Back to Search
Start Over
Aggregation of retained helium and hydrogen in titanium beryllide Be 12 Ti: a first-principles study.
- Source :
-
RSC advances [RSC Adv] 2021 Oct 27; Vol. 11 (55), pp. 34860-34869. Date of Electronic Publication: 2021 Oct 27 (Print Publication: 2021). - Publication Year :
- 2021
-
Abstract
- Titanium beryllide, Be <subscript>12</subscript> Ti, has been proposed as a prospective neutron multiplier in fusion reactors. First-principles calculations have been performed to investigate the nucleation mechanism of a He bubble in bulk Be <subscript>12</subscript> Ti. Meanwhile, the influence of the presence of H atoms on the nucleation of the He bubble, i.e. , the synergistic effect of He and H atoms, has also been investigated. It has been found that the He bubble will initially nucleate around a monovacancy (V <subscript>Be2</subscript> ). When more He atoms have been implanted, two newly induced vacancies (V <subscript>Be1</subscript> and V <subscript>Be3</subscript> ) could be successively observed. The nucleation of the He bubble will occur around the divacancy of V <subscript>Be2</subscript> V <subscript>Be1</subscript> and the trivacancy of V <subscript>Be2</subscript> V <subscript>Be1</subscript> V <subscript>Be3</subscript> . Dumbbell structures in the He bubble evolve with the number of implanted He atoms and finally disappear. The presence of H atoms will significantly influence the nucleation of the He bubble. It is interesting that some tetrahedral and octahedral structures have also been observed. The maximal number of H atoms trapped by a He bubble has been obtained. These phenomena could be further explained by the continuous shrinking of the isosurface of charge density. The present results provide a microscopic physical foundation to understand the mechanism of He and H atoms retention in neutron multiplier materials. This investigation could be helpful for the design and fabrication of more promising beryllides which could withstand a severe external environment.<br />Competing Interests: There are no conflicts to declare.<br /> (This journal is © The Royal Society of Chemistry.)
Details
- Language :
- English
- ISSN :
- 2046-2069
- Volume :
- 11
- Issue :
- 55
- Database :
- MEDLINE
- Journal :
- RSC advances
- Publication Type :
- Academic Journal
- Accession number :
- 35494727
- Full Text :
- https://doi.org/10.1039/d1ra07023a