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dc.contributor.authorKvashin, Nikolai
dc.contributor.authorAnento Moreno, Napoleón
dc.contributor.authorTerentyev, Dimitry
dc.contributor.authorSerra Tort, Ana María
dc.contributor.otherUniversitat Politècnica de Catalunya. Doctorat en Física Computacional i Aplicada
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Civil i Ambiental
dc.date.accessioned2021-12-16T15:22:56Z
dc.date.available2023-12-04T01:25:25Z
dc.date.issued2022-02
dc.identifier.citationKvashin, N. [et al.]. {111} tilt grain boundaries as barriers for slip transfer in bcc Fe. "Computational materials science", Febrer 2022, vol. 203, p. 111044:1-111044:9.
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/2117/358698
dc.description.abstractWe have studied the interaction of an individual dislocation and a pile-up of dislocations with {111} tilt grain boundary in iron by means of atomistic simulations. The {111} tilt grain boundary, under externally applied stress, can change orientation by forming steps of three plane high thanks to shuffling of two atoms per Coincident Site Lattice (CSL) unit cell. When an individual crystal dislocation interacts with the GB, there is no transmission of the dislocation. Instead, we observe the formation of the same steps as found under the application of external stress. Depending on the orientation of the glide plane of the dislocation, two situations may occur. (i) If the glide plane perpendicular to the GB, the GB transforms into a stepped segment and a {112} twin boundary. (ii) For the other glide planes, the dislocation is absorbed by the GB and form a facet along the glide plane. Up on the interaction with a pile-up of dislocations, the stress concentration accumulated in the interaction region enhances the same reaction process, i.e. in (i) there is a penetration of one grain into the other with the dislocation in the tip of the intrusion bounded by the symmetric (112) and asymmetric stepped segment respectively. In (ii), the second dislocation is absorbed increasing the length of the facet. Based on the obtained results, one can conclude that {111} GB acts as a strong obstacle for gliding dislocations, does not allow a direct dislocation transmission, which makes a contrast with other types of {110} GBs (e.g. (112) and (332)).
dc.description.sponsorshipThe scientific advice of A. Bakaev in the course of the realization of the present work is gratefully acknowledged. This work was supported by the Euratom research and training programme 2014–2018 under grant agreement No 755039 (Project M4F). This work also contributes to the Joint Program on Nuclear Materials (JPNM) of the European Energy Research Alliance (EERA). This work is partially sponsored by Belgium FOD fusion grant.
dc.language.isoeng
dc.rights© 2021. Elsevier
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectÀrees temàtiques de la UPC::Enginyeria dels materials::Metal·lúrgia
dc.subject.lcshGrain boundaries
dc.subject.otherGrain boundary strengthening
dc.subject.otherDefect interaction
dc.subject.otherDislocation pile-ups
dc.subject.otherDislocation interactions
dc.subject.otherMolecular dynamics
dc.title{111} tilt grain boundaries as barriers for slip transfer in bcc Fe
dc.typeArticle
dc.subject.lemacFerro -- Microestructura
dc.identifier.doi10.1016/j.commatsci.2021.111044
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/abs/pii/S0927025621007266
dc.rights.accessOpen Access
local.identifier.drac32362983
dc.description.versionPostprint (author's final draft)
dc.relation.projectidinfo:eu-repo/grantAgreement/EC/H2020/755039/EU/MULTISCALE MODELLING FOR FUSION AND FISSION MATERIALS/M4F
local.citation.authorKvashin, N.; Anento, N.; Terentyev, D.; Serra, A.
local.citation.publicationNameComputational materials science
local.citation.volume203
local.citation.startingPage111044:1
local.citation.endingPage111044:9


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