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Grain boundary influence on the mechanical response to tensile loading for nanosized Cu beams modelled by MD simulations

Melin, Solveig LU ; Hansson, Per LU and Ahadi, Aylin LU (2020) 9th International Conference on Materials Structure and Micromechanics of Fracture, MSFM 2019 In Procedia Structural Integrity 23. p.137-142
Abstract
The influence of grain boundaries on the mechanical properties of poly-crystalline metals is well known. Here we investigate the influence from a centrally placed grain boundary in nano-sized beams of Cu subjected to tensile loading. The crystallographic orientations in the grains are [100], [110] and [111]. The investigation is performed by means of molecular dynamic simulations employing the molecular dynamics free-ware LAMMPS. The Influence of the grain boundary was found to be substantial as compared to equally sized single grain beams. The grain boundary forced earlier plastic initiation and earlier ruptures in all cases. Further, one of the grains showed to be preferred as regards dislocation generation and slip. Also a clear... (More)
The influence of grain boundaries on the mechanical properties of poly-crystalline metals is well known. Here we investigate the influence from a centrally placed grain boundary in nano-sized beams of Cu subjected to tensile loading. The crystallographic orientations in the grains are [100], [110] and [111]. The investigation is performed by means of molecular dynamic simulations employing the molecular dynamics free-ware LAMMPS. The Influence of the grain boundary was found to be substantial as compared to equally sized single grain beams. The grain boundary forced earlier plastic initiation and earlier ruptures in all cases. Further, one of the grains showed to be preferred as regards dislocation generation and slip. Also a clear correlation between dislocation density and variations in the axial stress – axial strain curve was found. (Less)
Abstract (Swedish)
The influence of grain boundaries on the mechanical properties of poly-crystalline metals is well known. Here we investigate the influence from a centrally placed grain boundary in nano-sized beams of Cu subjected to tensile loading. The crystallographic orientations in the grains are [100], [110] and [111]. The investigation is performed by means of molecular dynamic simulations employing the molecular dynamics free-ware LAMMPS. The Influence of the grain boundary was found to be substantial as compared to equally sized single grain beams. The grain boundary forced earlier plastic initiation and earlier ruptures in all cases. Further, one of the grains showed to be preferred as regards dislocation generation and slip. Also a clear... (More)
The influence of grain boundaries on the mechanical properties of poly-crystalline metals is well known. Here we investigate the influence from a centrally placed grain boundary in nano-sized beams of Cu subjected to tensile loading. The crystallographic orientations in the grains are [100], [110] and [111]. The investigation is performed by means of molecular dynamic simulations employing the molecular dynamics free-ware LAMMPS. The Influence of the grain boundary was found to be substantial as compared to equally sized single grain beams. The grain boundary forced earlier plastic initiation and earlier ruptures in all cases. Further, one of the grains showed to be preferred as regards dislocation generation and slip. Also a clear correlation between dislocation density and variations in the axial stress – axial strain curve was found. (Less)
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Grain boundary, single-crystal Cu, Dislocation generation, tensile nano-beams, Molecular dynamics simulations
in
Procedia Structural Integrity
volume
23
pages
6 pages
publisher
Elsevier
conference name
9th International Conference on Materials Structure and Micromechanics of Fracture, MSFM 2019
conference location
Brno, Czech Republic
conference dates
2019-06-26 - 2019-06-28
external identifiers
  • scopus:85079419810
ISSN
2452-3216
DOI
10.1016/j.prostr.2020.01.076
language
English
LU publication?
yes
id
dc2d7388-4dc8-419a-afb4-ca48a0091625
date added to LUP
2020-01-24 11:57:18
date last changed
2022-04-18 20:05:13
@article{dc2d7388-4dc8-419a-afb4-ca48a0091625,
  abstract     = {{The influence of grain boundaries on the mechanical properties of poly-crystalline metals is well known. Here we investigate the influence from a centrally placed grain boundary in nano-sized beams of Cu subjected to tensile loading. The crystallographic orientations in the grains are [100], [110] and [111]. The investigation is performed by means of molecular dynamic simulations employing the molecular dynamics free-ware LAMMPS. The Influence of the grain boundary was found to be substantial as compared to equally sized single grain beams. The grain boundary forced earlier plastic initiation and earlier ruptures in all cases. Further, one of the grains showed to be preferred as regards dislocation generation and slip. Also a clear correlation between dislocation density and variations in the axial stress – axial strain curve was found.}},
  author       = {{Melin, Solveig and Hansson, Per and Ahadi, Aylin}},
  issn         = {{2452-3216}},
  keywords     = {{Grain boundary; single-crystal Cu; Dislocation generation; tensile nano-beams; Molecular dynamics simulations}},
  language     = {{eng}},
  pages        = {{137--142}},
  publisher    = {{Elsevier}},
  series       = {{Procedia Structural Integrity}},
  title        = {{Grain boundary influence on the mechanical response to tensile loading for nanosized Cu beams modelled by MD simulations}},
  url          = {{http://dx.doi.org/10.1016/j.prostr.2020.01.076}},
  doi          = {{10.1016/j.prostr.2020.01.076}},
  volume       = {{23}},
  year         = {{2020}},
}