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Ab initio study of helium in titanium beryllides

Bachurin, Dmitry V. 1; Stihl, Christopher 1; Vladimirov, Pavel V. ORCID iD icon 1
1 Institut für Angewandte Materialien – Angewandte Werkstoffphysik (IAM-AWP), Karlsruher Institut für Technologie (KIT)

Abstract (englisch):

Be12Ti compound is proposed as a neutron multiplier for tritium-breeding blankets in the demonstration fusion reactor DEMO. Recent experimental studies suggested that Be12Ti could contain additions of other phases such as Be2Ti and Be17Ti2. In light of these findings, investigation of helium behavior and its binding with vacancy traps in the crystal lattices of these phases is crucial. The paper employs ab initio methods to calculate the helium binding energy with various monovacancy types, as well as the helium solution energies at interstitial sites. The solution energy of helium in all non-equivalent interstitial sites of the titanium beryllides is at least 0.6 eV lower than that for pure beryllium. In the titanium beryllides, helium exhibits stronger binding with the titanium vacancy than with the beryllium vacancy. The binding energy of helium to a vacancy in both Be12Ti and Be17Ti2 is almost the same as in pure beryllium, except for Be2Ti, which has a lower binding energy. When helium is in the vicinity of a vacancy, it causes the displacement of adjacent beryllium atom into the initial vacancy, while helium substitutes the displaced beryllium atom. ... mehr

Zugehörige Institution(en) am KIT Institut für Angewandte Materialien – Angewandte Werkstoffphysik (IAM-AWP)
Publikationstyp Forschungsbericht/Preprint
Publikationsjahr 2025
Sprache Englisch
Identifikator KITopen-ID: 1000178522
HGF-Programm 31.13.04 (POF IV, LK 01) In Vessel Components
Verlag Karlsruher Institut für Technologie (KIT)
Umfang 20 S.
Projektinformation EUROfusion (EU, EU 9. RP, 101052200)
Schlagwörter ab initio calculations; titanium beryllides; helium; vacancy; binding energy

Volltext §
DOI: 10.5445/IR/1000178522
Veröffentlicht am 28.01.2025
Seitenaufrufe: 19
seit 28.01.2025
Downloads: 9
seit 29.01.2025
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