738 Works

EAM potential (IMD tabulation) for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential A v003

Daniel Schopf
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in...

EAM Model Driver with quintic Hermite 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 Hermite splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding...

EDIP model for Ge developed by Belko, Gusakov and Dorozhkin (2010) v001

EDIP model for Ge developed by Belko, Gusakov and Dorozhkin (2010) for molecular dynamics simulation of point defects. This is a general purpose potential for studying a wide array of bulk structures and defects in germanium.

EDIP model for Si developed by Justo et al. (1998) v002

Daniel S. Karls
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with theoretically motivated functional forms that capture chemical and physical trends as explained in a companion paper. The numerical parameters in the functional form are obtained by fitting to a set of ab initio results from quantum-mechanical calculations based on density-functional theory...

Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003

Ryan S. Elliott
This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only "like-like" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file...

Lennard-Jones model (shifted) for Ar with parameters from Bernardes (1958) (high precision cutoff) v003

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-4 for a "high-precision". See the parameter file (.params) for more details.

Lennard-Jones model (shifted) for Xe with parameters from Bernardes (1958) (low precision cutoff) v003

Lennard-Jones (LJ) parameterization for Xe. 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 Ar with parameters from Bernardes (1958) (medium precision cutoff) v003

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-3 for a "medium-precision". See the parameter file (.params) for more details.

Driver for the Lennard-Jones pair potential smoothed using a quadratic function v001

Nikhil Chandra Admal
This is a driver for a smoothed Lennard-Jones (LJ) 6-12 pair potential. A quadratic function is added to the standard LJ potential so that the resulting potential function and its derivative are zero at the cutoff radius. The driver is written in Fortran 2003.

MFF potential for Si developed by Mistriotis, Flytzanis and Farantos (1989) v001

Amit K Singh
An interatomic potential for silicon is proposed, which is a significant improvement over the Stillinger-Weber model. This potential is valid for clusters with more than six atoms, where pi-bonding is not significant because of the large degree of coordination. Guided by ab initio electronic calculations, we introduced four-body interactions to the potential, which were essential to give good agreement with the melting point of the crystal and the geometries and the energies of the ground...

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

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

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

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

Ryan S. Elliott
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....

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

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

Ryan S. Elliott
This is a W 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 pair potential with sigmoidal smoothing at cutoff v001

Hao Xu
This Model Driver implements a logistic function as the cutoff for the Morse pair potential. It takes five parameters: (1) the cutoff separation in angstroms, (2) the logistic Width, (3) the epsilon parameter in eV, (4) the C parameter in inverse angstroms, and (5) the equilibrium pair separation 'Rzero' in angstroms.

Ab initio ground state He+He Interaction potential developed by Hellmann et al. (2007) v002

Nicholas R Lewkow
Ab initio interaction potential for H+He, both in their electronic ground state based on the Tang-Toennies form.

Linear thermal expansion coefficient of a cubic crystal structure

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

EAM potential (LAMMPS cubic hermite tabulation) for Au developed by Ackland et al. (1987) v000

Ronald E. Miller
This version includes close-range repulsion to make the potential more robust for radiation studies. It was submitted by G.J. Ackland the the NIST IPRP on 10 Oct. 2017.

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

Finnis-Sinclair potential for Ni 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...

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Zr developed by Ackland et al. (1995), version 2 with short-range repulsion for radiation studies v000

Finnis-Sinclair potential by Ackland et al. (1995) for the h.c.p. metal α-zirconium using the same methodology as that used by Ackland for α-titanium. The repulsive pair part of the potential has been constructed so that the model can be employed for simulating atomic collisions. The favoured self-interstitial configurations are the 〈1120〉crowdion and split defects, and they are highly mobile in the basal plane. The energy of surfaces is not strongly dependent on the crystallographic orientation,...

EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) v000

EAM potential for the ternary Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in earlier work by Bonny et al.. As a first validation, the potential is used...

EAM potential (LAMMPS cubic hermite tabulation) for the Nb-Ti-Al system developed by Farkas and Jones (1996) v000

Interatomic potentials of the embedded-atom type were developed for the Nb-Al system via an empirical fitting to the properties of A15 Nb_3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for the same properties in the phase. A second interatomic potential was developed for the Nb-Ti system via a fitting to the lattice parameters and thermodynamic properties of the disordered BCC phase. The Al...

EAM potential (LAMMPS cubic hermite tabulation) for Ni (Universal3) developed by Foiles, Baskes, and Daw (1986) v000

This Ni EAM potential parameter file "Ni_u3.eam" was obtained from the LAMMPS distribution and is dated 2007-06-11. It is the "universal 3" potential from the paper by Foiles, Baskes, and Daw.

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