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On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip

Schäfer, Jonathan and Stukowski, Alexander and Albe, Karsten (2013):
On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip.
In: Journal of Applied Physics, AIP Publishing LLC, p. 143501, 114, (14), ISSN 00218979,
[Online-Edition: http://dx.doi.org/10.1063/1.4821763],
[Article]

Abstract

Hybrid molecular dynamics and Monte-Carlo simulations on the deformation behavior of nanocrystalline Pd–Au are presented. A semi-grandcanonical Monte-Carlo scheme is employed during straining to allow for local relaxation by chemical equilibration and to effectively shortcut diffusional processes. Altering the balance between an imposed straining and local relaxation reveals a strong correlation of the irreversible plastic deformation and the frequency of local relaxation. Using a novel method to quantify the amount of crystal slip strain from atomistic data, it is demonstrated how plastic deformation carried by dislocations changes as a function of the local relaxation. The results indicate that conventional molecular dynamics simulations overestimate the contributions of dislocation slip to the overall plastic deformation of nanocrystalline samples.

Item Type: Article
Erschienen: 2013
Creators: Schäfer, Jonathan and Stukowski, Alexander and Albe, Karsten
Title: On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip
Language: English
Abstract:

Hybrid molecular dynamics and Monte-Carlo simulations on the deformation behavior of nanocrystalline Pd–Au are presented. A semi-grandcanonical Monte-Carlo scheme is employed during straining to allow for local relaxation by chemical equilibration and to effectively shortcut diffusional processes. Altering the balance between an imposed straining and local relaxation reveals a strong correlation of the irreversible plastic deformation and the frequency of local relaxation. Using a novel method to quantify the amount of crystal slip strain from atomistic data, it is demonstrated how plastic deformation carried by dislocations changes as a function of the local relaxation. The results indicate that conventional molecular dynamics simulations overestimate the contributions of dislocation slip to the overall plastic deformation of nanocrystalline samples.

Journal or Publication Title: Journal of Applied Physics
Volume: 114
Number: 14
Publisher: AIP Publishing LLC
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 19 Mar 2014 09:24
Official URL: http://dx.doi.org/10.1063/1.4821763
Identification Number: doi:10.1063/1.4821763
Funders: The authors acknowledge the financial support of the Deutsche Forschungsgemeinschaft (FOR714).
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