106 Works

Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v000

This Test Driver computes the dislocation core energy of a cubic crystal at zero temperature and a given stress state for a specified dislocation core cut-off radius. First, it generates several periodic atomistic supercells containing a dislocation dipole. The dipole distance of these supercells range from 10*c1 to 50*c1, where c1 is one of the unit vectors in the periodic supercell. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular elasticity...

Finnis-Sinclair potential for the Fe-Ni-Cr system developed by Mendelev et al. (2020) v000

Mikhail Mendelev
The potential was developed to simulate the plastic deformation in austenitic steels. All pure element have correct melting temperatures. The Ni part is new and different from the Ni potential published in [M.I. Mendelev, M.J. Kramer, S.G. Hao, K.M. Ho and C.Z. Wang, Phil. Mag 92, 4454-4469 (2012), KIM item https://doi.org/10.25950/ebd6cbc4 ]. The Fe part can be used to simulate the fcc phase and the fcc-bcc transition.

A spectral neighbor analysis potential for Cu developed by Xiangguo Li (2019) v000

A spectral neighbor analysis potential for Cu. The potential is trained against diverse and large materials data, including bulk fcc Cu, strained fcc Cu, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, surfaces, strained melted structures. The potential gives accurate predictions of structural energies, forces, elasticity, lattice parameters, vacancy migration barrier, equation-of-state, phonon, free energies, melting point, and surface energies.

A quadratic spectral neighbor analysis potential for Si developed by Yunxing Zuo v000

A quadratic spectral neighbor analysis potential for Si. The potential is trained against diverse and large materials data, including bulk diamond Si, strained diamond Si, 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 migration energy, equation-of-state, phonon.

A spectral neighbor analysis potential for Ge developed by Yunxing Zuo v000

A spectral neighbor analysis potential for Ge. The potential is trained against diverse and large materials data, including bulk diamond Ge, strained diamond Ge, 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, equation-of-state, phonon.

LAMMPS ReaxFF potential for reactions between hydrocarbons and vanadium oxide clusters (C-H-O-V) developed by Chenoweth et al. (2008) v001

LAMMPS ReaxFF potential for C-H-O-V systems ('pair_style reax/c' with potential file ffield.reax.V_O_C_H and additional control and charge equilibration information). The force field parameters were fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters. In addition, the training set contains charge distributions for small vanadium oxide clusters and the stabilities of condensed-phase systems including...

LAMMPS ReaxFF potential for RDX (C-H-N-O) systems developed by Strachan et al. (2003) v001

LAMMPS ReaxFF potential for RDX (C-H-N-O) systems ('pair_style reax/c' with potential file ffield.reax.rdx and additional control and charge equilibration information). The parameters of the nitramine ReaxFF are based on a large number of ab initio QM calculations. Over 40 reactions and over 1600 equilibrated molecules have been used; they are designed to characterize the atomic interactions under various environments likely and unlikely high energy each atom can encounter. The training set contains bond breaking and...

Morse pair potential shifted to zero energy at cutoff separation v004

Ryan S. Elliott
This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.

Verification check of thread safety v004

This verification check examines whether a model called in parallel by multiple threads gives the same results as when called sequentially. A number `num_configs` (preset in the code) of configurations is generated, each containing a different number of atoms based on a randomly distorted, periodic, face-centered cubic (fcc) structure containing a random distribution of all atoms supported by the model. Configurations used for testing are provided as auxiliary files. The energy and forces for each...

Morse potential (shifted) for Ag by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004

Ryan S. Elliott
This is a Ag Morse Model Parameterization by Girifalco and Weizer (1959) using a high-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....

Morse potential (shifted) for Ag by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
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...

Morse potential (shifted) for Ba by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a Ba 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....

Morse potential (shifted) for Mo by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a Mo 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....

Morse potential (shifted) for Cr by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v004

Ryan S. Elliott
This is a Cr 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....

Morse potential (shifted) for W by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004

Ryan S. Elliott
This is a W Morse Model Parameterization by Girifalco and Weizer (1959) using a high-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....

Morse potential (shifted) for K by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a K 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....

Lennard-Jones model (shifted) for Ar with parameters from Bernardes (1958) (low precision cutoff) v004

Lennard-Jones (LJ) parameterization for Ar. 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-2 for a "low-precision". See the parameter file (.params) for more details.

Lennard-Jones model (shifted) for Ne with parameters from Bernardes (1958) (low precision cutoff) v004

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-2 for a "low-precision". See the parameter file (.params) for more details.

A quadratic spectral neighbor analysis potential for Ge developed by Yunxing Zuo v000

A quadratic spectral neighbor analysis potential for Ge. The potential is trained against diverse and large materials data, including bulk diamond Ge, strained diamond Ge, 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 migration energy, equation-of-state, phonon.

A spectral neighbor analysis potential for Cu developed by Yunxing Zuo v000

A spectral neighbor analysis potential for Cu. The potential is trained against diverse and large materials data, including bulk fcc Cu, strained fcc Cu, 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, equation-of-state, phonon.

A spectral neighbor analysis potential for Nb-Mo-Ta-W developed by Xiangguo Li (2019) v000

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...

A quadratic spectral neighbor analysis potential for Li developed by Yunxing Zuo v000

A quadratic spectral neighbor analysis potential for Li. The potential is trained against diverse and large materials data, including bulk bcc Li, strained bcc Li, 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, equation-of-state, phonon.

A spectral neighbor analysis potential for Li developed by Yunxing Zuo v000

A spectral neighbor analysis potential for Li. The potential is trained against diverse and large materials data, including bulk bcc Li, strained bcc Li, 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, equation-of-state, phonon.

Morse potential (shifted) for Fe by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
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....

Morse potential (shifted) for Ca by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a Ca 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....

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