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.-S. Ko, and J.B. Jeon (2018), "Atomistic simulations of PdTi high-temperature shape-memory alloys", Intermetallics102, 46–57. DOI: 10.1016/j.intermet.2018.08.013.
Abstract: Martensitic phase transformations in palladium-titanium high-temperature shape-memory alloys (HTSMA) are studied using molecular dynamics simulations. On the basis of the second nearest-neighbor modified embedded-atom method formalism, an interatomic potential for the binary palladium-titanium system is determined by improving the unary descriptions of pure palladium. The developed interatomic potential accurately reproduces physical properties at the equiatomic composition and the resultant temperature- and stress-induced phase transformations between B2 austenite and B19 martensite structures. Subsequent large-scale molecular dynamics simulations demonstrate that the developed potential can be successfully utilized to investigate atomic details of phase transformations in nanocrystalline palladium-titanium alloys.
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):