First-Principles Calculations to Investigate the Influence of Irradiation Defects on the Swelling Behavior of Fe-13Cr Alloys

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 re...

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Bibliographic Details
Published in:Materials 2022-02, Vol.15 (3), p.1267
Main Authors: Hu, Yi-Yu, Xie, Yao-Ping, Wu, Lu, Qin, Jian-Tao, Pan, Rong-Jian, Yao, Mei-Yi
Format: Article
Language:English
Subjects:
Alloys
Crystal defects
Diffusion barriers
Diffusion rate
Energy
First principles
Grain boundaries
Investigations
Iron chromium alloys
Irradiation
Lattice vacancies
Materials selection
Nuclear fuels
Point defects
Resistance factors
Swelling
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Summary: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.
ISSN:1996-1944
1996-1944
DOI:10.3390/ma15031267