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: https://nanohub.org/tools/nanomatmech 

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

• Coughlan, A. et al. Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples. https://nanohub.org/resources/23130

Researchers should cite this work as follows:

• Sam Reeve, Alejandro Strachan (2019), "Nanoscale Tensile Testing with Molecular Dynamics," https://nanohub.org/resources/30014.

  BibTex | EndNote

1. atomistic modeling and simulation
2. crystals
3. materials science
4. Mechanical Behavior of Materials
5. metals
6. molecular dynamics (MD)
7. nanowires
8. NCN Group - Materials Science
9. plastic deformation
10. Simulation
11. stress-strain
12. Tensile testing