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MD Simulation: Simulating a High-entropy Alloys System with Embedded Atom Method Potential

Peiyong Chen
Department of Materials Science & Engineering, University of Tennessee

This page shows visualizations of the Force between nanoparticles in a Lennard-Jones liquid. These structures were created by Peiyong Chen.

Molecular-dynamics (MD) simulations are used to simulate a high-entropy alloy (HEA) system, Al1.3CoCrCuFeNi, under 1,400 and 1,300 Celsius. Embedded Atom Method (EAM) is applied to simulate the potential in the simulations. Radial distribution functions (RDF) are studied to investigate the local structures of Al1.3CoCrCuFeNi, and compared with the neutron diffraction data and AIMD simulations.1

Interactive Structure


Color Legend:

  • red = Al
  • blue = Co
  • light yellow = Cr
  • white = Cu
  • yellow = Fe
  • purple = Ni

References

  • 1. Zhou X, Johnson R, Wadley H. Physical Review B 2004;69:144113.
  • 2.Lin Z, Johnson RA, Zhigilei LV. Physical Review B 2008;77:214108.
  • 3.Santodonato LJ, Zhang Y, Feygenson M, Parish CM, Gao MC, Weber RJK, Neuefeind JC, Tang Z, Liaw PK. Nat Commun 2015;6.

    posted: April 2046.
    updated: April 2016.