786 Works

EMT potential for Ni developed by Jacobsen, Stolze, and Norskov (1996) v000

Jakob Schi√łtz
Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). Effective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms. The functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the...

EAM potential (cubic natural spline tabulation) for Ni developed by Angelo et al. (1995) modified by Dupuy for smooth derivatives v002

Ryan S. Elliott
EAM potential for Ni developed by Angelo et al. (1995). The potential was smoothed by Laurent Dupuy to obtain consistent and continuous derivatives.

EAM potential (cubic natural spline tabulation) for Al developed by Ercolessi and Adams (1994) v002

Ryan S. Elliott
This is an EAM 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.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Cu developed by Ackland et al. (1987) v005

Graeme J. Ackland
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. An...

EAM potential (LAMMPS cubic hermite tabulation) for the FeC system developed by Ackland and Hepburn (2008) v005

Graeme J. Ackland
Potential model for iron-carbon incorporation covalent bonding effects. At time of publication this was the only potential which binds properly to vacancies and NOT to interstitials. This gives it the right energetics in a dislocation core, and at a surface. Good clustering of C behavior and fct martensite. Solution energy -7.13eV, migration energy 0.89eV (i.e. diffuses more slowly than vacancies). Compatible with Ackland-Mendelev '04 iron.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the V-Fe system developed by Mendelev et al. (2007) v005

Mikhail I. Mendelev
We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms (those near the interstitial where the semicore levels are broadened) but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small...

EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Mendelev et al. (2003); Potential #2 v005

Mikhail I. Mendelev
Two procedures were developed to fit interatomic potentials of the embedded-atom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both procedures use perfect crystal and crystal defect data, the first procedure also employs the first-principles forces in a model liquid and the second procedure uses experimental liquid structure factor data. These additional types of information were incorporated to ensure more reasonable descriptions of atomic interactions at small...

EAM potential (LAMMPS cubic hermite tabulation) for Ag developed by Williams, Mishin and Hamilton (2006) v005

Yuri Mishin
A new embedded-atom method (EAM) potential has been constructed for Ag by fitting to experimental and first-principles data. The potential accurately reproduces the lattice parameter, cohesive energy, elastic constants, phonon frequencies, thermal expansion, lattice-defect energies, as well as energies of alternate structures of Ag.

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

Ryan S. Elliott
This is a Al 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 Fe by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004

Ryan S. Elliott
This is a Fe 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 Al by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v004

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 Al by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a Al 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 Pb by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a Pb 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 high-accuracy cutoff distance v004

Ryan S. Elliott
This is a K 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 Rb by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004

Ryan S. Elliott
This is a Rb 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....

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

A quadratic 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.

LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000

Sergey Starikov
Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal...

Verification Check of Dimer C1 Continuity v004

Determines whether a model has a continuous energy and first derivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)!) dimers for all possible species combinations. For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the...

Driver for the Lennard-Jones model uniformly shifted to have zero energy at the cutoff radius v004

This is a driver for the Lennard-Jones (LJ) 6-12 pair potential model, uniformly shifted by a constant value so as to have zero energy at the cutoff radius. The driver reads in the cutoff radius and the LJ parameters energy (in eV) and sigma (in Angstrom).

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

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.

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

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

Verification check for memory leaks using Valgrind v003

Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files....

ReaxFF potential for Zn-O-H systems developed by Raymand et al. (2008) v001

LAMMPS ReaxFF potential for Zn-O-H systems ('pair_style reax/c' with potential file ffield.reax.ZnOH2 and additional control and charge equilibration information). Based on QM calculations for Zn(s), ZnO(s), and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], ReaxFF parameters were generated for Zn-O and Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, O-Zn-Zn and Zn-O-H valence angle energies. QM calculations were performed for the four crystal polymorphs of the wurtzite, zincblende, rocksalt and caesium chloride structures (the structures are also...

LAMMPS ReaxFF potential for Ammonia Borane (B-H-N-O) developed by Weismiller et al. (2010) v001

LAMMPS ReaxFF potential for Ammonia Borane ('pair_style reax/c' with potential file ffield.reax.AB and additional controal and charge equilibration information). Quantum mechanical (QM) data were generated describing the single and (if relevant) double and triple bond dissociation for all B/N/O/H combinations. These data were used to derive initial ReaxFF bond parameters, and all calculations were performed using DFT with the B3LYP functional and the Pople 6-311G** basis set. The training set was then extended with QM...

LAMMPS ReaxFF potential for Fe-H-O systems developed by Aryanpour, van Duin, and Kubicki (2010) v001

LAMMPS ReaxFF potential for Fe-H-O systems ('pair_style reax/c' with potential file ffield.reax.Fe_O_C_H and additional control and charge equilibration information). The initial force field parameters for the Fe-Fe parameters were taken from an earlier force field development project on bulk-iron metal, based on DFT-calculations on antiferromagnetic BCC and FCC. The DFT data can be found in Ref 31 of the above-mentioned manuscript. The O/H parameters were taken from the ReaxFF bulk water description. The Fe/Fe and...

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