412 Works

EAM potential (magnetic, cubic tabulation) for magnetic Fe developed by Mendelev et al. (2003) v002

Mark R. Gilbert
The famous Mendelev parameterization for a generic cubic splines model driver. See original publication for further details (Mendelev et al., Philos. Mag. 2003).

Elastic constants for cubic crystals at zero temperature and pressure v005

Junhao Li And Ellad Tadmor
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

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

Ellad Tadmor
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.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Cu-Zr system developed by Borovikov, Mendelev and King (2016) v000

Ellad Tadmor
Finnis-Sinclair potential for the Cu-Zr system developed by Borovikov, Mendelev and King (2016). As reported by the NIST IPRP, the developer Mikhail Mendelev stated that this potential was developed in the same manner as Cu-Zr_2.eam.fs (see https://openkim.org/cite/MO_600021860456_004), except that the original Cu potential was replaced by MCu31.eam.fs, which has more realistic stable and unstable stacking fault energies. This potential can be used to simulate the plastic deformation in the Cu-Zr amorphous alloys with embedded Cu...

EMT potential for Cu-Zr metallic glasses developed by Paduraru et al. (2007) v000

Jakob Schiøtz
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...

LAMMPS BOP potential for the C-Cu system developed by Zhou, Ward, and Foster (2015) v000

Ronald E. Miller
Mainly a Carbon potential. The Cu is added to allow modeling of growth of C on Cu substrate. Abstract from paper: Carbon is the most widely studied material today because it exhibits special properties not seen in any other materials when in nano dimensions such as nanotube and graphene. Reduction of material defects created during synthesis has become critical to realize the full potential of carbon structures. Molecular dynamics (MD) simulations, in principle, allow defect...

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Cu with improved stacking fault energy developed by Mendelv and King (2013) v005

Mikhail I. Mendelev
The same as the Cu potential in [M.I. Mendelev, M.J. Kramer, C.A. Becker and M. Asta, Phil. Mag. 88, 1723 - 1750 (2008).] except of improvement of stacking fault energy.

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Junhao Li
Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

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

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....

LAMMPS MEAM potential for the Ti-O system developed by Zhang and Trinkle (2016) v000

Ronald E. Miller
Ti-O cubic spline potential where O is in the dilute limit. Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization algorithm based on Bayesian sampling is applied to obtain an optimal potential for a specific testing set of density functional data. A parallel genetic algorithm minimizes the sum of logistic function evaluations of the testing...

EAM potential (LAMMPS cubic hermite tabulation) for Au (Universal 4) developed by Adams et al. (1989) v000

Ronald E. Miller
Notes: auu6.txt was obtained from http://enpub.fulton.asu.edu/cms/ potentials/main/main.htm and posted with the permission of J.B. Adams. The name of the file was retained, even though the header information lists the potential as 'universal 4.' This file is compatible with the ""pair_style eam"" format in LAMMPS (19Feb09 version)."

EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mn-Pd system developed by Schopf et al. (2012) v000

Ellad Tadmor
EAM potential for the Ξ phases of Al-Mn-Pd developed by Schopf et al. (2012) using the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Ξ phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab...

EAM potential (LAMMPS cubic hermite tabulation) for the Ni-Al system developed by Purja Pun and Minshin (2009) v005

Yuri Mishin
An improved EAM alloy potential describing properties of several phases of the Ni-Al system. Obtained by crossing the previously developed EAM potentials for pure Ni and Al (Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos, "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations," Phys. Rev. B 59, 3393 (1999)). The potential has been tested for many properties, including the melting temperatures of several phases.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the Cu-Zr system developed by Mendelev, Sordelet and Kramer (2007) v005

Mikhail I. Mendelev
We propose a method of using atomistic computer simulations to obtain partial pair correlation functions from wide angle diffraction experiments with metallic liquids and their glasses. In this method, a model is first created using a semiempirical interatomic potential and then an additional atomic force is added to improve the agreement with experimental diffraction data. To illustrate this approach, the structure of an amorphous Cu64.5Zr35.5 alloy is highlighted, where we present the results for the...

Linear thermal expansion coefficient of a cubic crystal structure

Mingjian Wen
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.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for W developed by Ackland (2003) v005

Graeme J. Ackland
Finnis-Sinclair model for tungsten designed for radiation damage. Built around early simulations using DFT on point defects in W, and thermodynamics. Correctly reproduces the DFT values for self interstitials which were unknown prior to 2002. Works well for radiation damage simulations. Never published, but available along with other less-well tested potentials in cubic spline form at http://www.homepages.ed.ac.uk/gja//moldy/AMISH.txt

LAMMPS SNAP potential for Mo developed by Chen et al. (2017) v000

Daniel S. Karls
In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance as a structural metal, existing force fields for Mo based on the embedded atom and modified embedded atom methods do not provide satisfactory accuracy on many properties. We will show that by fitting to the energies, forces, and stress tensors of...

Conjugate gradient relaxation of atomic cluster v002

Daniel S. Karls
Given an xyz file corresponding to a finite cluster of atoms of like species, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.

EAM potential (LAMMPS cubic hermite tabulation) for Fe-Cu-Ni reactor pressure vessel steels developed by Bonny et al. (2009) v005

Giovanni Bonny
Ternary FeCuNi EAM-type potential. The fitting was focused on solute-point defect interaction in the bcc Fe matrix. With respect to thermodynamics the following was accounted for: experimentally observed intermetallic compounds in the FeNi alloys, the Cu solubility in the FeCu binary and the CuNi miscibility gap. The potential is designed to model radiation damage in the FeCuNi model alloy which represents reactor pressure vessel steels. FeNi cross potential is taken from [Bonny et. al., Modelling...

EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zope and Mishin (2003) v005

Yuri Mishin
EAM potential for Al developed by Zope and Mishin (2003) as part of a Ti-Al alloy potential (see source citation).

LAMMPS EDIP potential for Si-C developed by Jiang, Morgan, and Szlufarska (2012) v000

Daniel S. Karls
Using a combination of random configuration sampling, molecular dynamics simulated annealing with empirical potential, and ensuing structural refinement by first-principles density functional calculations, we perform an extensive ground-state search for the most stable configurations of small carbon interstitial clusters in SiC. Our search reveals a "magic" cluster number of three atoms, where the formation energy per interstitial shows a distinct minimum. A carbon tri-interstitial cluster with trigonal C3v symmetry is discovered, in which all carbon...

EMT potential for Au developed by Jacobsen, Stoltze, and Norskov (1996) v000

Jakob Schiøtz
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...

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

Graeme J. Ackland
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 of 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...

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Zr developed by Mendelev and Ackland (2007); version 3 refitted for radiation studies v000

Ellad Tadmor
Finnis-Sinclair potential for Zr developed by Mendelev and Ackland (2007). Surprisingly, currently used interatomic potentials do not encapsulate the unique properties of Zr, namely its high stacking-fault energy, anomolous self-diffusion, melting and phase transformation under temperature and pressure (or alloying). Ab initio calculations have shown deficiencies in the description of point defects, both vacancies and interstitials, using existing interatomic potentials, deficiencies that can now be rectified by refitting. Here, we show the calculation of phase...

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