{ "content-origin" "The model parameters have been extracted from Table 1 of the reference with DOI: 10.1039/C5CP02823J" "contributor-id" "8283ed9e-ec2a-491a-83e4-ec93eae4139e" "description" "A rigid-ion pair potential developed for CaO\u2013Al2O3\u2013SiO2 mixtures most commonly found in cement-clinker phases. The energy between two ions is partitioned into a long-range Coulombic interaction and a short-range one that describes Pauli repulsions and van der Waal\u2019s attractions. The short-range term is modelled by the Buckingham potential." "developer" [ "1f950e2b-798c-494f-b273-ead65bf53799" "014b03a3-e0e2-4487-9d86-eaee76fa6c3e" "ea80ac83-b7e1-427c-83b5-831217755f06" "2377f69a-dceb-4c3e-8948-0fcd501a94ce" ] "doi" "10.25950/de76655f" "domain" "openkim.org" "executables" [] "extended-id" "Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000" "kim-api-version" "2.2" "maintainer-id" "8283ed9e-ec2a-491a-83e4-ec93eae4139e" "potential-type" "buckingham" "publication-year" "2023" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "buck/coul/long" "source-citations" [ { "author" "A. A. Freitas and R. L. Santos and R. Cola\\co and R. Bay\\~ao Horta and J. N. Canongia Lopes" "doi" "10.1039/C5CP02823J" "journal" "Physical Chemistry Chemical Physics" "month" "June" "pages" "18477-18494" "recordkey" "SM_154093256665_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "From lime to silica and alumina: systematic modeling of cement clinkers using a general force-field" "volume" "17" "year" "2015" } ] "species" [ "Si" "Ca" "O" "Al" ] "title" "LAMMPS Buckingham potential for CaO\u2013Al2O3\u2013SiO2 systems developed by Freitas et al. (2015) v000" }