm interactions (n = 1 ~ 10, m = 0 ~ 3) to electronic structures and energetics in Cr superlattice. It is found that the vacancy formation energy was dramatically decreased by the He dispersing distribution. The mono-vac (Vac1) was preferred to be occupied by one He atom, while the vacancy clusters can be formed by the most stable bi-vac (Vac2) and tri-vac (Vac3). Two He atoms with the second nearest-neighbor (T0–T2) structure at equilibrium distances of 1.60 Å was the most stable configuration of the He–He pair. Moreover, when the Vac1 accommodated 10 He atoms, the improved vacancy volume and lattice distortion may induce to capture more He atoms in the Vac1, and the He bubble was produced. The present research results provide the physical essence of vacancy aggregation and a theoretical foundation of the vacancy trapping mechanism for He atoms in Cr, which is extremely important for the nucleation and growth mechanism of He bubbles in Cr.
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Research context
OpenAlex topics: Fusion materials and technologies · Nuclear Materials and Properties · Advanced materials and composites
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