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Title: Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al

Abstract

Many elementary deformation processes in metals involve the motion of dislocations. The planes of glide and specific processes dislocations prefer depend heavily on their atomic core structures. Atomistic simulations are desirable for dislocation modeling but their application to even sub-micron scale problems is in general computationally costly. Accordingly, continuum-based approaches, such as the phase-field microelasticity, phase-field dislocation dynamics (PFDD), generalized Peierls–Nabarro (GPN) models, and the concurrent atomistic–continuum (CAC) method, have attracted increasing attention in the field of dislocation modeling because they well represent both short-range cores interactions and long-range stress fields of dislocations. To better understand their similarities and differences, it is useful to compare these methods in the context of benchmark simulations and predictions. In this paper, we apply the CAC method and different PFDD variants – one of them is equivalent to a GPN model – to simulate an extended (i.e., dissociated) dislocation in Al with initially pure edge or pure screw character in terms of the disregistry. CAC and discrete forms of PFDD are also employed to calculate the Peierls stress. By conducting comprehensive convergence studies, we quantify the dependence of these measures on time/grid resolution and simulation cell size. Several important but often overlooked differences betweenmore » PFDD/GPN variants are clarified. In conclusion, our work sheds light on the advantages and limitations of each method, as well as the path towards enabling them to effectively model complex dislocation processes at larger length scales.« less

Authors:
 [1];  [2]; ORCiD logo [3];  [2];  [4]
  1. Univ. of California, Santa Barbara, CA (United States)
  2. Max-Planck-Inst. für Eisenforschung GmbH, Düsseldorf (Germany); RWTH Aachen Univ. (Germany)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1601395
Alternate Identifier(s):
OSTI ID: 1607582
Report Number(s):
LA-UR-19-21020
Journal ID: ISSN 0749-6419
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
International Journal of Plasticity
Additional Journal Information:
Journal Volume: 129; Journal ID: ISSN 0749-6419
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Continuum modeling; Dislocations; Phase-field method; Concurrent atomistic–continuum method

Citation Formats

Xu, Shuozhi, Mianroodi, Jaber R., Hunter, Abigail, Svendsen, Bob, and Beyerlein, Irene Jane. Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al. United States: N. p., 2020. Web. https://doi.org/10.1016/j.ijplas.2020.102689.
Xu, Shuozhi, Mianroodi, Jaber R., Hunter, Abigail, Svendsen, Bob, & Beyerlein, Irene Jane. Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al. United States. https://doi.org/10.1016/j.ijplas.2020.102689
Xu, Shuozhi, Mianroodi, Jaber R., Hunter, Abigail, Svendsen, Bob, and Beyerlein, Irene Jane. Mon . "Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al". United States. https://doi.org/10.1016/j.ijplas.2020.102689. https://www.osti.gov/servlets/purl/1601395.
@article{osti_1601395,
title = {Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al},
author = {Xu, Shuozhi and Mianroodi, Jaber R. and Hunter, Abigail and Svendsen, Bob and Beyerlein, Irene Jane},
abstractNote = {Many elementary deformation processes in metals involve the motion of dislocations. The planes of glide and specific processes dislocations prefer depend heavily on their atomic core structures. Atomistic simulations are desirable for dislocation modeling but their application to even sub-micron scale problems is in general computationally costly. Accordingly, continuum-based approaches, such as the phase-field microelasticity, phase-field dislocation dynamics (PFDD), generalized Peierls–Nabarro (GPN) models, and the concurrent atomistic–continuum (CAC) method, have attracted increasing attention in the field of dislocation modeling because they well represent both short-range cores interactions and long-range stress fields of dislocations. To better understand their similarities and differences, it is useful to compare these methods in the context of benchmark simulations and predictions. In this paper, we apply the CAC method and different PFDD variants – one of them is equivalent to a GPN model – to simulate an extended (i.e., dissociated) dislocation in Al with initially pure edge or pure screw character in terms of the disregistry. CAC and discrete forms of PFDD are also employed to calculate the Peierls stress. By conducting comprehensive convergence studies, we quantify the dependence of these measures on time/grid resolution and simulation cell size. Several important but often overlooked differences between PFDD/GPN variants are clarified. In conclusion, our work sheds light on the advantages and limitations of each method, as well as the path towards enabling them to effectively model complex dislocation processes at larger length scales.},
doi = {10.1016/j.ijplas.2020.102689},
journal = {International Journal of Plasticity},
number = ,
volume = 129,
place = {United States},
year = {2020},
month = {2}
}

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