Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: B.-J. Lee (2006), "A modified embedded-atom method interatomic potential for the Fe–C system", Acta Materialia, 54(3), 701-711. DOI: 10.1016/j.actamat.2005.09.034.
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.
This page displays computed properties for the MEAM_2NN_Fe_to_Ga__MO_145522277939_001 implementation of the 2006--Lee-B-J--Fe-C potential. Computed values for other implementations can be seen by clicking on the links below: