× 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 He 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: R. Hellmann, E. Bich, and E. Vogel (2007), "Ab initio potential energy curve for the helium atom pair and thermophysical properties of dilute helium gas. I. Helium–helium interatomic potential", Molecular Physics, 105(23-24), 3013-3023. DOI: 10.1080/00268970701730096.
Abstract: A helium–helium interatomic potential energy curve was determined from quantum-mechanical ab initio calculations. Very large atom-centred basis sets including a newly developed d-aug-cc-pV8Z basis set supplemented with bond functions and ab initio methods up to full CI were applied. The aug-cc-pV7Z basis set of Gdanitz (J. Chem. Phys. 113, 5145 (2000)) was modified to be more consistent with the aug-cc-pV5Z and aug-cc-pV6Z basis sets. The diagonal Born–Oppenheimer corrections as well as corrections for relativistic effects were also calculated. A new analytical representation of the interatomic potential energy was fitted to the ab initio calculated values. In a following paper this potential model will be used in the framework of quantum-statistical mechanics and of the corresponding kinetic theory to calculate the most important thermophysical properties of helium governed by two-body and three-body interactions.
Citation: K.T. Tang, and J. Peter Toennies (1984), "An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients", The Journal of Chemical Physics, 80(8), 3726-3741. DOI: 10.1063/1.447150.
Abstract: Starting from our earlier model [J. Chem. Phys. 66, 1496 (1977)] a simple expression is derived for the radial dependent damping functions for the individual dispersion coefficients C2n for arbitrary even orders 2n. The damping functions are only a function of the Born–Mayer range parameter b and thus can be applied to all systems for which this is known or can be estimated. For H(1S)–H(1S) the results are in almost perfect agreement with the very accurate recent ab initio damping functions of Koide, Meath, and Allnatt. Comparisons with less accurate previous calculations for other systems also show a satisfactory agreement. By adding a Born–Mayer repulsive term [A exp(−bR)] to the damped dispersion potential, a simple universal expression is obtained for the well region of the atom–atom van der Waals potential with only five essential parameters A, b, C6, C8, and C10. The model has been tested for the following representative systems: H2 3Σ, He2, and Ar2 as well as NaK 3Σ and LiHg, which include four chemically different types of van der Waals interactions for which either very precise theoretical or experimental data is available. For each system the ab initio dispersion coefficients together with the well‐known parameters ε and Rm were used to determine A and b from the model potential. With these values the reduced potentials were calculated and found to agree with the experimental potentials to better than 1% and always less than the experimental uncertainties. Some of the implications of the new model are discussed.

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Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: S.J. Stuart, A.B. Tutein, and J.A. Harrison (2000), "A reactive potential for hydrocarbons with intermolecular interactions", The Journal of Chemical Physics, 112(14), 6472-6486. DOI: 10.1063/1.481208.
Abstract: A potential function is presented that can be used to model both chemical reactions and intermolecular interactions in condensed-phase hydrocarbon systems such as liquids, graphite, and polymers. This potential is derived from a well-known dissociable hydrocarbon force field, the reactive empirical bond-order potential. The extensions include an adaptive treatment of the nonbonded and dihedral-angle interactions, which still allows for covalent bonding interactions. Torsional potentials are introduced via a novel interaction potential that does not require a fixed hybridization state. The resulting model is intended as a first step towards a transferable, empirical potential capable of simulating chemical reactions in a variety of environments. The current implementation has been validated against structural and energetic properties of both gaseous and liquid hydrocarbons, and is expected to prove useful in simulations of hydrocarbon liquids, thin films, and other saturated hydrocarbon systems.

