dc.contributor.author Bombac, David en dc.contributor.author Katzarov, IH en dc.contributor.author Pashov, DL en dc.contributor.author Paxton, AT en dc.date.accessioned 2017-04-26T08:37:34Z dc.date.available 2017-04-26T08:37:34Z dc.identifier.issn 0267-0836 dc.identifier.uri https://www.repository.cam.ac.uk/handle/1810/263816 dc.description.abstract Hydrogen 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.sponsorship We 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.language eng en dc.language.iso en en dc.publisher Taylor & Francis dc.rights Attribution 4.0 International en dc.rights Attribution 4.0 International en dc.rights Attribution 4.0 International en dc.rights.uri http://creativecommons.org/licenses/by/4.0/ en dc.rights.uri http://creativecommons.org/licenses/by/4.0/ en dc.rights.uri http://creativecommons.org/licenses/by/4.0/ en dc.subject simulation en dc.subject kinetic Monte Carlo en dc.subject hydrogen en dc.subject diffusion en dc.subject trapping en dc.subject local equilibrium en dc.title Theoretical evaluation of the role of crystal defects on local equilibrium and effective diffusivity of hydrogen in iron en dc.type Article prism.publicationName Materials Science and Technology en dc.identifier.doi 10.17863/CAM.9189 dcterms.dateAccepted 2017-02-01 en rioxxterms.versionofrecord 10.1080/02670836.2017.1310417 en rioxxterms.version VoR en rioxxterms.licenseref.uri http://creativecommons.org/licenses/by/4.0/ en rioxxterms.licenseref.startdate 2017-02-01 en dc.contributor.orcid Bombac, David [0000-0001-6009-3219] dc.identifier.eissn 1743-2847 rioxxterms.type Journal Article/Review en pubs.funder-project-id EPSRC (VIA UNIVERSITY OF OXFORD) (EP/L014742/1) cam.issuedOnline 2017-04-07 en cam.orpheus.success Thu Jan 30 12:53:59 GMT 2020 - The item has an open VoR version. * rioxxterms.freetoread.startdate 2100-01-01
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