Effect of a Long-Range Dislocation Pileup on the Atomic-Scale Hydrogen Diffusion near a Grain Boundary in Plastically Deformed bcc Iron

dc.contributor.author Peng, Yipeng
dc.contributor.author Ji, Rigelesaiyin
dc.contributor.author Phan, Thanh
dc.contributor.author Chen, Xiang
dc.contributor.author Zhang, Ning
dc.contributor.author Xu, Shuozhi
dc.contributor.author Bastawros, Ashraf
dc.contributor.author Xiong, Liming
dc.contributor.department Aerospace Engineering
dc.date.accessioned 2023-10-12T19:53:01Z
dc.date.available 2023-10-12T19:53:01Z
dc.date.issued 2023-08-17
dc.description.abstract In this paper, we present concurrent atomistic-continuum (CAC) simulations of the hydrogen (H) diffusion along a grain boundary (GB), nearby which a large population of dislocations are piled up, in a plastically deformed bi-crystalline bcc iron sample. With the microscale dislocation slip and the atomic structure evolution at the GB being simultaneously retained, our main findings are: (i) the accumulation of tens of dislocations near the H-charged GB can induce a local internal stress as high as 3 GPa; (ii) the more dislocations piled up at the GB, the slower the H diffusion ahead of the slip–GB intersection; and (iii) H atoms diffuse fast behind the pileup tip, get trapped within the GB, and diffuse slowly ahead of the pileup tip. The CAC simulation-predicted local H diffusivity, 𝐷pileup−tip, and local stresses, 𝜎, are correlated with each other. We then consolidate such correlations into a mechanics model by considering the dislocation pileup as an Eshelby inclusion. These findings will provide researchers with opportunities to: (a) characterize the interplay between plasticity, H diffusion, and crack initiation underlying H-induced cracking (HIC); (b) develop mechanism-based constitutive rules to be used in diffusion–plasticity coupling models for understanding the interplay between mechanical and mass transport in materials at the continuum level; and (c) connect the atomistic deformation physics of polycrystalline materials with their performance in aqueous environments, which is currently difficult to achieve in experiments.
dc.description.comments This article is published as Peng, Yipeng, Rigelesaiyin Ji, Thanh Phan, Xiang Chen, Ning Zhang, Shuozhi Xu, Ashraf Bastawros, and Liming Xiong. 2023. "Effect of a Long-Range Dislocation Pileup on the Atomic-Scale Hydrogen Diffusion near a Grain Boundary in Plastically Deformed bcc Iron" Crystals 13, no. 8: 1270. https://doi.org/10.3390/cryst13081270. © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/Qr9m2mLr
dc.language.iso en
dc.publisher MDPI
dc.source.uri https://doi.org/10.3390/cryst13081270 *
dc.subject.disciplines DegreeDisciplines::Engineering::Aerospace Engineering
dc.subject.keywords dislocation plasticity
dc.subject.keywords hydrogen embrittlement
dc.subject.keywords atomistic and multiscale simulations
dc.subject.keywords local stresses
dc.subject.keywords grain boundary
dc.title Effect of a Long-Range Dislocation Pileup on the Atomic-Scale Hydrogen Diffusion near a Grain Boundary in Plastically Deformed bcc Iron
dc.type Article
dspace.entity.type Publication
relation.isAuthorOfPublication 5dc5d008-4c85-41c9-b47c-7c55b44ca802
relation.isAuthorOfPublication 19ad205a-f06f-45c3-a6bf-79d9d1d97a68
relation.isOrgUnitOfPublication 047b23ca-7bd7-4194-b084-c4181d33d95d
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