An investigation of deformation mechanisms for grain size strengthening using molecular dynamics.
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| Title: | An investigation of deformation mechanisms for grain size strengthening using molecular dynamics. |
|---|---|
| Authors: | Costa, Verenice A.1 (AUTHOR), Kawasaki, Megumi2 (AUTHOR), Branicio, Paulo S.3 (AUTHOR), Langdon, Terence G.4 (AUTHOR), Figueiredo, Roberto B.1 (AUTHOR) figueiredo@demet.ufmg.br |
| Source: | Journal of Materials Science. Jul2026, Vol. 61 Issue 27, p19627-19650. 24p. |
| Subjects: | Grain refinement, Dislocation nucleation, Molecular dynamics, Aluminum crystals, Deformations (Mechanics), Stress concentration |
| Abstract: | Molecular dynamics simulations of compression tests were performed for aluminum considering different polycrystalline systems and different average grain sizes. The simulations spanned a grain size range between 5 and 100 nm and the mean flow stress for each sample was determined. The simulations show there is a transition from grain refinement hardening for grain sizes larger than ~ 20 nm to grain refinement softening for smaller grain sizes. The grain size for the maximum flow stress depends on the testing strain rate. The results allowed an estimation of the grain refinement hardening coefficient, equivalent to the Hall–Petch coefficient, and the results are in good agreement with predictions from the model of conventional grain boundary sliding. The stress state in each atom was tracked and used to calculate the local effective stress distribution. It is shown that stress concentrations up to 5 times the applied external stress can develop near grain boundaries and these high stresses are associated with the homogeneous nucleation of dislocations. These dislocations glide across the grains and are absorbed at the opposite grain boundaries without the formation of any dislocation substructures within the grain interiors. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Materials Science is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 194359339 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: An investigation of deformation mechanisms for grain size strengthening using molecular dynamics. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Costa%2C+Verenice+A%2E%22">Costa, Verenice A.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kawasaki%2C+Megumi%22">Kawasaki, Megumi</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Branicio%2C+Paulo+S%2E%22">Branicio, Paulo S.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Langdon%2C+Terence+G%2E%22">Langdon, Terence G.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Figueiredo%2C+Roberto+B%2E%22">Figueiredo, Roberto B.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> figueiredo@demet.ufmg.br</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Materials+Science%22">Journal of Materials Science</searchLink>. Jul2026, Vol. 61 Issue 27, p19627-19650. 24p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Grain+refinement%22">Grain refinement</searchLink><br /><searchLink fieldCode="DE" term="%22Dislocation+nucleation%22">Dislocation nucleation</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Aluminum+crystals%22">Aluminum crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Deformations+%28Mechanics%29%22">Deformations (Mechanics)</searchLink><br /><searchLink fieldCode="DE" term="%22Stress+concentration%22">Stress concentration</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Molecular dynamics simulations of compression tests were performed for aluminum considering different polycrystalline systems and different average grain sizes. The simulations spanned a grain size range between 5 and 100 nm and the mean flow stress for each sample was determined. The simulations show there is a transition from grain refinement hardening for grain sizes larger than ~ 20 nm to grain refinement softening for smaller grain sizes. The grain size for the maximum flow stress depends on the testing strain rate. The results allowed an estimation of the grain refinement hardening coefficient, equivalent to the Hall–Petch coefficient, and the results are in good agreement with predictions from the model of conventional grain boundary sliding. The stress state in each atom was tracked and used to calculate the local effective stress distribution. It is shown that stress concentrations up to 5 times the applied external stress can develop near grain boundaries and these high stresses are associated with the homogeneous nucleation of dislocations. These dislocations glide across the grains and are absorbed at the opposite grain boundaries without the formation of any dislocation substructures within the grain interiors. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Materials Science is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s10853-026-12878-7 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 24 StartPage: 19627 Subjects: – SubjectFull: Grain refinement Type: general – SubjectFull: Dislocation nucleation Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Aluminum crystals Type: general – SubjectFull: Deformations (Mechanics) Type: general – SubjectFull: Stress concentration Type: general Titles: – TitleFull: An investigation of deformation mechanisms for grain size strengthening using molecular dynamics. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Costa, Verenice A. – PersonEntity: Name: NameFull: Kawasaki, Megumi – PersonEntity: Name: NameFull: Branicio, Paulo S. – PersonEntity: Name: NameFull: Langdon, Terence G. – PersonEntity: Name: NameFull: Figueiredo, Roberto B. IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 07 Text: Jul2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 00222461 Numbering: – Type: volume Value: 61 – Type: issue Value: 27 Titles: – TitleFull: Journal of Materials Science Type: main |
| ResultId | 1 |
