{ "contributor-id" "8283ed9e-ec2a-491a-83e4-ec93eae4139e" "description" "A rigid-ion potential based on the Born model of ionic solids to describe the potential energy of CeO2 systems. The energy between two ions is calculated by partitioning the energy into long-range Coulombic interactions and short-range interactions that approximate Pauli repulsions and van der Waal\u2019s attractions between ions. The short-range term used is the Buckingham potential. The Ce-Ce interactions are considered to be purely coulombic due to their small radii compared with anions." "developer" [ "cc300dbb-4b26-4714-a56e-8d0124cef7c7" "04fc3400-61ee-40cc-a174-3e8c42d7041f" "6635a531-2f68-4837-a24c-d4ba543bc868" "7bd59511-9d13-4950-be20-21e10746feb0" "17b9c315-ac3c-4523-9162-b127c59fb00e" "8fc4f74f-a194-4339-88c2-e214981c2687" ] "doi" "10.25950/f4bffc55" "domain" "openkim.org" "executables" [] "extended-id" "Sim_LAMMPS_Buckingham_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000" "funding" [ { "award-number" "814572" "award-title" "Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology (NanoSolveIT)" "award-uri" "https://cordis.europa.eu/project/id/814572" "funder-name" "EU H2020" } ] "implementer" [ "8283ed9e-ec2a-491a-83e4-ec93eae4139e" "3c20a9f6-e1ec-43ae-aedc-9d489d81802b" ] "kim-api-version" "2.2" "maintainer-id" "8283ed9e-ec2a-491a-83e4-ec93eae4139e" "potential-type" "buckingham" "publication-year" "2021" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "buck/coul/long" "source-citations" [ { "author" "Arima, T. and Yamasaki, S. and Torikai, S. and Idemitsu, K. and Inagaki, Y. and Degueldre, C." "doi" "10.1016/j.jallcom.2005.02.041" "journal" "Journal of Alloys and Compounds" "number" "1-2" "pages" "296-303" "recordkey" "SM_328512278696_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Molecular dynamics simulation of zirconia-based inert matrix fuel" "volume" "398" "year" "2005" } ] "species" [ "Ce" "O" ] "title" "LAMMPS Buckingham potential for CeO2 developed by Arima et al (2005) v000" }