Book Chapter

Molecular Dynamics Simulations of Nanopolycrystals

Christian Brandl

Handbook of Mechanics of Materials | Springer Singapore | Published : 2018


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 ..

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University of Melbourne Researchers

Funding Acknowledgements

The authors wish to acknowledge the financial support by the German Research Foundation (DFG) through grant BR4886/2-1