784 Works

Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v002

Daniel S. Karls
Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, create a LAMMPS file with the given positions/species and compute the total potential energy and atomic forces.

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

EAM potential for Pd of Adams, Foiles and Wolfer (1989). The description in the parameter file header refers to this as the "universal 4" Pd 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.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Cu developed by Ackland and Vitek (1990) v000

Empirical many-body potential for Cu developed by Ackland and Vitek (1990) in the framework of the Finnis-Sinclair model [Philos. Mag. A 50, 45 (1984)] which is based on a second-moment approximation to the tight-binding density of states for transition metals [F. Cyrot, J. Phys. Chem. Solids 29, 1235 (1968)].

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.

Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. (2013) v002

Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops...

High-symmetry surface energies in cubic lattices and broken bond model v003

Matt Bierbaum
Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by: E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z|...

LAMMPS AGNI potential for Al developed by Botu et al. (2017) v000

Ronald E. Miller
Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (1) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach wherein the vectorial force on an atom is computed directly from its environment. Here, we discuss the multistep workflow required for their construction, which begins with generating diverse reference atomic environments and force data, choosing a numerical representation for the atomic environments,...

LAMMPS BOP potential for the Ga-As system developed by Murdick et al. (2006) v000

Ronald E. Miller
An analytic, bond-order potential (BOP) is proposed and parametrized for the gallium arsenide system. The potential addresses primary (σ) and secondary (π) bonding and the valence-dependent character of heteroatomic bonding, and it can be combined with an electron counting potential to address the distribution of electrons on the GaAs surface. The potential was derived from a tight-binding description of covalent bonding by retaining the first two levels of an expanded Green’s function for the σ...

LAMMPS BOP potential for the Cd-Te system developed by Ward et al. (2012) v000

Ronald E. Miller
CdTe and Cd1−xZnxTe are the leading semiconductor compounds for both photovoltaic and radiation detection applications. The performance of these materials is sensitive to the presence of atomic-scale defects in the structures. To enable accurate studies of these defects using modern atomistic simulation technologies, we have developed a high-fidelity analytical bond-order potential for the CdTe system. This potential incorporates primary (σ) and secondary (π) bonding and the valence dependence of the heteroatom interactions. The functional forms...

LAMMPS AIREBO-M potential for C-H developed by O'Connor, Andzelm, and Robbins (2015) v000

LAMMPS Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential with Morse long-range interactions for C-H systems ('pair_style airebo/morse' with potential file CH.airebo-m). Abstract: The Adaptive Intermolecular Reactive Empirical Bond Order potential (AIREBO) for hydrocarbons has been widely used to study dynamic bonding processes under ambient conditions. However, its intermolecular interactions are modeled by a Lennard-Jones (LJ) potential whose unphysically divergent power-law repulsion causes AIREBO to fail when applied to systems at high pressure. We present...

LAMMPS ADP potential for the Cu-Ta system developed by Pun et al. (2015) v000

Atomistic computer simulations are capable of providing insights into physical mechanisms responsible for the extraordinary structural stability and strength of immiscible Cu–Ta alloys. To enable reliable simulations of these alloys, we have developed an angular-dependent potential (ADP) for the Cu–Ta system by fitting to a large database of first-principles and experimental data. This, in turn, required the development of a new ADP potential for elemental Ta, which accurately reproduces a wide range of properties of...

LAMMPS ADP potential for the Si-Au system developed by Starikov et al. (2018) v000

Ronald E. Miller
In this work we studied crystallization of the liquid Si-Au system at rapid cooling. For this purpose we performed atomistic simulation with novel interatomic potential. Results of the simulations showed that crystallization proceeds in different ways for pure silicon and Si-Au melt. For the studied binary system, the main factor limiting crystallization is diffusion of Au atoms in the liquid state. Threshold cooling rate for crystallization significantly depends on the Au content.

LAMMPS BOP potential for the Cd-Te-Se system developed by Zhou et al. (2014) v000

Ronald E. Miller
CdTe/CdSe core/shell structured quantum dots do not suffer from the defects typically seen in lattice-mismatched films and can therefore lead to improved solid-state lighting devices as compared to the multilayered structures (e.g., InxGa1–xN/GaN). To achieve these devices, however, the quantum dots must be optimized with respect to the structural details at an atomistic level. Molecular dynamics simulations are effective for exploring nano structures at a resolution unattainable by experimental techniques. To enable accurate molecular dynamics...

LAMMPS EIM potential for the Br-Cl-Cs-F-I-K-Li-Na-Rb system developed by Zhou (2010) v000

Ronald E. Miller
Unpublished potential developed by Xiaowang Zhou (Sandia) and included with LAMMPS in Sept, 2010. Note that the original file referred to Iodine as "Id". For the KIM version, this has been changed to the more standard "I". Note that the potential gives slightly different results depending on which elements are read from the parameter file. For example, one can simulate a CsCl crystal by reading in either all 9 elements, or only Cs and Cl....

LAMMPS Gao-Weber potential combined with a modified repulsive ZBL core function for the Si-C system developed by German Samolyuk (2016) v000

Ronald E. Miller
The abstract from the paper describing the Gao-Weber potential is provided below. A description of the ZBL potential can be found at http://lammps.sandia.gov/doc/pair_tersoff_zbl.html#zbl-zbl 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...

LAMMPS MEAM Potential for W developed by Lenosky (2017) v000

MEAM Potential for tungsten developed by Thomas Lenosky (2017). Unpublished.

LAMMPS MEAM Potential for Ta developed by Park et al. (2012) v000

Density-functional theory energies, forces, and elastic constants determine the parametrization of an empirical, modified embedded-atom method potential for tantalum.

LAMMPS Modified Tersoff potential for Be-O developed by Byggmästar et al. (2018) v000

Daniel S. Karls
An analytical interatomic bond order potential for the Be–O system is presented. The potential is fitted and compared to a large database of bulk BeO and point defect properties obtained using density functional theory. Its main applications include simulations of plasma-surface interactions involving oxygen or oxide layers on beryllium, as well as simulations of BeO nanotubes and nanosheets. We apply the potential in a study of oxygen irradiation of Be surfaces, and observe the early...

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.

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.

Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API)

Ryan S. Elliott & Ellad B. Tadmor

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...

Elastic constants for cubic crystals at zero temperature and pressure v005

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.

Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v000

This Test Driver computes the dislocation core energy of a cubic crystal at zero temperature and a given stress state for a specified dislocation core cut-off radius. First, it generates several periodic atomistic supercells containing a dislocation dipole. The dipole distance of these supercells range from 10*c1 to 50*c1, where c1 is one of the unit vectors in the periodic supercell. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular elasticity...

Finnis-Sinclair potential for the Fe-Ni-Cr system developed by Mendelev et al. (2020) v000

Mikhail Mendelev
The potential was developed to simulate the plastic deformation in austenitic steels. All pure element have correct melting temperatures. The Ni part is new and different from the Ni potential published in [M.I. Mendelev, M.J. Kramer, S.G. Hao, K.M. Ho and C.Z. Wang, Phil. Mag 92, 4454-4469 (2012), KIM item https://doi.org/10.25950/ebd6cbc4 ]. The Fe part can be used to simulate the fcc phase and the fcc-bcc transition.

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