783 Works

Stillinger-Weber potential for Si optimized for silicene developed by Zhang et al. (2014); Parameterization 'Optimized SW2' v004

Amit K Singh
This is a Stillinger-Weber (SW) paramaterization for Si optimized the reproduce properties of silicene (2D monolayer Si) developed by Zhang et al. (2014). The authors provide two parameter sets in the paper. This parameterization corresponds to the parameter set referred to as 'Optimized SW2'.

EAM potential (LAMMPS cubic hermite tabulation) for Al for shock compression at room and higher temperatures developed by Winey, Kubota and Gupta (2010) v005

Jonathan A Zimmerman
EAM potential developed by Winey, Kubota and Gupta (Modelling Simul. Mater. Sci. Eng. v 17, 055004, 2009; MSMSE, v 18, 029801, 2010) for shock compression of aluminum at room and somewhat higher temperatures.

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

An EAM potential for Pb 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.

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

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 Ni by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v002

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....

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

Ryan S. Elliott
This is a Sr 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....

EAM potential (LAMMPS cubic hermite tabulation) for Ni (Universal6) developed by Adams, Foiles and Wolfer (1989) v000

EAM potential for Ni of Adams, Foiles and Wolfer (1989). The description in the parameter file header refers to this as the "universal 4" Ni functions, but the parameter file name is "u6". The potential is therefore identified as the "universal 6" form here in agreement with the file name.

EAM potential (LAMMPS cubic hermite tabulation) for Zr developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000

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. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential.

LAMMPS Modified Tersoff potential for Si by Kumagai et al. (2007) v000

Daniel S. Karls
This potential corresponds to the 'MOD' potential given in T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Sci., 39, 457 (2007). Abstract: The Tersoff potential is one of the most widely used interatomic potentials for silicon. However, its poor description of the elastic constants and melting point of diamond silicon is well known. In this research, three bond-order type interatomic potentials have been developed: the first one is fitted to the elastic constants...

LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000

Daniel S. Karls
A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural...

LAMMPS ReaxFF potential for Au-O systems developed by Keith et al. (2010) v000

LAMMPS ReaxFF potential for Au-O systems ('pair_style reax/c' with potential file ffield.reax.AuO and additional control and charge equilibration information). The force field optimization involved parameterization of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au. For these phases the ReaxFF force field gives good agreement for the binding energy, volume of minimum energy, and curvature of the binding well around the minimum compared to the QM calculations used for parameterization.

ReaxFF potential for Zn-O-H systems developed by Raymand et al. (2008) v000

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...

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

Ben Druecke
The widely used Stillinger-Weber potential for silicon interactions has been modified to provide an accurate description of the Si(111)-(7 x 7) surface including the highly-reactive adatom and rest-atom sites. This modified potential also provides a good representation of bulk silicon, and the Si(001)-(1 x 1), Si(001)-(2 x 1), Si(111)-(1 x 1) and Si(111)-(2 x 1) surfaces. Above the melting temperature of 1683 K, however, the original Stillinger-Weber potential is probably superior.

A hybrid neural network potential for multilayer graphene systems developed by Wen and Tadmor (2019) v000

A hybrid neural network (NN) and Lennard-Jones (LJ) model driver for multilayer graphene systems. The NN term models short-range intralayer and orbital overlap interactions and the theoretically-motivated LJ term models long-range dispersion. The potential is trained against a large dataset of monolayer graphene, bilayer graphene, and graphite configurations obtained from ab initio total-energy calculations based on density functional theory (DFT). The potential provides accurate energy and forces for both intralayer and interlayer interactions, correctly reproducing...

Verification check for memory leaks using Valgrind v002

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.

LAMMPS EAM potential for Fe-Cr-W developed by Bonny et al. (2013) v000

Daniel S. Karls
Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop...

Tunable Intrinsic Ductility Potential with parameters from Rajan et al. (2016) (Model E) v000

Parameterization E 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...

EMT potential for Pd 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...

EMT potential for Al, Ni, Cu, Pd, Ag, Pt and 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...

EMT potential for Cu 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...

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...

LAMMPS MEAM potential for Cu developed by Etesami and Asadi (2018) v000

Daniel S. Karls
Availability of a reliable interatomic potential is one of the major challenges in utilizing molecular dynamics (MD) for simulations of metals at near the melting temperatures and melting point (MP). Here, we propose a novel approach to address this challenge in the concept of modified-embedded-atom (MEAM) interatomic potential; also, we apply the approach on iron, nickel, copper, and aluminum as case studies. We propose adding experimentally available high temperature elastic constants and MP of the...

LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000

Ronald E. Miller
This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). the model reproduces densities, surface tensions, interface properties with water and (bio)organic molecules, as well as mechanical properties in quantitative (<0.1%) to good qualitative (25%) agreement with experiment under ambient conditions. Deviations associated with earlier LJ models...

Verification check of species supported as stated v002

This verification check ensures that a model supports all of the species that it claims to. The verification check attempts to compute the energy for all clusters up to a preset size for all combinations of the species listed by the model. Several random samples are generated for each cluster. The check is successful if all elements appear in at least one successful calculation, i.e. the model does not abort during the calculation. This algorithm...

Verification check of forces via numerical differentiation (Richardson extrapolation technique) v003

Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. 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.

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