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  • This is a Na Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. 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.
    Data Types:
    • Software/Code
  • A quadratic spectral neighbor analysis potential for Ni. The potential is trained against diverse and large materials data, including bulk fcc Ni, strained fcc Ni, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, vacancy-containing structures, surfaces. The potential gives accurate predictions of structural energies, forces, elasticity, lattice parameters, vacancy formation energy, vacancy migration barrier, equation-of-state, phonon.
    Data Types:
    • Software/Code
  • Lennard-Jones (LJ) parameterization for Kr. The LJ parameters epsilon and sigma are due to Bernardes (1958). The cutoff radius is set so that phi(rcut)=tol*|phi(rmin)|, where phi(r) is the LJ potential, 'rcut' is the cutoff radius, 'rmin' is the radius at which phi(r) is a minimum, and 'tol' is a small number. Here 'tol' is taken to be 1.e-3 for a "medium-precision". See the parameter file (.params) for more details.
    Data Types:
    • Software/Code
  • This is a Ne Morse Model Parameterization by Glyde (1970).
    Data Types:
    • Software/Code
  • A spectral neighbor analysis potential for Nb-Mo-Ta-W chemistries. The potential is trained against diverse and large materials data, including undistorted ground state structures for Nb, Mo, Ta, W; distorted structures constructed by applying different strains to a bulk supercell; surface structures of elemental structures; solid solution random binary structures; special quasi-random structures for ternary and quaternary systems; ab-initio molecular dynamics (AIMD) simulated random structures at different temperatures for elementary bulk and special quasi-random structures. The potential gives accurate predictions of structural energies, forces, elasticity, lattice parameters, free energies, melting point, surface energies, generalized stacking fault energies, dislocation core structures, critical resolved shear stress of screw and edge dislocations. It can also successfully predict the short-range order and segregation effects in the multi-principal element NbMoTaW alloy.
    Data Types:
    • Software/Code
  • LAMMPS ReaxFF potential for hydrocarbon oxidation (C-H-O) ('pair_style reax/c' with potential file ffield.reax.cho). To obtain the H/C/O compound data required to extend the hydrocarbon-training set, DFT calculations were performed on the dissociation energies for various bonds containing carbon, oxygen, and hydrogen. The ground state structure was obtained through full geometry optimization. Dissociation curves were calculated by constraining only the bond length of interest and re-optimization of the remaining internal coordinates. Optimization was also performed for the various angles and torsions associated with C/H/O interactions.
    Data Types:
    • Software/Code
  • This is a Na Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance. 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.
    Data Types:
    • Software/Code
  • This is a Fe Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. 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.
    Data Types:
    • Software/Code
  • This is a Ag Morse Model Parameterization by Girifalco and Weizer using a low-accuracy cutoff distance. 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.
    Data Types:
    • Software/Code
  • Lennard-Jones (LJ) parameterization for Ne. The LJ parameters epsilon and sigma are due to Bernardes (1958). The cutoff radius is set so that phi(rcut)=tol*|phi(rmin)|, where phi(r) is the LJ potential, 'rcut' is the cutoff radius, 'rmin' is the radius at which phi(r) is a minimum, and 'tol' is a small number. Here 'tol' is taken to be 1.e-4 for a "high-precision". See the parameter file (.params) for more details.
    Data Types:
    • Software/Code