First-Principles Calculations to Investigate the Influence of Irradiation Defects on the Swelling Behavior of Fe-13Cr Alloys
| Autor: | Yi-Yu Hu, Yao-Ping Xie, Lu Wu, Jian-Tao Qin, Rong-Jian Pan, Mei-Yi Yao |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
ferritic/martensitic steels
Technology Microscopy QC120-168.85 diffusion QH201-278.5 Engineering (General). Civil engineering (General) irradiation defects TK1-9971 swelling Descriptive and experimental mechanics first-principles calculations General Materials Science Electrical engineering. Electronics. Nuclear engineering TA1-2040 |
| Zdroj: | Materials, Vol 15, Iss 1267, p 1267 (2022) Materials; Volume 15; Issue 3; Pages: 1267 |
| ISSN: | 1996-1944 |
| Popis: | Ferritic/martensitic (F/M) steels whose matrix is Fe-Cr are important candidate materials for fuel cladding of fast reactors, and they have excellent irradiation-swelling resistance. However, the mechanism of irradiation-swelling of F/M steels is still unclear. We use a first-principles method to reveal the influence of irradiation defects, i.e., Frenkel pair including atomic vacancy and self-interstitial atom, on the change of lattice volume of Fe-13Cr lattice. It is found that vacancy causes lattice contraction, while a self-interstitial atom causes lattice expansion. The overall effect of a Frenkel pair on the change of lattice volume is lattice expansion, leading to swelling of the alloy. Furthermore, the diffusion properties of point defects in Fe-13Cr are investigated. Based on the diffusion barriers of the vacancies and interstitial atoms, we find that the defects in Fe-13Cr drain out to surfaces/grain boundaries more efficiently than those in pure α-Fe do. Therefore, the faster diffusion of defects in Fe-13Cr is one of important factors for good swelling resistance of Fe-13Cr compared to pure α-Fe. |
| Databáze: | OpenAIRE |
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