Molecular Dynamics (MD) Potential Development for Carbides

ORAL

Abstract

We utilized the reference-free (RF) MEAMfit code to generate many-body potentials of Embedded Atom Method (EAM) and Modified Embedded Atom Method (MEAM) for a variety of MC (M = Transition Metals, C = Carbon) systems with an emphasis on the M23C6 and MC carbide phases. These phases are the key ingredients to strengthen the Ni-based Superalloys at the grain boundary. By sampling of the results of energy, stress and force data from the DFT calculations, a set of transferable potentials can be produced and be utilized to model the mechanical properties of these carbides.

*Funding from DOE (NETL) Grant No. FE0031554 (Crosscutting Research Program) is gratefully acknowledged.

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Presenters

  • Tyler McGilvry-James

    • Department of Physics, Astronomy, and Materials Science, Missouri State University

Authors

  • Tyler McGilvry-James

    • Department of Physics, Astronomy, and Materials Science, Missouri State University

  • Muztoba Rabbani

    • Department of Physics, Astronomy, and Materials Science, Missouri State University

  • Nirmal Baishnab

    • Department of Physics and Astronomy, University of Missouri

  • Puja Adhikari

    • Department of Physics and Astronomy, University of Missouri-Kansas City

  • Saro San

    • Department of Physics and Astronomy, University of Missouri-Kansas City

  • Andrew Ian Duff

    • Daresbury Laboratory, Science and Technology Facilities Council

  • Wai-Yim Ching

    • Department of Physics and Astronomy, University of Missouri-Kansas City

  • Ridwan Sakidja

    • Department of Physics, Astronomy, and Materials Science, Missouri State University
    • Missouri State Univ