Modified embedded-atom method interatomic potentials for the Fe-Ti-C and Fe-Ti-N ternary systems

Abstract

Modified embedded-atom method (MEAM) interatomic potentials for the Fe-Ti-C and Fe-Ti-N ternary systems have been developed based on the previously developed MEAM potentials for sub-unary and binary systems. An attempt was made to find a way to determine ternary potential parameters using the corresponding binary parameters. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC or TiN were reasonable when compared with relevant first-principles calculations under the same condition. The applicability of the present potentials for atomistic simulations to investigate nucleation kinetics of TiC or TiN precipitates and their effects on mechanical properties in steels is also demonstrated. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.