Interatomic Potentials Repository

× Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

× Updated! Potentials that share interactions are now listed as related models.

2015--Elliott-R-S-Akerson-A--Sr

Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Sr 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.

OpenKIM (MO_959249795837)

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):

KIM page LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
DOI 10.25950/962b4967

1959--Girifalco-L-A-Weizer-V-G--Sr

Citation: L.A. Girifalco, and V.G. Weizer (1959), "Application of the Morse Potential Function to Cubic Metals", Physical Review, 114(3), 687-690. DOI: 10.1103/physrev.114.687.

Abstract: The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.

OpenKIM (MO_801083489225)

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "low cutoff" variation.
Link(s):

KIM page Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_004
DOI 10.25950/ba2e932e

OpenKIM (MO_964297938209)

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "medium cutoff" variation.
Link(s):

KIM page Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_004
DOI 10.25950/3e537cec

OpenKIM (MO_497591319122)

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "high cutoff" variation.
Link(s):

KIM page Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_004
DOI 10.25950/ffa6e489