A detailed physical analysis on the interaction between transition elements (3d, 4d and 5d) and point defects in molybdenum for nuclear material application

We have systematically carried out first-principles simulations to predict the interaction of point defect (PD) with transition element (TE, 3d, 4d and 5d) in molybdenum (Mo). We find that some TEs cannot tend to stay together, while some TEs can easily gather to form the small TE complexes. The int...

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Bibliographic Details
Published in:Journal of nuclear materials 2019-12, Vol.527, p.151805, Article 151805
Main Authors: Yang, Kun Jie, Liu, Yue-Lin, Liu, Zhong-Li, Yao, Qinglong, Shao, Peng, Zhang, Xu, Han, Quan-Fu, Ma, Yuming
Format: Article
Language:English
Subjects:
Binding energy
Computer simulation
Diffusivity
Electronegativity
First principles
First-principles simulations
Iron
Molybdenum
Molybdenum alloy
Physical analysis
Point defect
Point defects
Thermodynamics
Transition elements
Vacancies
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Summary:We have systematically carried out first-principles simulations to predict the interaction of point defect (PD) with transition element (TE, 3d, 4d and 5d) in molybdenum (Mo). We find that some TEs cannot tend to stay together, while some TEs can easily gather to form the small TE complexes. The interaction of TE with vacancy is only localized and limited to within the second nearest neighbor distance. Meanwhile, the TE-vacancy interaction presents an attraction in most cases and can be interpreted according to the electronic effect. The self-diffusivity of Mo and the diffusivity of TE (Ru/Fe as an example) are computed using Le Claire model and transition state theory for the vacancy-mediation diffusion mechanism. The diffusivities of Fe and Ru are, respectively, higher and lower than the self-diffusivity of Mo. Finally, we give the detailed discussions of the atomic-size and the Pauling electronegativity of TE atom. There is no clear relationship between the atomic-size and the binding energy, whereas an obvious positively linear-like relationship with respect to the TE-vacancy binding energy with the electronegative value of TE atom. The current study provides the more detailed physical discussions on the interactions between TEs and PDs in Mo and could help us design future Mo-based material with regard to the choice of alloy composition.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2019.151805