305 Works

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

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...

EAM potential (LAMMPS cubic hermite tabulation) for the Pb-Cu system developed by Hoyt et al. (2003) v005

Jeffrey Hoyt
A simple procedure is used to formulate a Cu–Pb pair interaction function within the embedded atom (EAM) method framework. Embedding, density and pair functions for pure Cu and pure Pb are taken from previously published EAM studies. Optimization of the Cu–Pb potential was achieved by comparing with experiment the computed heats of mixing for Cu–Pb liquid alloys and the equilibrium phase diagram, the latter being determined via a thermodynamic integration technique. The topology of the...

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 Mg developed by Sun et al. (2006) v005

Mikhail I. Mendelev
Crystal-melt interfacial free energies (γ) are computed for hcp Mg by employing equilibrium molecular-dynamics (MD) simulations and the capillary-fluctuation method (CFM). This work makes use of a newly developed embedded-atom-method (EAM) interatomic potential for Mg fit to crystal, liquid, and melting properties. We describe how the CFM, which has previously been applied to cubic systems only, can be generalized for studies of hcp metals by employing a parametrization for the orientation dependence of γ in...

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

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

Ryan S. Elliott
This is a Cr 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) 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...

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 Cu solidification developed by Mendelev et al. (2008) v005

Mikhail I. Mendelev
We investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu. For this application, it is important that the EAM potential accurately reproduces melting properties and liquid structure, in addition to the crystalline properties most commonly fit in its development. To test the accuracy of previously published EAM potentials and to guide the development of new potential...

EAM potential (LAMMPS cubic hermite tabulation) for Ni developed by Mishin et al. (1999) v005

Yuri Mishin
We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations. We introduce a rescaling...

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...

EAM potential (LAMMPS cubic hermite tabulation) for Zr developed by Zhou, Johnson and Wadley (2004) v005

An EAM potential for Zr 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.

EAM potential (LAMMPS cubic hermite tabulation) for Pt developed by Zhou, Wadley and Johnson (2001) v005

An EAM potential for Pd developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.

Glue potential (EAM-style) (LAMMPS cubic hermite tabulation) for Al developed by Ercolessi and Adams (1994) v002

This is a glue potential (which has the same functional form as EAM) 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.

EAM potential (magnetic, cubic tabulation) for W developed by Derlet, Nguyen-Manh and Dudarev (2007) v002

Mark R. Gilbert
Parameterization for bcc W for the cubic splines EAM model driver. Fitted to various point defect energies and bulk properties (see Derlet et al. PRB 2007, for more details).

EAM potential (magnetic, cubic tabulation) for magnetic Fe developed by Dudarev and Derlet (2005) v002

Mark R. Gilbert
Parameterization by Dudarev and Derlet (J. Phys. Condens. Matter, 2005), for bcc Fe of an EAM cubic splines potential - fitted to various point defect energies and bulk properties. Also includes short-range coulomb potential (and required interpolating function to outer EAM part) - suitable for studying displacement cascades.

EAM Potential (analytical nearest-neighbor) for Cu developed by Johnson (1988) v002

Ryan S. Elliott
Analytical nearest-neighbor EAM model for Cu by Johnson

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....

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