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dc.contributor.authorBombac, Daviden
dc.contributor.authorKatzarov, IHen
dc.contributor.authorPashov, DLen
dc.contributor.authorPaxton, ATen
dc.date.accessioned2017-04-26T08:37:34Z
dc.date.available2017-04-26T08:37:34Z
dc.identifier.issn0267-0836
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/263816
dc.description.abstractHydrogen diffusion and trapping in ferrite is evaluated by quantum mechanically informed kinetic Monte Carlo simulations in defective microstructures. We find that the lattice diffusivity is attenuated by two to four orders of magnitude due to the presence of dislocations. We also find that pipe diffusivity is vanishingly small along screw dislocations and demonstrate that dislocations do not provide fast diffusion pathways for hydrogen as is sometimes supposed. We make contact between our simulations and the predictions of Oriani's theory of ‘effective diffusivity’, and find that local equilibrium is maintained between lattice and trap sites. We also find that the predicted effective diffusivity is in agreement with our simulated results in cases where the distribution of traps is $\textit{spatially homogeneous}$; in the trapping of hydrogen by dislocations where this condition is not met, the Oriani effective diffusivity is in agreement with the simulations to within a factor of two.
dc.description.sponsorshipWe are grateful to the European Commission for Funding under the Seventh Framework Programme, Grant No. 263335, MultiHy (multiscale modelling of hydrogen embrittlement in crystalline materials) and Engineering and Physical Sciences Research Council under the HEmS programme grant EP/L014742.
dc.languageengen
dc.language.isoenen
dc.publisherTaylor & Francis
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectsimulationen
dc.subjectkinetic Monte Carloen
dc.subjecthydrogenen
dc.subjectdiffusionen
dc.subjecttrappingen
dc.subjectlocal equilibriumen
dc.titleTheoretical evaluation of the role of crystal defects on local equilibrium and effective diffusivity of hydrogen in ironen
dc.typeArticle
prism.publicationNameMaterials Science and Technologyen
dc.identifier.doi10.17863/CAM.9189
dcterms.dateAccepted2017-02-01en
rioxxterms.versionofrecord10.1080/02670836.2017.1310417en
rioxxterms.versionVoRen
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/en
rioxxterms.licenseref.startdate2017-02-01en
dc.contributor.orcidBombac, David [0000-0001-6009-3219]
dc.identifier.eissn1743-2847
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (VIA UNIVERSITY OF OXFORD) (EP/L014742/1)
cam.issuedOnline2017-04-07en
cam.orpheus.successThu Jan 30 12:53:59 GMT 2020 - The item has an open VoR version.*
rioxxterms.freetoread.startdate2100-01-01


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International