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Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Engineering. Univ Paris Saclay, CEA, Serv Rech Met Phys, Gif Sur Yvette 91191, France..ORCID iD: 0000-0003-0562-9070
Univ Paris Saclay, CEA, Serv Rech Met Phys, Gif Sur Yvette 91191, France..
Univ Paris Saclay, CEA, Serv Rech Met Phys, Gif Sur Yvette 91191, France..
Univ Paris Saclay, CEA, Serv Rech Met Phys, Gif Sur Yvette 91191, France..
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2020 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 191, p. 166-185Article in journal (Refereed) Published
Abstract [en]

This work investigates solute transport due to self-interstitial defects and radiation induced segregation tendencies in dilute ferritic alloys, by computing the transport coefficients of each system based on ab initio calculations of binding energies, migration rates, as well as formation and migration vibrational entropies. The implementation of the self-consistent mean field method in the KineCluE code allows for the calculation of transport coefficients extended to arbitrary interaction ranges, crystal structures, and diffusion mechanisms. In addition, the code gives access to the diffusion and dissociation rates of small solute-defect clusters - in this case, vacancy-and dumbbell-solute pairs. The results show that the diffusivity of P, Mn, and Cr solute atoms is dominated by the dumbbell mechanism, that of Cu by vacancies, while the two mechanisms might be in competition for Ni and Si, despite the fact that the corresponding mixed dumbbells are not stable. Systematic positive radiation-induced segregation (RIS) at defect sinks is expected for P and Mn solutes due to dumbbell diffusion, and for Si due mainly to vacancy drag. Vacancy drag is also responsible for Cu and Ni enrichment at sinks below 1085 K. The RIS behavior of Cr is the outcome of a fine balance between enrichment due to the dumbbell diffusion mechanism and depletion due to the vacancy one. Therefore, for dilute Cr concentrations global enrichment occurs below 540 K, and depletion above. This threshold temperature grows with solute concentration. The findings are in qualitative agreement with experimental observations of RIS and clustering phenomena, and confirm that solute-defect kinetic coupling plays an important role in the formation of solute clusters in reactor pressure vessel steels and other alloys.

Place, publisher, year, edition, pages
Elsevier, 2020. Vol. 191, p. 166-185
Keywords [en]
Iron alloys, Atomic diffusion, Radiation-induced segregation, Transport coefficients, Density functional theory
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-275606DOI: 10.1016/j.actamat.2020.03.038ISI: 000533619700015Scopus ID: 2-s2.0-85083517689OAI: oai:DiVA.org:kth-275606DiVA, id: diva2:1436704
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QC 20200608

Available from: 2020-06-08 Created: 2020-06-08 Last updated: 2022-06-26Bibliographically approved

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Messina, LucaOlsson, Pär

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