{ "content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U)" "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "description" "Interaction for both pure Al and Al\u2013U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al\u2013U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence." "developer" [ "0dedf1c9-1472-4cd7-9f95-d5df86fa687d" "c3353333-3d98-4ede-9438-f31f6af656c1" ] "doi" "10.25950/cab2388d" "domain" "openkim.org" "extended-id" "Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000" "kim-api-version" "2.1" "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "potential-type" "meam" "publication-year" "2019" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "meam/c" "source-citations" [ { "author" "Pascuet, M.I. and Fern\u00e1ndez, J.R." "doi" "10.1016/j.jnucmat.2015.09.030" "journal" "Journal of Nuclear Materials" "pages" "229--239" "recordkey" "SM_721930391003_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "{A}tomic interaction of the {MEAM} type for the study of intermetallics in the {A}l\u2013{U} alloy" "volume" "467" "year" "2015" } ] "species" [ "Al" "U" ] "title" "LAMMPS MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v000" }