× Updated! Potentials that share interactions are now listed as related models.
 
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the In interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

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Notes: Listing found at https://openkim.org.
Link(s):
Citation: E.C. Do, Y.-H. Shin, and B.-J. Lee (2008), "A modified embedded-atom method interatomic potential for indium", Calphad, 32(1), 82-88. DOI: 10.1016/j.calphad.2007.08.004.
Abstract: A semi-empirical interatomic potential for indium has been developed based on the MEAM (modified embedded-atom method) formalism. The potential describes various fundamental physical properties (cohesive energy, lattice parameters, elastic constants, structural energy differences, surface energy and relaxation, vacancy formation and diffusion energy, etc.) of indium in good agreement with relevant experimental data and/or first-principles calculations. The potential also describes bulk properties of non-equilibrium structures (fcc and bcc) of indium in good agreement with first-principles calculations. Because the potential formalism is exactly the same as other previously developed MEAM potentials for a wide range of elements, it can be easily extended to multi-component systems such as In-N, In-As, Ga-In and Ga-In-N.

LAMMPS pair_style meam (2008--Do-E-C--In--LAMMPS--ipr1)
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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: E.C. Do, Y.-H. Shin, and B.-J. Lee (2009), "Atomistic modeling of III-V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1-xInxN", Journal of Physics: Condensed Matter, 21(32), 325801. DOI: 10.1088/0953-8984/21/32/325801.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga-N and In-N binary and Ga-In-N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1-xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1-xInxN multi-component nitrides during the deposition of constituent element atoms is discussed.

LAMMPS pair_style meam (2009--Do-E-C--Ga-In--LAMMPS--ipr1)
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Notes: These files are based on files obtained from http://cmse.postech.ac.kr/home_2nnmeam.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: X.W. Zhou, R.E. Jones, and K. Chu (2017), "Polymorphic improvement of Stillinger-Weber potential for InGaN", Journal of Applied Physics, 122(23), 235703. DOI: 10.1063/1.5001339.
Abstract: A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds and elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.

LAMMPS pair_style polymorphic (2017--Zhou-X-W--In-Ga-N--LAMMPS--ipr1)
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Notes: This file was provided by Xiaowang Zhou (Sandia) on 16 August 2019.
File(s):
Citation: E.C. Do, Y.-H. Shin, and B.-J. Lee (2009), "Atomistic modeling of III-V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1-xInxN", Journal of Physics: Condensed Matter, 21(32), 325801. DOI: 10.1088/0953-8984/21/32/325801.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga-N and In-N binary and Ga-In-N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1-xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1-xInxN multi-component nitrides during the deposition of constituent element atoms is discussed.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Dec 11, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: E.C. Do, Y.-H. Shin, and B.-J. Lee (2009), "Atomistic modeling of III-V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1-xInxN", Journal of Physics: Condensed Matter, 21(32), 325801. DOI: 10.1088/0953-8984/21/32/325801.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga-N and In-N binary and Ga-In-N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1-xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1-xInxN multi-component nitrides during the deposition of constituent element atoms is discussed.

LAMMPS pair_style meam (2009--Do-E-C--In-N--LAMMPS--ipr1)
See Computed Properties
Notes: These files are based on files obtained from http://cmse.postech.ac.kr/home_2nnmeam.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: P.S. Branicio, J.P. Rino, C.K. Gan, and H. Tsuzuki (2009), "Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies", Journal of Physics: Condensed Matter, 21(9), 095002. DOI: 10.1088/0953-8984/21/9/095002.
Abstract: Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge–charge, charge–dipole and dipole–dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.

LAMMPS pair_style vashishta (2009--Branicio-P-S--In-P--LAMMPS--ipr1)
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Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022