{ "content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Cs.html)" "content-other-locations" "http://homepages.ed.ac.uk/graeme/moldy/moldy.html" "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "description" "Finnis-Sinclair potential for Cs developed by Nichol and Ackland (2016) fitted precisely to cohesive and vacancy energies, elastic moduli, the lattice parameter, and crystal stability. Remarkably good agreement with the experimental melting temperature is obtained by simulating the equilibration of solid and liquid samples in thermal contact at ambient pressure. No forces or finite-temperature properties are included in the fit, so this demonstrates a surprisingly high level of intrinsic transferability in this simple potential. Currently, there are few potentials available for the alkali metals, so in addition to demonstrating trends in behavior, we expect that the potential will be of broad general use. \n\nAccording to the developer Graeme Ackland (as reported by the NIST IPRP) version 2 addresses a spurious oscillation period in the tabulated r*phi function that influenced measurements, most notably static elastic constant evaluations." "developer" [ "372ae95a-7a22-4956-92ad-e048870e561b" "c3e36b7f-82b0-46cb-9af3-94f80655331e" ] "doi" "10.25950/22f9dbd5" "domain" "openkim.org" "extended-id" "EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_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" "Nichol, A. and Ackland, G. J." "doi" "10.1103/PhysRevB.93.184101" "issue" "18" "journal" "Phys. Rev. B" "pages" "184101" "recordkey" "MO_144828415103_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Property trends in simple metals: An empirical potential approach" "volume" "93" "year" "2016" } ] "species" [ "Cs" ] "title" "Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Cs developed by Nichol and Ackland (2016), version 2 refitted for better elastic constants v000" }