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: W.-P. Dong, H.-K. Kim, W.-S. Ko, B.-M. Lee, and B.-J. Lee (2012), "Atomistic modeling of pure Co and Co–Al system", Calphad38, 7-16. DOI: 10.1016/j.calphad.2012.04.001.
Abstract: Interatomic potentials for pure Co and the Co–Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (γ) and Co3Al (γ′) phases. It is found that the anisotropy in the γ/γ′ interfacial energy is relatively small and leaves a room for further modification by alloying other elements. The applicability of the atomistic approach to an elaborate alloy design of advanced Co-based superalloys through the investigation of the effect of alloying elements on interfacial and elastic properties is discussed.