{"content-origin" "https://www.ctcms.nist.gov/potentials/entry/2015--Broqvist-P-Kullgren-J-Wolf-M-J-et-al--Ce-O/"
 "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "description" "This is a reactive force-field of the ReaxFF type for stoichiometric ceria (CeO2) and partially reduced ceria (CeO2–x). It is ablea to accurately describe the oxygen chemistry of the bulk, extended surfaces, surface steps, and nanoparticles of the material."
 "developer" ["16ffd953-d7c8-410a-acea-faa6641bf63c"
              "63ab332c-6038-4b30-bdd8-97dbd8594d41"
              "7102a920-7067-4574-ae65-90727e4c6731"
              "08ec60a6-d1cd-4152-951d-7c765020b2fa"
              "10cde9d1-6f2a-41de-bfca-99584c263520"]
 "disclaimer" "There is a (false) local minimum occurring for partially reduced ceria at a short Ce-O distance (approx. 1.89 Angstrom). This may (for example) have consequences for dynamic simulations at moderate temperatures. In relevant cases, users are advised to analyze the bond distances from the simulations."
 "doi" "10.25950/a6da26b9"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "Sim_LAMMPS_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000"
 "funding" [{"funder-identifier" "https://doi.org/10.13039/501100004359"
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             "funder-name" "Ångpanneföreningens Forskningsstiftelse"
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            {"funder-identifier" "https://doi.org/10.13039/501100001728"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "Swedish Foundation for International Cooperation in Research and Higher Education"
             "scheme-uri" "http://doi.org/"}
            {"funder-identifier" "https://doi.org/10.13039/501100003426"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "Göran Gustafssons Stiftelse för Naturvetenskaplig och Medicinsk Forskning"
             "scheme-uri" "http://doi.org/"}
            {"funder-name" "National Strategic e-Science program eSSENCE"}
            {"award-number" "CM1104"
             "funder-identifier" "https://doi.org/10.13039/501100000921"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "European Cooperation in Science and Technology"
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             "funder-identifier" "https://doi.org/10.13039/100000001"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "National Science Foundation"
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 "kim-api-version" "2.2"
 "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311"
 "potential-type" "reax"
 "publication-year" "2022"
 "run-compatibility" "portable-models"
 "simulator-name" "LAMMPS"
 "simulator-potential" "reax/c"
 "source-citations" [{"abstract" " We have developed a reactive force-field of the ReaxFF type for stoichiometric ceria (CeO2) and partially reduced ceria (CeO2–x). We describe the parametrization procedure and provide results validating the parameters in terms of their ability to accurately describe the oxygen chemistry of the bulk, extended surfaces, surface steps, and nanoparticles of the material. By comparison with our reference electronic structure method (PBE+U), we find that the stoichiometric bulk and surface systems are well reproduced in terms of bulk modulus, lattice parameters, and surface energies. For the surfaces, step energies on the (111) surface are also well described. Upon reduction, the force-field is able to capture the bulk and surface vacancy formation energies (Evac), and in particular, it reproduces the Evac variation with depth from the (110) and (111) surfaces. The force-field is also able to capture the energy hierarchy of differently shaped stoichiometric nanoparticles (tetrahedra, octahedra, and cubes), and of partially reduced octahedra. For these reasons, we believe that this force-field provides a significant addition to the method repertoire available for simulating redox properties at ceria surfaces. "
                      "author" "Broqvist, Peter and Kullgren, Jolla and Wolf, Matthew J. and van Duin, Adri C. T. and Hermansson, Kersti"
                      "doi" "10.1021/acs.jpcc.5b01597"
                      "eprint" "  https://doi.org/10.1021/acs.jpcc.5b01597 "
                      "journal" "The Journal of Physical Chemistry C"
                      "number" "24"
                      "pages" "13598-13609"
                      "recordkey" "SM_063950220736_000a"
                      "recordtype" "article"
                      "title" "ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles"
                      "url" "  https://doi.org/10.1021/acs.jpcc.5b01597 "
                      "volume" "119"
                      "year" "2015"}]
 "species" ["Ce" "O"]
 "title" "LAMMPS ReaxFF potential for Ce-O systems developed by Broqvist et al. (2015) v000"}