JOM

, Volume 67, Issue 1, pp 143–147

Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded Atom Method (MEAM) Potential (Part A)

  • M. F. Horstemeyer
  • J. M. Hughes
  • N. Sukhija
  • W. B. LawrimoreII
  • S. Kim
  • R. Carino
  • M. I. Baskes
Article

Abstract

This article provides a sequential calibration methodology for correlating the Modified Embedded Atom Method (MEAM) potential parameters to lower length scale calculation results or experimental data. We developed a graphical interactive MATLAB program called the MEAM Potential Calibration (MPC) tool that provides an interface with the large-scale atomistic/molecular massively parallel simulator. The MPC tool supports a rigorous yet fairly simple calibration methodology for determining the MEAM potential parameters. A pure aluminum system is used as an example to demonstrate the bridging methodology; however, the tool can be used for any material.

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Copyright information

© The Minerals, Metals & Materials Society 2014

Authors and Affiliations

  • M. F. Horstemeyer
    • 1
    • 2
    • 4
  • J. M. Hughes
    • 1
  • N. Sukhija
    • 1
  • W. B. LawrimoreII
    • 1
  • S. Kim
    • 1
  • R. Carino
    • 1
  • M. I. Baskes
    • 1
    • 3
  1. 1.Center for Advanced Vehicular SystemsMississippi State UniversityStarkvilleUSA
  2. 2.Department of Mechanical EngineeringMississippi State UniversityStarkvilleUSA
  3. 3.Department of Aerospace EngineeringMississippi State UniversityStarkvilleUSA
  4. 4.Predictive Design TechnologiesStarkvilleUSA

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