{ "content-origin" "LAMMPS package 22-Sep-2017" "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" "description" "The lammps file for this potential points to the citation referenced herein. The appendix of that paper includes details of EAM potentials for several elements, including Cu and Ta.\n\nAbstract of the paper:\n\nRecent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions." "developer" [ "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407" "a39d6555-77d5-4218-938a-46d85fdb87e0" "9c7f7c1d-ab71-4d41-8492-0b4d50c59ee7" ] "doi" "10.25950/5f82e9c9" "domain" "openkim.org" "extended-id" "Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000" "kim-api-version" "2.1" "maintainer-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" "potential-type" "polymorphic" "publication-year" "2019" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "polymorphic" "source-citations" [ { "author" "Zhou, X. W. and Johnson, R. A. and Wadley, H. N. G." "doi" "10.1103/physrevb.69.144113" "journal" "Physical Review B" "month" "apr" "number" "14" "publisher" "American Physical Society ({APS})" "recordkey" "SM_453737875254_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Misfit-energy-increasing dislocations in vapor-deposited {CoFe}/{NiFe} multilayers" "url" "https://doi.org/10.1103/physrevb.69.144113" "volume" "69" "year" "2004" } ] "species" [ "Cu" "Ta" ] "title" "LAMMPS EAM potential for the Cu-Ta system developed by Zhou et al. (2004) and implemented using the polymorphic framework of Zhou et al. (2015) v000" }