Materials Science Modules 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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Abstract

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

Cite this work

Researchers should cite this work as follows:

  • Sam Reeve, Alejandro Strachan (2019), "Materials Science Modules with Molecular Dynamics," https://nanohub.org/resources/31713.

    BibTex | EndNote

Tags

  1. atomistic modeling and simulation
  2. materials science
  3. molecular dynamics (MD)
  4. NCN Group - Materials Science

In This Series

  1. Dislocation Structure and Propagation with Molecular Dynamics

    Teaching Materials | 20 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    In this computational lab you will learn about dislocations via online molecular dynamics (MD) simulations using nanoHUB. The simulations involve various types of dislocations in FCC and BCC crystals.

  2. Ductile and Brittle Failure in Metals with Molecular Dynamics

    Teaching Materials | 20 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations of nanoscale cracks under uniaxial tension through nanoHUB. Simulations with varying temperature and crystal structure will provide information to: Distinguish the atomistic mechanisms of ductile and...

  3. Martensitic Transformations with Molecular Dynamics

    Teaching Materials | 21 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of martensitic transformations and analyze the results in order to: Describe the atomistic process of martensitic, solid-solid phase transitions Compare different martensitic alloys,...

  4. Melting with Molecular Dynamics

    Teaching Materials | 21 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    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...

  5. Nanoscale Tensile Testing with Molecular Dynamics

    Teaching Materials | 21 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    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...