Molecular Dynamics (MD) Potential Development for Carbides

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.