Deformation of nanocrystalline materials by molecular-dynamics simulation: relationship to experiments?
- Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, IL 60439 (United States)
- National Institute of Aerospace, Hampton, VA 23666 (United States)
- Department of Materials Science and Engineering, University of Florida, Rhines Hall, Gainesville, FL 32611 (United States)
- University of California, Davis, CA 95616 (United States)
- Forschungszentrum Karlsruhe, Institut fuer Nanotechnologie, 76021 Karlsruhe (Germany)
We review the results of recent molecular-dynamics simulations of the structure and deformation behavior of nanocrystalline materials, i.e., polycrystalline materials with a grain size of typically less than about 100 nm. These simulations have now become large enough and sophisticated enough that they are beginning to cover the entire range of grain sizes over which the experimentally suggested transition from a dislocation-based deformation mechanism to one involving GB processes takes place. Their atomic-level resolution provides novel insights into the intricate interplay between the dislocation and GB processes responsible for this crossover. These simulations also reveal how and why this crossover in the dominant mechanism leads to a transition in the mechanical behavior. However, in spite of these early successes, these simulations are inherently limited to rather idealized model microstructures and extremely high deformation rates. We therefore address the critical question as to the degree to which they begin to capture the experimentally observed, albeit controversial, deformation behavior of real nanocrystalline materials. (Supplementary material to this article, in the form of color graphs of some of the figures and several deformation-simulation movies, can be viewed at http://phillpot.mse.ufl.edu/review.html.)
- OSTI ID:
- 20637104
- Journal Information:
- Acta Materialia, Vol. 53, Issue 1; Other Information: DOI: 10.1016/j.actamat.2004.08.045; PII: S1359-6454(04)00508-7; Copyright (c) 2004 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 1359-6454
- Country of Publication:
- United States
- Language:
- English
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