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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.
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Modeling of microscale internal stresses in additively manufactured stainless steel
Abstract Additively manufactured (AM) metallic materials often comprise as-printed dislocation cells inside grains. These dislocation cells can give rise to substantial microscale internal stresses in both initial undeformed and plastically deformed samples, thereby affecting the mechanical properties of AM metallic materials. Here we develop models of microscale internal stresses in AM stainless steel by focusing on their back stress components. Three sources of microscale back stresses are considered, including the printing and deformation-induced back stresses associated with as-printed dislocation cells as well as the deformation-induced back stresses associated with grain boundaries. We use a three-dimensional discrete dislocation dynamics model to demonstrate the manifestation of printing-induced back stresses. We adopt a dislocation pile-up model to evaluate the deformation-induced back stresses associated with as-printed dislocation cells. The extracted back stress relation from the pile-up model is incorporated into a crystal plasticity model that accounts for the other two sources of back stresses as well. The crystal plasticity finite element simulation results agree with the experimentally measured tension-compression asymmetry and macroscopic back stress, the latter of which represents the effective resultant of microscale back stresses of different origins. Our results provide an in-depth understanding of the origins and evolution of microscale internal stresses in AM metallic materials.
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- PAR ID:
- 10349055
- Date Published:
- Journal Name:
- Modelling and Simulation in Materials Science and Engineering
- ISSN:
- 0965-0393
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1088/1361-651X/ac8698
