Nanoscale Tensile Testing with Molecular Dynamics

By Sam Reeve1, Alejandro Strachan2

1. Lawrence Livermore National Lab, Livermore, CA 2. Materials Engineering, Purdue University, West Lafayette, IN

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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


This module uses the Nanomaterial Mechanics Explorer: 


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,"

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