Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
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: I. Sa, and B. Lee (2008), "Modified embedded-atom method interatomic potentials for the Fe–Nb and Fe–Ti binary systems", Scripta Materialia59(6), 595-598. DOI: 10.1016/j.scriptamat.2008.05.007.
Abstract: A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtain interatomic potentials for Fe–Nb and Fe–Ti systems based on the previously developed potentials for pure Fe, Nb and Ti. The present potentials generally reproduce the fundamental physical properties of the Fe–Nb and Fe–Ti systems accurately. The potentials can be easily combined with already-developed MEAM potentials for binary carbide or nitride systems and can be used to describe Fe–(Ti,Nb)–(C,N) multicomponent systems.