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Handbook of Mechanics of Materials pp 301–330Cite as

Molecular Dynamics Simulations of Nanopolycrystals

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Abstract

Nanopolycrystals are polycrystalline metals with an average grain size below 100 nm and exhibit extraordinary strength values. In contrast to the coarse-grained polycrystals, the confinement by grain boundaries of the plastic deformation in the grains approaches limits, where the conventional theories break down. In the grain size regime 10–20 nm, molecular dynamics simulations play a crucial role to elucidate the possible and surprising deformation mechanisms in nanocrystalline metals although the MD method uses assumptions, which ad hoc do not allow for a straightforward extrapolation to experimental conditions. This chapter presents the nanocrystalline-specific methods for MD simulations with their subtleties and summarizes the deformation mechanisms in nanopolycrystals with their signatures on the (experimental) deformation behavior. A comprehensive understanding on the interplay of the deformation mechanisms is suggested in this chapter, which is closed with a list of still-open issues in the field.

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Acknowledgment

The authors wish to acknowledge the financial support by the German Research Foundation (DFG) through grant BR4886/2-1 and the valuable discussions on nanocrystalline materials with Helena Van Swygenhoven, Peter M. Derlet, Steven Van Petegem, Stefan Brandstetter, Ruth Schwaiger, Patric Gruber, and Rainer Birringer.

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Authors and Affiliations

  1. Institute for Applied Materials (IAM-WBM), Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany

    Christian Brandl

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  1. Christian Brandl
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Correspondence to Christian Brandl .

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Editors and Affiliations

  1. Institute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Stuttgart, Germany

    Siegfried Schmauder

  2. Department of Civil Engineering, National Taiwan University, Taipei, Taiwan

    Chuin-Shan Chen

  3. UAB Mail BEC 254, Birmingham, AL, USA

    Krishan K. Chawla

  4. Fulton School of Engineering, Arizona State University , Tempe, AZ, USA

    Nikhilesh Chawla

  5. Engineering Mechanics, Zhejiang University , Hangzhou, China

    Weiqiu Chen

  6. Katayanagi Advanced Research Laboratories, Tokyo University of Technology, Tokyo, Japan

    Yutaka Kagawa

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Brandl, C. (2019). Molecular Dynamics Simulations of Nanopolycrystals. In: Schmauder, S., Chen, CS., Chawla, K., Chawla, N., Chen, W., Kagawa, Y. (eds) Handbook of Mechanics of Materials. Springer, Singapore. https://doi.org/10.1007/978-981-10-6884-3_12

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