OpenKIM Username: nigelmarks
OpenKIM User ID: adbb4c66-2901-4647-9ac0-5cdd9ca64ad9
Description of Work —
The EDIP potential for carbon was developed with amorphous carbon in mind, but has since been applied to fullerenes, nanotubes, nanoporous carbon and nanodiamond. It contains a long-ranged repulsion but does not have a corresponding attractive term to capture van der Waals forces. It is available in both a stand-alone Fortran program, as well a LAMMPS module.
The potentials for oxide systems, namely SrTiO3, Sr(La)TiO3 and Y2Ti2O7, are conventional Buckingham-type potentials suitable for in packages such as DLPOLY, GULP and LAMMPS. All relevant parameters are available in publications. The only exception is the potential developed for MgO which follows the compressible ion formalism developed by Mark Wilson and Paul Madden. This requires a dedicated code.
C, SrTiO3, Sr(La)TiO3, Y2Ti2O7, MgO
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