{"creator" "Ellad Tadmor"
 "content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Zr.html)"
 "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "description" "Finnis-Sinclair potential for Zr developed by Mendelev and Ackland (2007). Surprisingly, currently used interatomic potentials do not encapsulate the unique properties of Zr, namely its high stacking-fault energy, anomolous self-diffusion, melting and phase transformation under temperature and pressure (or alloying). Ab initio calculations have shown deficiencies in the description of point defects, both vacancies and interstitials, using existing interatomic potentials, deficiencies that can now be rectified by refitting. Here, we show the calculation of phase transitions self-consistently and present a potential for Zr that correctly reproduces the energetics of our extended database of ab initio configurations and high-temperature phase transitions. The potential has an analytic many-body form, making it suitable for existing large-scale MD codes. We also present a best-fit potential for the hcp structure and its defects.\r\n\r\nIn version 3 of the potential, according to the developer Graeme Ackland (as reported in the NIST IPRP), close-range repulsion has been added for radiation studies.\r\n\r\nThe file header includes a note from the LAMMPS contributor: \"The potential was taken from v3_10_hcp (in C:\\SIMULATION.MD\\Zr\\Results\\v3_10)\"\r\n\r\nThis potential is similar to https://doi.org/10.25950/97d25ed6 (taken from the LAMMPS distribution dated 2007-06-11), but gives different results for very small interatomic distances (The other potential is in fact the deprecated potential). \r\n"
 "disclaimer" "This potential is suitable for the simulation of plastic deformation in the hcp Zr at low temperatures. Note that melting temperature is significantly different from the experimental value. There is another Zr potential (#2) in the same paper which is suitable for the simulation of the bcc Zr and solidification. It is a part of Cu-Zr potentials by Mendelev (see https://openkim.org/id/MO_609260676108_000)."
 "doi" "10.25950/7b7b5ab5"
 "domain" "openkim.org"
 "extended-id" "EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000"
 "kim-api-version" "2.0"
 "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "model-driver" "EAM_Dynamo__MD_120291908751_005"
 "potential-type" "eam"
 "publication-year" "2018"
 "source-citations" [{"author" "Mendelev, M. I. and Ackland, G. J."
                      "doi" "10.1080/09500830701191393"
                      "journal" "Philosophical Magazine Letters"
                      "number" "5"
                      "pages" "349-359"
                      "recordkey" "MO_004835508849_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Development of an interatomic potential for the simulation of phase transformations in zirconium"
                      "volume" "87"
                      "year" "2007"}]
 "species" ["Zr"]
 "title" "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Zr developed by Mendelev and Ackland (2007); version 3 refitted for radiation studies v000"}