Nanoscale tensile testing with molecular dynamics

By Sam Reeve1, Alejandro Strachan2

1. Lawrence Livermore National Lab 2. Purdue University

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Abstract

In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of single-crystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to:

  • Observe how slip planes in single-crystal nanowires are formed and explain plastic deformation at the atomic level in terms of dislocation motion and slip.
  • Identify the characteristic features of stress-strain curves of nanoscale materials (i.e., elastic region, plastic region, Young’s modulus, yield stress)
  • Differentiate plastic deformation for macro- versus nanoscale metals. Compare and contrast Young’s modulus, yield strength, and strain hardening between nanoscale, initially defect-free, single crystal samples and macroscale, polycrystalline samples
  • Use critical resolved shear stress and crystallography to determine active slip systems

Credits

This module uses the Nanomaterial Mechanics Explorer: https://nanohub.org/tools/nanomatmech 

References

Another learning module uses the same simulation tool and setup and couples it with an experimental tensile testing lab.

Cite this work

Researchers should cite this work as follows:

  • Sam Reeve, Alejandro Strachan (2019), "Nanoscale tensile testing with molecular dynamics," http://nanohub.org/resources/30014.

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