| Autor: |
Dan Sun, Ruihuan Li, Yaochun Yang, Jianhua Ding, Pengbo Zhang, Jijun Zhao |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
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| Zdroj: |
Nuclear Materials and Energy, Vol 27, Iss , Pp 100956- (2021) |
| Druh dokumentu: |
article |
| ISSN: |
2352-1791 |
| DOI: |
10.1016/j.nme.2021.100956 |
| Popis: |
To understand the role of α-Fe/TaC interface on the clustering behavior of helium (He) atoms inside castable nanostructured alloys under irradiation, we built two models (Ta13C14@Fe215 and {100} 〈110〉 Fe//{100} 〈100〉 TaC interface) and perform systemical ab initio calculations to investigate the energetics of point defects (vacancy, anti-site defect and He), substitutional defect clusters CrFem (1 ≤ m ≤ 4), and Hen (1 ≤ n ≤ 4) clusters, the migration behavior of He atom as well as the effect of Cr atoms and vacancies on the stability of Hen clusters. Vacancy and He at the α-Fe/TaC interface of the Ta13C14@Fe215 are more stable than that in Ta13C14 cluster and Fe matrix. Ta atom at this interface escapes from the lattice site more easily than C atom. In addition, the Cr atoms substituting Fe sites are more stable than Fe vacancies, which reduces the formation energies of Hen clusters in α-Fe/TaC on the Ta13C14@Fe215. Both formation energy and migration energy of He atom in {100} 〈110〉 Fe//{100} 〈100〉 TaC interface are lower than those in bulk TaC and α-Fe. Hence, {100} 〈110〉 Fe//{100} 〈100〉 TaC interface as a sink can trap more helium atoms and vacancies than α-Fe matrix. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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