{ "title" "Finnis-Sinclair potential for the Ni-Zr system developed by Mendelev et al. (2012)" "extended-id" "EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004" "model-driver" "EAM_Dynamo__MD_120291908751_004" "species" [ "Ni" "Zr" ] "creator" "Mikhail I. Mendelev" "description" "A Finnis-Sinclair interatomic potential for the NiZr system due to Mendelev et al. (2012). This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr2 liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr2 alloy. This potential has the C 16 phase, being more stable than C 11b phase in the NiZr2 alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquidglass transformation in the NiZr2 alloy. An alternate version of this potential designed to simulate solidification of B2, B33, and C16 phases in Ni-Zr alloys is available in OpenKIM, see https://openkim.org/cite/MO_306032198193_000" "source-citations" [{"author" "M.I. Mendelev and M.J. Kramer and S.G. Hao and K.M. Ho and C.Z. Wang" "title" "Development of interatomic potentials appropriate for simulation of liquid and glass properties of {NiZr2} alloy" "journal" "Philosophical Magazine" "volume" "92" "number" "35" "pages" "4454--4469" "year" "2012" "doi" "10.1080/14786435.2012.712220" "recordtype" "article" "recordkey" "MO_149104665840_004a"}] "content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Ni-Zr.html)" "contributor-id" "f3251c9e-5721-45a2-a0fc-1e48977d95e2" "maintainer-id" "f3251c9e-5721-45a2-a0fc-1e48977d95e2" "publication-year" "2018" "kim-api-version" "1.6" "domain" "openkim.org" }