{"contributor-id" "e397b507-e987-4c7f-8b6a-1359bf4970cd" "description" "This Test Driver computes the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. First, it generates several periodic atomistic supercells containing a dislocation dipole. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Finally, after checking the independence of the results from the simulation cell geometry, the dislocation core energies are determined for each dislocation core radius.\n\nNOTE: This driver has only been tested for bcc crystals thus far." "developer" ["e397b507-e987-4c7f-8b6a-1359bf4970cd" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77" "4d62befd-21c4-42b8-a472-86132e6591f3" "2b17a7c4-c95c-4fc0-8016-6722bc09ca06" "326963bd-0124-49c5-a68a-9992be702950" "360c0aed-48ce-45f6-ba13-337f12a531e8"] "doi" "10.25950/448d3963" "domain" "openkim.org" "executables" ["runner"] "extended-id" "DislocationCoreEnergyCubic__TD_452950666597_001" "kim-api-version" "2.0" "maintainer-id" "e397b507-e987-4c7f-8b6a-1359bf4970cd" "properties" ["tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt"] "publication-year" "2021" "simulator-name" "LAMMPS" "source-citations" [{"author" "He, Sicong and Overly, Emma and Bulatov, Vasily and Marian, Jaime and Cereceda, David" "doi" "10.1103/PhysRevMaterials.3.103603" "journal" "Physical Review Materials" "number" "10" "pages" "103603" "publisher" "American Physical Society" "recordkey" "TD_452950666597_001a" "recordtype" "article" "title" "Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals" "volume" "3" "year" "2019"} {"author" "Bertin, N. and Cai, W. and Aubry, S. and Bulatov, V. V." "doi" "10.1103/PhysRevMaterials.5.025002" "issue" "2" "journal" "Physical Review Materials" "numpages" "14" "pages" "025002" "publisher" "American Physical Society" "recordkey" "TD_452950666597_001b" "recordtype" "article" "title" "Core energies of dislocations in bcc metals" "volume" "5" "year" "2021"}] "title" "Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v001"}