638 Works

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 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.

A dropout uncertainty neural network (DUNN) model driver v000

A dropout uncertainty neural network (DUNN) potential model driver, which supports running in both fully-connected mode and dropout mode. The DUNN can be used easily to quantify the uncertainty in atomistic simulations and determine the transferability of potential.

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...

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).

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ni solidification developed by Mendelev et al. (2012) v05

Mikhail I. Mendelev
An EAM potential designed to simulate the solidification in Ni. This is part of a Ni-Zr potential described in the source citation.

EAM potential (LAMMPS cubic hermite tabulation) for Be developed by Agrawal et al. (2013) v000

We present an embedded atom method (EAM) potential for hexagonal beryllium, with a pair function in the form of a Morse potential and a Johnson embedding function with exponential electron density. The cohesive energy, elastic constants, lattice parameters and relaxed vacancy formation energy were used to fit the potential. The fitted-potential was validated by a comparison to first-principles and, wherever available, experimental results for the lattice energies of various crystal structures: vacancy cluster, interstitial formation...

Stillinger-Weber potential for Si developed by Balamane, Halicioglu and Tiller (1992) v004

Amit K Singh
This is a Stillinger-Weber (SW) parameterization for Si with a rescaled value of the epsilon parameter used in the original SW potential. The original epsilon value is 2.1682 eV. Balamane, Halicioglu and Tiller (1992) rescaled it to 2.315 eV to obtain the experimental cohesive energy E_coh = 4.63 eV. The original SW potential gives E_coh = 4.3364 eV.

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).

Dropout uncertainty neural network (DUNN) potential for condensed-matter carbon systems developed by Wen and Tadmor (2019) v000

A dropout uncertainty neural network (DUNN) potential for condensed-matter carbon systems with a dropout ratio of 0.1. This is an ensemble model consisting of 100 different network structures obtained by dropout. Before dropout, there are three hidden layers each containing 128 neurons; each neuron in the hidden layers has probability 0.1 of being removed from the network. By default, the model will run in the 'mean' mode where the output energy, forces, and virial are...

Morse potential (shifted) for Cu by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v003

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 Ni by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v003

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

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...

EMT potential for Al developed by Jacobsen, Stoltze, 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 (LAMMPS cubic hermite tabulation) for Ni-H with enhanced binding of H atoms to Ni grain boundaries by Tehranchi and Curtin (2017) v003

Ali Tehranchi
This is an EAM-Alloy potential first developed by (Angelo et al. 1995; 1997) and modified by Song and Curtin (2010). This potential describes the interactions of Ni and H atoms. We modified this potential to get better accordance with the results of DFT simulations (Alvaro et al. 2015; Di Stefano et al. 2015) of binding H atoms to symmetric tilt grain boundaries in nickel. The binding energies are now in better agreement. References Alvaro, A...

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ni 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...

Morse pair potential with sigmoidal smoothing at cutoff v002

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.

Three-body cluster potential by Biswas and Hamann (1987) v000

A theory of classical two- and three-body interatomic potentials is developed. The ability of the classical potentials to model quantum-mechanical local-density-functional calculations for a wide range of silicon structures is explored. In developing classical models it was found to be necessary to perform new local-density-functional calculations for self-interstitial and layered silicon structures. Two different potentials are derived from fits and tests to energies of bulk, surface, layered, and self-interstitial structures. One potential models bulk energies...

Three-body cluster potential by Stephenson, Radny and Smith (1996) v000

Ben Druecke
A modification of the Stillinger-Weber three-body cluster potential designed for improved surface properties.

Three-body bond-order potential by Khor and Das Sarma (1988) v000

Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. This potential, which uses very few parameters, should be useful, particularly for surface studies.

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...

Tunable Intrinsic Ductility Potential with parameters from Rajan et al. (2016) (Model A, most ductile) v000

Parameterization A for the Tunable Intrinsic Ductility Potential (TIDP) due to Rajan et al. (2016). This is a family of pair potentials for which the intrinsic ductility can be tuned systematically from Parameterization A (most ductile) to Parameterization F (most brittle). Specifically, the elastic constants and critical energy release rate for Griffith cleavage, GIc, are held constant, while the critical energy release rate for dislocation emission, GIe, can be varied. The potential is applicable to...

Morse potential (shifted) for Rb by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v003

Ryan S. Elliott
This is a Rb 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 Ca by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v003

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....

Morse potential (shifted) for W by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v003

Ryan S. Elliott
This is a W 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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