{"content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Ni.html#Ni-Ti)" "content-other-locations" "https://openkim.org/id/Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000" "contributor-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77" "description" "Phase transitions in nickel-titanium shape-memory alloys are investigated by means of atomistic simulations. A second nearest-neighbor modified embedded-atom method interatomic potential for the binary nickel-titanium system is determined by improving the unary descriptions of pure nickel and pure titanium, especially regarding the physical properties at finite temperatures. The resulting potential reproduces accurately the hexagonal-close-packed to body-centered-cubic phase transition in Ti and the martensitic B2−B19′ transformation in equiatomic NiTi. Subsequent large-scale molecular-dynamics simulations validate that the developed potential can be successfully applied for studies on temperature- and stress-induced martensitic phase transitions related to core applications of shape-memory alloys. A simulation of the temperature-induced phase transition provides insights into the effect of sizes and constraints on the formation of nanotwinned martensite structures with multiple domains. A simulation of the stress-induced phase transition of a nanosized pillar indicates a full recovery of the initial structure after the loading and unloading processes, illustrating a superelastic behavior of the target system." "developer" ["00a8aa29-bb6a-443b-b97d-6c6f10e49e03" "a35cc69f-6efc-42f6-827a-53c0b3536be0" "0d39bd95-ac92-4874-b6dd-eaa39d78e25d"] "doi" "10.25950/56bfbab4" "domain" "openkim.org" "executables" [] "extended-id" "MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_001" "kim-api-version" "2.2" "maintainer-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77" "model-driver" "MEAM_LAMMPS__MD_249792265679_001" "potential-type" "meam" "publication-year" "2021" "source-citations" [{"author" "Ko, Won-Seok and Grabowski, Blazej and Neugebauer, J\\\\\\\"org" "doi" "10.1103/PhysRevB.92.134107" "journal" "Phys. Rev. B" "month" "Oct" "note" "" "number" "" "pages" "134107" "recordkey" "MO_663355627503_001a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Development and application of a {Ni}-{Ti} interatomic potential with high predictive accuracy of the martensitic phase transition" "volume" "92" "year" "2015"}] "species" ["Ni" "Ti"] "title" "MEAM potential for Ni-Ti developed by Ko, Grabowski, and Neugebauer (2015) v001"}