The effect of carbon vacancy on the properties of ZrC by MEAM potentials

A novel second-nearest-neighbor (2NN) modified embedded atom method (MEAM) potential for Zr–C system has been developed. The lattice constants, formation enthalpy, mechanical properties of stoichiometric ZrC have been reproduced. The melting point from the new 2NN-MEAM potential is 3436 K, which is coincident with the experimental melting point, ∼3530 K. The properties of sub-stoichiometric ZrCx with ordered or disordered carbon vacancy have also been examined with the new potential. The results for ordered sub-stoichiometric ZrCx agree well with the experimental data and/or first-principles calculations. The lattice parameter, elastic properties, thermodynamic properties change with the C/Zr ratio have been studied. The predicted relationships between the properties versus C/Zr ratio coincide with available experimental results. These results indicate the present 2NN-MEAM potential is suitable for atomic scale simulation of ZrC.