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: J.S. Lee, W.-S. Ko, and B. Grabowski (2022), "Atomistic simulations of the deformation behavior of an Nb nanowire embedded in a NiTi shape memory alloy", Acta Materialia228, 117764. DOI: 10.1016/j.actamat.2022.117764.
Abstract: The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary interatomic potential based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) is developed and employed. The origin of the unique phenomena of quasi-linear elasticity, slim hysteresis, and reduction in Young's modulus observed for pre-strained nanowire-SMA composites is uncovered. The results demonstrate the importance of plastic deformation in the embedded Nb nanowires and reveal how the deformation facilitates the just-mentioned, unprecedented phenomena. A simple and straightforwardly obtainable descriptor to correlate and monitor the Young's modulus evolution during pre-straining is proposed. Furthermore, our simulations suggest that the desired Young's modulus can be obtained for a wide range of application temperatures through appropriate pre-straining.
See Computed Properties Notes: These files were provided by Won-Seok Ko on June 2, 2026. The README.md file contains usage notes, element ordering, reference structures, and recommended cutoff values. File(s):