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Computing the mobility of grain boundaries

Nature Materials volume 5, pages 124–127 (2006)Cite this article

Abstract

As current experimental and simulation methods cannot determine the mobility of flat boundaries across the large misorientation phase space, we have developed a computational method for imposing an artificial driving force on boundaries. In a molecular dynamics simulation, this allows us to go beyond the inherent timescale restrictions of the technique and induce non-negligible motion in flat boundaries of arbitrary misorientation. For different series of symmetric boundaries, we find both expected and unexpected results. In general, mobility increases as the grain boundary plane deviates from (111), but high-coincidence and low-angle boundaries represent special cases. These results agree with and enrich experimental observations.

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Figure 1: Example of a computational experiment for the mobility of a symmetric 55∘ [111] mixed-type grain boundary in f.c.c. aluminium.
Figure 2
Figure 3: Mobility of aluminium grain boundaries at 800 K with different misorientation angles around a [111]-type axis and various grain boundary planes.

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Acknowledgements

Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy’s National Nuclear Security Administration under Contract DE-AC04-94AL85000.

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Authors and Affiliations

  1. Sandia National Laboratories, Albuquerque, New Mexico, 87185, PO Box 5800, MS 1411, USA

    Koenraad G. F. Janssens, David Olmsted, Elizabeth A. Holm, Stephen M. Foiles & Steven J. Plimpton

  2. Swiss Federal Institute of Technology, Institute for Virtual Manufacturing, Tannenstrasse 3, CH-8092, Zurich, Switzerland

    Koenraad G. F. Janssens

  3. Paul Scherrer Institute, CH-5232, Villigen, Switzerland

    Peter M. Derlet

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  1. Koenraad G. F. Janssens
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Correspondence to Koenraad G. F. Janssens.

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Janssens, K., Olmsted, D., Holm, E. et al. Computing the mobility of grain boundaries. Nature Mater 5, 124–127 (2006). https://doi.org/10.1038/nmat1559

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