A modified embedded-atom method interatomic potential for the Fe-C system

Abstract

A modified embedded-atom method (MEAM) interatomic potential for the Fe-C binary system has been developed using previous MEAM potentials of Fe and C. The potential parameters were determined by fitting to experimental information on the dilute heat of solution of carbon, the vacancy-carbon binding energy and its configuration, the location of interstitial carbon atoms and the migration energy of carbon atoms in body-centered cubic (bcc) Fe, and to a first-principles calculation result for the cohesive energy of a hypothetical NaCl-type FeC. The potential reproduces the known physical properties of carbon as an interstitial solute element in bcc Fe and face-centered cubic Fe very well. The applicability of this potential to atomistic approaches for investigating interactions between carbon interstitial solute atoms and other defects such as vacancies, dislocations and grain boundaries, and also for investigating the effects of carbon on various deformation and mechanical behaviors of iron is demonstrated. (c) 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.