{"content-origin" "Files are provided by Collin D. Wick (Louisiana Tech University) on Feb 4, 2021, and posted with his permission." "contributor-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77" "description" "Interatomic potentials for pure Ti and Al and binary TiAl were developed utilizing the second nearest neighbor modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This parametrization was carried out using a newly developed optimization procedure that combined a fitness function's simple minimization with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl's surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface." "developer" ["fb8f6c18-281c-45ca-bdde-e7e73274d13c" "5258ab5c-6725-4c32-bb67-8a9eba5f92d8" "3db3990f-2c6f-44a1-bbb6-d2ade133788c"] "doi" "10.25950/b3c76733" "domain" "openkim.org" "executables" [] "extended-id" "MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001" "kim-api-version" "2.2" "maintainer-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77" "model-driver" "MEAM_LAMMPS__MD_249792265679_001" "potential-type" "meam" "publication-year" "2021" "source-citations" [{"author" "Sun, Shoutian and Ramachandran, Bala R. and Wick, Collin D." "doi" "10.1088/1361-648x/aaa52c" "journal" "Journal of Physics: Condensed Matter" "month" "Jan" "note" "" "number" "7" "pages" "075002" "recordkey" "MO_022920256108_001a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Solid, liquid, and interfacial properties of {TiAl} alloys: parameterization of a new modified embedded atom method model" "volume" "30" "year" "2018"}] "species" ["Ti" "Al"] "title" "MEAM potential for TiAl alloys developed by Sun et al. (2018) v001"}