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.
Updated! Potentials that share interactions are now listed as related models.
Citation: G.P. Purja Pun, K.A. Darling, L.J. Kecskes, and Y. Mishin (2015), "Angular-dependent interatomic potential for the Cu-Ta system and its application to structural stability of nano-crystalline alloys", Acta Materialia, 100, 377-391. DOI: 10.1016/j.actamat.2015.08.052.
Abstract: Atomistic computer simulations are capable of providing insights into physical mechanisms responsible for the extraordinary structural stability and strength of immiscible Cu–Ta alloys. To enable reliable simulations of these alloys, we have developed an angular-dependent potential (ADP) for the Cu–Ta system by fitting to a large database of first-principles and experimental data. This, in turn, required the development of a new ADP potential for elemental Ta, which accurately reproduces a wide range of properties of Ta and is transferable to severely deformed states and diverse atomic environments. The new Cu–Ta potential is applied for studying the kinetics of grain growth in nano-crystalline Cu–Ta alloys with different chemical compositions. Ta atoms form nanometer-scale clusters preferentially located at grain boundaries (GBs) and triple junctions. These clusters pin some of the GBs in place and cause a drastic decrease in grain growth by the Zener pinning mechanism. The results of the simulations are well consistent with experimental observations and suggest possible mechanisms of the stabilization effect of Ta.