738 Works

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

Ryan S. Elliott
This is a Mo 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 medium-accuracy cutoff distance v003

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 Mo by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v003

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

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 Pb by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v003

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 Ag by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v003

Ryan S. Elliott
This is a Ag Morse Model Parameterization by Girifalco and Weizer 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. This...

LAMMPS Gao-Weber potential for Si-C developed by Gao and Weber (2002) v000

Ronald E. Miller
Defect energetics in silicon carbide (SiC) have been widely studied using Tersoff potentials, but these potentials do not provide a good description of interstitial properties. In the present work, an empirical many-body interatomic potential is developed by fitting to various equilibrium properties and stable defect configurations in bulk SiC, using a lattice relaxation fitting approach. This parameterized potential has been used to calculate defect formation energies and to determine the most stable configurations for interstitials...

EMT potential for Au developed by Jacobsen, Stoltze, and Norskov (1996) v001

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...

Stillinger-Weber potential for Si optimized for thermal conductivity due to Lee and Hwang (1985); GGA parameterization v000

A force-matching method is employed to optimize the parameters of the Stillinger–Weber (SW) interatomic potential for calculation of the lattice thermal conductivity of silicon. The parameter fitting is based on first-principles density functional calculations of the restoring forces for atomic displacements. The thermal conductivities of bulk crystalline Si at 300–500 K estimated using nonequilibrium molecular dynamics with the modified parameter set show excellent agreement with existing experimental data. The force-matching-based parameterization is shown to provide...

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v006

Daniel S. Karls
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

LAMMPS MEAM potential for U developed by Fernández and Pascuet (2014) v000

Daniel S. Karls
A new interatomic potential in the framework of the modified embedded atom method (MEAM) to model U metal is presented. The potential acceptably reproduces the lattice parameters and cohesive energy of the orthorhombic αU. The relative stability of the experimentally observed phase at low temperatures with respect to several other structures (bct, bcc, simple cubic, tetragonal β Np, fcc and hcp) is also taken into account. Intrinsic point defect properties compare reasonably well with data...

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...

LAMMPS ADP potential for Al-Cu developed by Apostol and Mishin (2011) v000

An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the θ and θ′ phases of this system. It predicts the θ′ phase to be more stable than θ at 0 K but to become less stable at hight temperatures due to...

LAMMPS MEAM potential for Cu developed by Asadi et al. (2015) v000

Daniel S. Karls
The two-phase solid–liquid coexisting structures of Ni, Cu, and Al are studied by molecular dynamics (MD) simulations using the second nearest-neighbor (2NN) modified-embedded atom method (MEAM) potential. For this purpose, the existing 2NN-MEAM parameters for Ni and Cu were modified to make them suitable for the MD simulations of the problems related to the two-phase solid–liquid coexistence of these elements. Using these potentials, we compare calculated low-temperature properties of Ni, Cu, and Al, such as...

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

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