{ "content-origin" "LAMMPS package 22-Sep-2017" "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" "description" "A description of the martensitic transformations between the alpha, beta, and omega phases of titanium that includes nucleation and growth requires an accurate classical potential. Optimization of the parameters of a modified embedded atom potential to a database of density-functional calculations yields an accurate and transferable potential as verified by comparison to experimental and density-functional data for phonons, surface and stacking fault energies, and energy barriers for homogeneous martensitic transformations. Molecular-dynamics simulations map out the pressure-temperature phase diagram of titanium. For this potential the martensitic phase transformation between a and 8 appears at ambient pressure and 1200 K, between alpha and omega at ambient conditions, between beta and omega at 1200 K and pressures above 8 GPa, and the triple point occurs at 8 GPa and 1200 K. Molecular-dynamics explorations of the kinetics of the martensitic alpha-omega transformation show a fast moving interface with a low interfacial energy of 30 meV/angstrom(2). The potential is applicable to the study of defects and phase transformations of Ti." "developer" [ "3c9fcc52-c8b0-4b24-af3c-693e56879db0" "44969c60-361d-4f11-87b8-6a5e35597d34" "57339548-c8c4-4b8b-a24b-6cecf2787096" "12bdc01d-6ee6-4c3e-adcf-4d4ce7cf37ae" "ce543564-0807-45d9-bccc-e81d0caee415" ] "doi" "10.25950/8ee843a4" "domain" "openkim.org" "extended-id" "Sim_LAMMPS_MEAM_HennigLenoskyTrinkle_2008_Ti__SM_318953488749_000" "kim-api-version" "2.1" "maintainer-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" "potential-type" "meam" "publication-year" "2019" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "meam/spline" "source-citations" [ { "author" "Hennig, R. G. and Lenosky, T. J. and Trinkle, D. R. and Rudin, S. P. and Wilkins, J. W." "doi" "10.1103/physrevb.78.054121" "journal" "Physical Review B" "month" "aug" "number" "5" "publisher" "American Physical Society ({APS})" "recordkey" "SM_318953488749_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Classical potential describes martensitic phase transformations between the$\\upalpha$, $\\upbeta$, and$\\upomega$titanium phases" "url" "https://doi.org/10.1103/physrevb.78.054121" "volume" "78" "year" "2008" } ] "species" [ "Ti" ] "title" "LAMMPS MEAM potential for Ti developed by Hennig et al. (2008) v000" }