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

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.