722 Works

EAM Model Driver for tabulated potentials with clamped quintic spline interpolation v003

Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS, except that (1) it uses quintic clamped splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding...

EAM potential (clamped quintic tabulation) for Al developed by Ercolessi and Adams (1994) v002

Ryan S. Elliott
This is an EAM_Dynamo parameterization for pure aluminum due to F. Ercolessi and J. B. Adams. The potential was developed using the "force-matching method", which includes forces from first-principles calculations in the fitting data base. The potential was fitted to properties of face-centered cubic (fcc) crystals.

Four-body Mistriotis-Flytzanis-Farantos (MFF) model driver v001

Amit K Singh
Four-body Mistriotis-Flytzanis-Farantos (MFF) model driver. This potential is based on a modified Stillinger-Weber form with an additional four-body term. This functional form was originally developed for silicon, where the four-body terms were necessary to obtain the correct melting temperature and the geometry and energies of small clusters. This driver supports up to two species types.

Morse potential (shifted) for Ca by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v002

Ryan S. Elliott
This is a Ca 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 Ba by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v002

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 Cu by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v002

Ryan S. Elliott
This is a Cu 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 Fe by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v002

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 K by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v002

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....

Morse potential (shifted) for Ni by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v002

Ryan S. Elliott
This is a Ni 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 medium-accuracy cutoff distance v002

Ryan S. Elliott
This is a Ca 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 Ni by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v002

Ryan S. Elliott
This is a Ni 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....

Stillinger-Weber Model Driver for Monolayer MX2 systems v001

This is a three-body Stillinger-Weber potential model driver for transition metal dichalcogenide (TMD) monolayers of the form MX_2, with M a transition metal atom (Mo, W etc.) and X a chalcogen atom (S, Se or Te).

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v005

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ag developed by Ackland et al. (1987), version 2 refitted for radiation studies v000

Finnis-Sinclair potential for Ag developed by Ackland et al. (1987). The total energy is regarded as consisting of a pair-potential part and a many body cohesive part. Both these parts are functions of the atomic separations only and are represented by cubic splines, fitted to various bulk properties. Using this potential, point defects, surfaces (including the surface reconstructions) and grain boundaries have been studied and satisfactory agreement with available experimental data has been found. In...

EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Liu et al. (1999) v000

EAM potential for the Al-Cu system developed by Liu et al. (1999). The potential was used to study electromigration in Al-Cu interconnects.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Fe developed by Marinica (2011) v000

Finnis-Sinclair potential for Fe developed by Marinica (2011) in EAM format.

EAM potential (LAMMPS cubic hermite tabulation) for Ag developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000

An EAM potential for Ti developed by Zhou, Johnson, and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential.

EAM potential (LAMMPS cubic hermite tabulation) for Cu developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000

An EAM potential for Cu developed by Zhou, Johnson, and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential distributed with LAMMPS (available in OpenKIM, see https://openkim.org/cite/MO_380822813353_000).

EAM potential (LAMMPS cubic hermite tabulation) for Mg developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000

An EAM potential for Al developed by Zhou, Johnson, and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential.

EAM potential (LAMMPS cubic hermite tabulation) for Ni developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000

An EAM potential for Ni developed by Zhou, Johnson, and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential.

EAM potential (LAMMPS cubic hermite tabulation) for Pb developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000

An EAM potential for Pb developed by Zhou, Johnson, and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Ni-Zr system developed by Wilson and Mendelev (2015) v000

A Finnis-Sinclair potential by Wilson and Mendelev (2015) for the Ni–Zr alloy was developed that well reproduces the material properties required to model solid-liquid interfaces (SLIs) in the Ni50.0Zr50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni50.0Zr50.0 alloy is B33 (apart from a small fraction of point defects), in agreement with the experimental phase diagram. The SLI properties obtained using the developed potential exhibit...

Verification check of support for periodic boundary conditions v001

Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well...

Verification check of invariance with respect to atom permutations (permutation symmetry) v001

Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and...

EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Chamati et al. (2006) v000

EAM potential for Fe developed by Chamati et al. (2006) by fitting to both experimental and first-principles results. The potential reproduces with satisfactory accuracy the lattice properties, surface energies and point defect energies for both BCC and the high temperature FCC phases of the metal. The potential was used in tandem with molecular-dynamics simulations to calculate the thermal expansion of both BCC-Fe and FCC-Fe, the phonon dispersion curves, mean-square displacements and surface relaxations of the...

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