Melting 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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Teaching Materials

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Abstract

In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB to melt nickel samples and analyze the results in order to:

  • Understand the process of melting at atomic scales
  • Identify effects of surfaces and specimen size
  • Describe differences between simulation and experiment

Credits

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

References

Another learning module uses a different simulation tool (https://nanohub.org/tools/matsimtk), but is otherwise very similar:

Strachan, A. Melting via molecular dynamics simulations. https://nanohub.org/resources/22025

Cite this work

Researchers should cite this work as follows:

  • Sam Reeve, Alejandro Strachan (2019), "Melting with Molecular Dynamics," https://nanohub.org/resources/30012.

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Tags

  1. atomistic modeling and simulation
  2. materials science
  3. melting
  4. molecular dynamics (MD)
  5. NCN Group - Materials Science
  6. phase transformation
  7. phase transitions
  8. Simulation