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

Xu, Shuozhi; Mianroodi, Jaber R.; Hunter, Abigail; Svendsen, Bob; Beyerlein, Irene Jane

doi:10.1016/j.ijplas.2020.102689

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

Journal Article · 02 February 2020 · International Journal of Plasticity

DOI: https://doi.org/10.1016/j.ijplas.2020.102689 · OSTI ID:1601395

Xu, Shuozhi ^[1]; Mianroodi, Jaber R. ^[2];

^[3]; Svendsen, Bob ^[2]; Beyerlein, Irene Jane ^[4]

Univ. of California, Santa Barbara, CA (United States)
Max-Planck-Inst. für Eisenforschung GmbH, Düsseldorf (Germany); RWTH Aachen Univ. (Germany)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of California, Santa Barbara, CA (United States)

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1601395

Report Number(s):: LA-UR--19-21020

Journal Information:: International Journal of Plasticity, Journal Name: International Journal of Plasticity Vol. 129; ISSN 0749-6419

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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

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