File: kimspec.edn

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{"content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/system/Cu-N-Ti#CuNTi)"
 "contributor-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
 "description" "A modified embedded atom method interatomic potential was developed to study semi-coherent metal/ceramic interfaces involving Cu, Ti, and N. A genetic algorithm was used to fit the model parameters to the physical properties of the materials. To accurately describe interfacial interactions and shear, two-dimensional generalized stacking fault energy profiles for relevant slip systems were selected as one of the major parameterization targets for the models. The models were applied to study semi-coherent Ti(0001)/TiN(111) and Cu(111)/TiN(111) systems. Ti/TiN was stable with misfits accommodated away from the interface. Cu/TiN, in contrast, was more stable with misfits at the interface. A spiral pattern in the misfit dislocation networks was observed away from the Cu/TiN interface, similar to the metal/metal (111) semi-coherent interfaces. The theoretical shear strength calculated for Ti/TiN when the misfits were several layers away from the interface and for Cu/TiN with the misfit at the chemical interface, had a reasonable agreement with the experiment."
 "developer" ["cd22c7aa-a59e-42ce-896b-fcec79497e6c"
              "b24ab481-6428-40a2-a115-dbbf0f82dceb"
              "f630faf2-6380-4420-bc4f-b66af6564971"
              "5258ab5c-6725-4c32-bb67-8a9eba5f92d8"
              "3db3990f-2c6f-44a1-bbb6-d2ade133788c"]
 "doi" "10.25950/2ae8728a"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_000"
 "kim-api-version" "2.2"
 "maintainer-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
 "model-driver" "MEAM_LAMMPS__MD_249792265679_000"
 "potential-type" "meam"
 "publication-year" "2021"
 "source-citations" [{"author" "Miraz, Abu Shama Mohammad and Dhariwal, Nisha and Meng, W.J. and Ramachandran, Bala R. and Wick, Collin D."
                      "doi" "10.1016/j.matdes.2020.109123"
                      "journal" "Materials & Design"
                      "month" ""
                      "note" ""
                      "number" ""
                      "pages" "109123"
                      "recordkey" "MO_122936827583_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Development and application of interatomic potentials to study the stability and shear strength of {T}i/{T}i{N} and {C}u/{T}i{N} interfaces"
                      "volume" "196"
                      "year" "2020"}]
 "species" ["Cu" "N" "Ti"]
 "title" "MEAM potential for Ti/TiN and Cu/TiN interfaces developed by Miraz et al. (2020) v000"}