Abstract

New potential parameters for the Ti-C-N ternary system based on the second nearest neighbor modified embedded atom method (2NN MEAM) are reported. The parameters were developed starting from published binary systems for Ti-C and Ti-N and fitted using published data of lattice constants, formation enthalpy, bulk modulus, elastic constants, and surface properties for several C/N ratios in the cubic B1 structure. The simulated systems using the new parameters show agreement with structural and elastic experimental and first-principles values. Our results highlight novel methods to calculate several mechanical and thermal properties of TiCxN1?x systems. © 2023 Elsevier B.V.