× Updated! Potentials that share interactions are now listed as related models.
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the F interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

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Notes: Listing found at https://openkim.org.
Citation: X.W. Zhou, F.P. Doty, and P. Yang (2011), "Atomistic simulation study of atomic size effects on B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) crystal stability of binary ionic compounds", Computational Materials Science, 50(8), 2470-2481. DOI: 10.1016/j.commatsci.2011.03.028.
Abstract: Ionic compounds exhibit a variety of crystal structures that can critically affect their applications. Traditionally, relative sizes of cations and anions have been used to explain coordination of ions within the crystals. Such approaches assume atoms to be hard spheres and they cannot explain the observed structures of some crystals. Here we develop an atomistic method and use it to explore the structure-determining factors beyond the limitations of the hard sphere approach. Our approach is based upon a calibrated interatomic potential database that uses independent intrinsic bond lengths to measure atomic sizes. By carrying out extensive atomistic simulations, striking relationships among intrinsic bond lengths are discovered to determine the B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) structure of binary ionic compounds.

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Xiaowang Zhou (Sandia)
Date Created: October 5, 2010 | Last updated: June 09, 2022