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: Y.-M. Kim, Y.-H. Shin, and B.-J. Lee (2009), "Modified embedded-atom method interatomic potentials for pure Mn and the Fe-Mn system", Acta Materialia, 57(2), 474-482. DOI: 10.1016/j.actamat.2008.09.031.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for pure Mn and the Fe-Mn binary system have been developed using a previously developed MEAM potential for Fe. The potentials can describe various fundamental physical properties of pure Mn (cohesive energy, structural energy differences, lattice parameters, elastic constants, vacancy formation energy, surface energy, etc.) and alloy behaviors (enthalpy of mixing in face-centered cubic and liquid phases, composition dependency of lattice parameters in various solid solutions) in reasonable agreement with experimental information or other empirical approaches. The applicability of the potential to atomistic investigations on a wide range of mechanical or deformation properties of the Fe-Mn alloys is demonstrated.