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The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales

  • Christopher D. BarrettEmail author
  • Ricolindo L. Carino
Research

Abstract

We developed a software package that incorporates integrated computational materials engineering principles to enable rapid development of new state-of-the-art atomistic potentials for metal behavior driven by ab initio and experimental data. The software features hand-tuning abilities as well as automated calibration of parameters to flexible target properties. Molecular statics simulations of target properties are done using a built-in LAMMPS library module to boost performance. The potential calibration method is flexible and intuitive allowing users to quickly develop potentials for complex alloys capturing a wide variety of behaviors. We demonstrate the validity of the software and technique by calibrating a new robust Mg potential.

Keywords

ICME Molecular dynamics Density functional theory 

Notes

Acknowledgements

The authors thank Haitham El Kadiri, Mark Horstemeyer, Roger King, and Robert Moser for their support of this project. The authors also thank Mike Baskes and Ted Dickel for valuable insight on software functionality and testing. Effort sponsored by the Engineering Research & Development Center under Cooperative Agreement number W912HZ-15-2-0004. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of the Engineering Research & Development Center or the US Government.

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Copyright information

© Barrett and Carino. 2016

Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (https://doi.org/creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

Authors and Affiliations

  • Christopher D. Barrett
    • 1
    • 2
    Email author
  • Ricolindo L. Carino
    • 1
  1. 1.Center for Advanced Vehicular SystemsMississippi State UniversityMSUSA
  2. 2.Department of Mechanical EngineeringMississippi State UniversityMSUSA

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