{ "contributor-id" "d46e7492-a4b9-429d-a021-d18cb660821a" "description" "Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. This potential, which uses very few parameters, should be useful, particularly for surface studies." "developer" [ "fda36484-bab9-4407-8bff-ebe553eb13bc" "8044f4cc-b7e2-4f42-805e-31161ff963c1" ] "disclaimer" "In the source article, Khor-Das Sarma state that the summation of the three-body term is \"to be carried out only over nearest-neighbor atoms whose bonds ik are nearest bonds of ij (i.e., when theta_jik-theta_i, is small).\" Since no details are provided on how this was implemented in practice, this model driver does not include this constraint. This is likely to affect the predictions of the model away from the ground state." "doi" "10.25950/b2df2fd7" "domain" "openkim.org" "executables" [] "extended-id" "ThreeBodyBondOrder_KDS__MD_697985444380_000" "implementer" [ "d46e7492-a4b9-429d-a021-d18cb660821a" "4d62befd-21c4-42b8-a472-86132e6591f3" ] "kim-api-version" "2.0" "maintainer-id" "d46e7492-a4b9-429d-a021-d18cb660821a" "publication-year" "2019" "source-citations" [ { "author" "Khor, K. E. and Das Sarma, S." "doi" "10.1103/PhysRevB.38.3318" "issue" "5" "journal" "Phys. Rev. B" "pages" "3318--3322" "recordkey" "MD_697985444380_000a" "recordtype" "article" "title" "Proposed universal interatomic potential for elemental tetrahedrally bonded semiconductors" "volume" "38" "year" "1988" } ] "title" "Three-body bond-order potential by Khor and Das Sarma (1988) v000" }