File: kimspec.edn

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{"creator" "Ronald E. Miller"
 "content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Ti.html#Ti-O)"
 "content-other-locations" "Also provided with the LAMMPS release of 22-Sept-2017"
 "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333"
 "description" "Ti-O cubic spline potential where O is in the dilute limit. \n\nModeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization algorithm based on Bayesian sampling is applied to obtain an optimal potential for a specific testing set of density functional data. A parallel genetic algorithm minimizes the sum of logistic function evaluations of the testing set predictions. We test the transferability of the potential model against oxygen interstitials in HCP titanium, transition barriers between oxygen interstitial sites, and oxygen in the titanium prismatic stacking fault. The potential predicts that the interaction between oxygen and a screw dislocation core is weak and short-ranged.\n\nNotes: This file was sent to the NIST IPRP by Prof. Dallas Trinkle (Univ. of Illinois) on 9 Aug. 2016 and posted with his permission. This version corrects an issue by removing an extra comment line that was not compatible with the LAMMPS MEAM/spline code (distributed with LAMMPS package). The reference information was also updated at the same time. Prof. Trinkle said that this potential is specifically intended for dilute oxygen in titanium as there's no oxygen-oxygen interaction. \""
 "doi" "10.25950/a3d72fec"
 "domain" "openkim.org"
 "extended-id" "Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000"
 "kim-api-version" "2.1"
 "maintainer-id" "fa1c5480-8f03-4349-95c1-96c205a7a333"
 "simulator-potential" "meam/spline"
 "potential-type" "meam"
 "publication-year" "2019"
 "simulator-name" "LAMMPS"
 "source-citations" [{"author" "Zhang, Pinchao and Trinkle, Dallas R."
                      "doi" "10.1016/j.commatsci.2016.07.039"
                      "journal" "Computational Materials Science"
                      "month" "nov"
                      "pages" "204--210"
                      "publisher" "Elsevier {BV}"
                      "recordkey" "SM_513612626462_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "A modified embedded atom method potential for interstitial oxygen in titanium"
                      "url" "https://doi.org/10.1016/j.commatsci.2016.07.039"
                      "volume" "124"
                      "year" "2016"}]
 "species" ["O" "Ti"]
 "title" "LAMMPS MEAM potential for the Ti-O system developed by Zhang and Trinkle (2016) v000"}