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Dislocation processes in the deformation of nanocrystalline aluminium by molecular-dynamics simulation

Nature Materials volume 1, pages 45–49 (2002)Cite this article

Abstract

The mechanical behaviour of nanocrystalline materials (that is, polycrystals with a grain size of less than 100 nm) remains controversial. Although it is commonly accepted that the intrinsic deformation behaviour of these materials arises from the interplay between dislocation and grain-boundary processes, little is known about the specific deformation mechanisms. Here we use large-scale molecular-dynamics simulations to elucidate this intricate interplay during room-temperature plastic deformation of model nanocrystalline Al microstructures. We demonstrate that, in contrast to coarse-grained Al, mechanical twinning may play an important role in the deformation behaviour of nanocrystalline Al. Our results illustrate that this type of simulation has now advanced to a level where it provides a powerful new tool for elucidating and quantifying–in a degree of detail not possible experimentally–the atomic-level mechanisms controlling the complex dislocation and grain-boundary processes in heavily deformed materials with a submicrometre grain size.

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Figure 1: Snapshot for a grain diameter of 70 nm at 10.3% plastic strain, revealing two well-known mechanisms for the formation of two distinct types of deformation twins (seen in processes 1–5 and 6, respectively).
Figure 2: Snapshot at 11.9% plastic strain for a grain diameter of 45nm. A variety of processes involving dislocation-dislocation and dislocation-GB interactions has now taken place.
Figure 3: Successive snapshots of the vicinity of the triple junction connecting grains 2, 3 and 4, demonstrating the mechanism by which the new grain A in Fig. 2 was formed.

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Acknowledgements

V.Y.,D.W. and S.R.P.P. are supported by the US Department of Energy, Basic Energy Sciences-Materials Science under contract W-31-109-Eng-38. V.Y. also thanks the DOE/BES Computational Materials Science Network (CMSN) for support. A.K.M. acknowledges support from the National science Foundation-Division of Materials Research. We are grateful for computer time on the Cray-3E at the John-von-Neumann Institut for Computing in Jülich, Germany, and on the Chiba City Linux cluster at Argonne National Laboratory.

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Authors and Affiliations

  1. Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, 60439, Illinois, USA

    Vesselin Yamakov, Dieter Wolf & Simon R. Phillpot

  2. University of California, Davis, 95616, California, USA

    Amiya K. Mukherjee

  3. Forschungszentrum Karlsruhe, Institut für Nanotechnologie, Karlsruhe, 76021, Germany

    Herbert Gleiter

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  1. Vesselin Yamakov
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Correspondence to Dieter Wolf.

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Supplementary information

41563_2002_BFnmat700_MOESM1_ESM.mov

Movie S1. A movie of the full simulation of deformation of nanocrystalline Al with grains of 45 nm in diameter perfect-crystal atoms as being either in a local hcp (red atoms) or fcc (MOV 5193 kb)

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Yamakov, V., Wolf, D., Phillpot, S. et al. Dislocation processes in the deformation of nanocrystalline aluminium by molecular-dynamics simulation. Nature Mater 1, 45–49 (2002). https://doi.org/10.1038/nmat700

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