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Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size

Schäfer, Jonathan and Stukowski, Alexander and Albe, Karsten (2011):
Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size.
In: Acta Mater., Elsevier Science Publishing Company, pp. 2957-2968, 59, (8), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...],
[Article]

Abstract

Plastic deformation of nanocrystalline Pd-Au is studied by means of atomic-scale computer simulations. The distribution of solutes is equilibrated in model structures of different grain sizes and compositions using a combination of Monte Carlo and molecular dynamics methods. The resulting samples are deformed under uniaxial load. The role of grain boundary solute segregation is analyzed in detail by comparing chemically and structurally relaxed samples with model structures that were only structurally relaxed or reloaded. By analyzing dislocation activity, site occupancy, atomic free volume in the grain boundaries, stacking and twin fault densities, we make a connection between composition-dependent properties of the miscible alloy and the observed stress strain behavior. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Item Type: Article
Erschienen: 2011
Creators: Schäfer, Jonathan and Stukowski, Alexander and Albe, Karsten
Title: Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size
Language: English
Abstract:

Plastic deformation of nanocrystalline Pd-Au is studied by means of atomic-scale computer simulations. The distribution of solutes is equilibrated in model structures of different grain sizes and compositions using a combination of Monte Carlo and molecular dynamics methods. The resulting samples are deformed under uniaxial load. The role of grain boundary solute segregation is analyzed in detail by comparing chemically and structurally relaxed samples with model structures that were only structurally relaxed or reloaded. By analyzing dislocation activity, site occupancy, atomic free volume in the grain boundaries, stacking and twin fault densities, we make a connection between composition-dependent properties of the miscible alloy and the observed stress strain behavior. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Journal or Publication Title: Acta Mater.
Volume: 59
Number: 8
Publisher: Elsevier Science Publishing Company
Uncontrolled Keywords: Nanocrystalline materials, Grain boundary structure, Grain boundary segregation, Plastic deformation, Molecular dynamics
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 22 Feb 2012 10:57
Official URL: http://www.sciencedirect.com/science/article/pii/S1359645411...
Identification Number: doi:10.1016/j.actamat.2011.01.036
Related URLs:
Funders: The authors acknowledge the financial support of the Deutsche Forschungsgemeinschaft (FOR714) and the grants of computer time from Forschungszentrum Jülich and bw-grid, member of the German D-Grid initiative.
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