Chapter 7. MD Simulation of Deformation Mechanisms in Nanocrystalline Materials

  1. ao. Univ. Prof. Dr. Michael J. Zehetbauer3 and
  2. Yuntian Theodore Zhu Ph.D. Associate Professor4
  1. Dieter Wolf1 and
  2. Vesselin Yamakov2

Published Online: 24 JUN 2009

DOI: 10.1002/9783527626892.ch7

Bulk Nanostructured Materials

Bulk Nanostructured Materials

How to Cite

Wolf, D. and Yamakov, V. (2009) MD Simulation of Deformation Mechanisms in Nanocrystalline Materials, in Bulk Nanostructured Materials (eds M. J. Zehetbauer and Y. T. Zhu), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527626892.ch7

Editor Information

  1. 3

    University of Vienna, Chair of Research Group ‘Physics of Nanostructured Materials’, Faculty of Physics, Boltzmanngasse 5, 1090 Wien, Austria

  2. 4

    Department of Materials Science & Engineering, North Carolina State University, Rm 308, Research Building II, 1009 Capability Dr., Raleigh, NC 27695-7919, USA

Author Information

  1. 1

    Center for Advanced Modeling and Simulation, Idaho National Laboratory, Idaho Falls, ID 83415, USA

  2. 2

    National Institute of Aerospace, 100 Exploration Way, Hampton, VA 23666, USA

Publication History

  1. Published Online: 24 JUN 2009
  2. Published Print: 28 JAN 2009

ISBN Information

Print ISBN: 9783527315246

Online ISBN: 9783527626892



  • MD simulation;
  • deformation mechanisms;
  • nanocrystalline materials;
  • grain-boundary-based deformation mechanisms;
  • Hall–Petch behavior


This chapter contains sections titled:

  • Introduction

  • Dislocation Plasticity for Larger Grain Sizes and the Existence of dc

  • Grain-boundary-based Deformation Mechanisms for the Smallest Grain Sizes (d<dc)

  • Crossover from “Normal” to “Inverse” Hall–Petch Behavior

  • Discussion and Conclusions

  • Acknowledgements

  • References