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: S. Starikov, P. Grigorev, S.-H. Lee, Z. Xie, and P.A.T. Olsson (2026), "Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys", Computational Materials Science262, 114369. DOI: 10.1016/j.commatsci.2025.114369.
Abstract: This work is devoted to the development and comprehensive validation of a new interatomic potential for bcc and hcp refractory alloys based on the W-Mo-Nb-Ta-Zr-Ti system. The presented model allows the simulation of various structural transformations, as well as the behavior of crystal defects in several of the phases observed in this system. The classical form of the potential enables simulations of atomic systems comprising up to 108 atoms for durations longer than a million time steps using a routine computational setting. The wide applicability of the developed model is demonstrated by the example of studying phase transformations in Ti-Nb alloys and the properties of defects in Laves phases.
Notes: The potential enables the simulation of various structural transformations and the behavior of crystal defects in pure metals and multi-component refractory alloys based on the W–Mo–Nb–Ta–Zr–Ti system.