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Solubility and vacancy-mediated interdiffusion in the Zr-Nb-Cr system

Abstract : To better understand the microstructural evolution of Cr-coated Zr alloy cladding, we investigate, using density functional theory calculations, the vacancy-mediated diffusion behaviour of Zr and Nb solutes in BCC-Cr as well as Zr and Cr solutes in BCC-Nb. The calculated vacancy formation and migration energies are in good agreement with available literature, as are the self-diffusivities. We show that in BCC-Cr both Nb and Zr are faster diffusers than Cr (vacancy-mediated self-diffusion). It was also found that both Zr and Nb segregate towards vacancy sinks in BCC-Cr at normal reactor operating temperatures, but at elevated temperatures their flux is expected to be in opposite directions. In BCC-Nb, we show that Cr is a slower diffuser than Nb self-diffusion, while Zr is faster; and both Zr and Cr are expected to decorate vacancy sinks in BCC-Nb at all temperatures relevant to reactor operation. A similar behaviour is likely to occur in -Nb phase found in Zr-Nb alloys. The implications of these findings for Cr-coated Zr alloy cladding are discussed.
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Submitted on : Friday, June 17, 2022 - 2:00:08 PM
Last modification on : Saturday, June 18, 2022 - 3:52:53 AM

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Vidur Tuli, Antoine Claisse, Luca Messina, Patrick A. Burr. Solubility and vacancy-mediated interdiffusion in the Zr-Nb-Cr system. Journal of Nuclear Materials, Elsevier, 2021, 548, pp.152867. ⟨10.1016/j.jnucmat.2021.152867⟩. ⟨cea-03697914⟩

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