Development of Reference-free (RF) MEAM Interatomic Potentials for Transition Metal-rich Carbides

ORAL

Abstract

Reference-free (RF) MEAMfit code has been used to develop Reference-free Modified Embedded Atom Method (RF-MEAM) interatomic potentials. These potentials were optimized for a variety of transition metal rich carbides with a focus in modeling the thermodynamic stability and thermo-mechanical properties of the M23C6 and MC – type phases. The stability of these phases is critical to the high-temperature creep resistance of polycrystalline Ni-based Superalloys. The MEAM interatomic potentials utilized datasets of energy, force, and stress tensor information from the DFT calculations.

*Funding from DOE (NETL) Grant No. FE0031554 (Crosscutting Research Program) is gratefully acknowledged. We also thank NERSC for the supercomputer support.

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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

  • Andrew Ian Duff

    • Scientific Computing Department, Daresbury Laboratory STFC
    • Scientific Computing Department, Daresbury Laboratory

  • Bikash Timalsina

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

  • Alin Niraula

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

  • Muztoba Rabbani

    • University of Pittsburgh

  • Nirmal Baishnab

    • Missouri State Univ
    • 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

  • Wai-Yim Ching

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

  • Ridwan Sakidja

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