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Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: X.W. Zhou, N.C. Bartelt, and R.B. Sills (2021), "Enabling simulations of helium bubble nucleation and growth: A strategy for interatomic potentials", Physical Review B, 103(1), 014108. DOI: 10.1103/physrevb.103.014108.
Abstract: Helium bubbles are a severe form of radiation damage that has been frequently observed. It would be possible to understand the complex processes that cause bubble formation if suitable interatomic potentials were available to enable molecular dynamics simulations. In this paper, Pd-H-He embedded-atom method potentials based on both Daw-Baskes and Finnis-Sinclair formalisms have been developed to enable modeling of He bubbles formed by the radioactive decay of tritium in Pd. Our potentials incorporate helium into an existing Pd-H potential while addressing two challenging paradoxes: (a) Interstitial He atoms can dramatically lower their energies by forming dimers and larger clusters in Pd but are only bound by weak van der Waals forces in the gas phase. (b) He atoms diffuse readily in Pd yet significantly distort the Pd lattice with large volume expansions. We demonstrate that both of our potentials reproduce density functional theory results for (b). However, the Daw-Baskes formalism fails to resolve paradox (a) because it cannot reproduce the experimental helium equation of state. We resolved this problem through a modification of the Finnis-Sinclair formalism in which a (fictitious) negative embedding charge density is produced by Pd at the He binding sites. In addition to molecular statics validation of static properties, molecular dynamics simulation tests establish that our Finnis-Sinclair potential leads to the nucleation of helium bubbles from an initial random distribution of helium interstitial atoms.

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Notes: This file was provided by Xiaowang Zhou (Sandia) on March 24, 2021 and posted with his permission. The eam/he pair style was added to LAMMPS starting with the 10 Feb 2021 version.
File(s):
 
Citation: G. Bonny, P. Grigorev, and D. Terentyev (2014), "On the binding of nanometric hydrogen-helium clusters in tungsten", Journal of Physics: Condensed Matter, 26(48), 485001. DOI: 10.1088/0953-8984/26/48/485001.
Abstract: In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten–hydrogen–helium (W–H–He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H–He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H–He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V–He complexes, indicating that H–He interaction does influence the release of hydrogen.

Notes: This listing is for the reference's potential parameter set EAM1.

LAMMPS pair_style eam/alloy (2014--Bonny-G--W-H-He-1--LAMMPS--ipr1)
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Notes: These files were sent by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 18 Mar. 2016 and posted with his permission. Giovanni Bonny also noted that only W has electron density function and embedding function. The embedding contributions to the energy from H and He are zero.
File(s):
EAM tabulated functions (2014--Bonny-G--W-H-He-1--table--ipr1)
Notes: Same functions in separate EAM tables.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1.
Link(s):
Citation: G. Bonny, P. Grigorev, and D. Terentyev (2014), "On the binding of nanometric hydrogen-helium clusters in tungsten", Journal of Physics: Condensed Matter, 26(48), 485001. DOI: 10.1088/0953-8984/26/48/485001.
Abstract: In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten–hydrogen–helium (W–H–He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H–He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H–He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V–He complexes, indicating that H–He interaction does influence the release of hydrogen.

Notes: This listing is for the reference's potential parameter set EAM2.

LAMMPS pair_style eam/alloy (2014--Bonny-G--W-H-He-2--LAMMPS--ipr1)
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Notes: These files were sent by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 18 Mar. 2016 and posted with his permission. Giovanni Bonny also noted that only W has electron density function. Both W and H have embedding functions that take the electron density from W as an argument. The embedding contributions to the energy from He are zero.
File(s):
EAM tabulated functions (2014--Bonny-G--W-H-He-2--table--ipr1)
Notes: Same functions in separate EAM tables.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1.
Link(s):
 
Citation: X. Duan, F. Xie, X. Guo, Z. Liu, J. Yang, X. Liu, and B. Shan (2019), "Development of a pair potential for Ta-He system", Computational Materials Science, 156, 268-272. DOI: 10.1016/j.commatsci.2018.09.057.
Abstract: A pair potential for Ta-He system was developed by fitting to the results obtained from ab initio calculations. The potential model proposed by Juslin and Nordlund was employed to describe the Ta-He interaction. The formation energies of single He atom at different sites were utilized as the fitting targets. Particle swarm optimization scheme was adopted to determine the parameters. The newly developed potential could reproduce the formation energies of single He defects very well. Besides, the binding energies of an additional interstitial He atom to an existing Hen−1V and Hen clusters, and the migration energies of interstitial He atom and HeV2 cluster were studied. They were found to be in good agreement with available ab initio results.

LAMMPS pair_style hybrid table linear 1000 eam/alloy (2019--Duan-X--Ta-He--LAMMPS--ipr1)
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Notes: The table files were sent by Xianbao Duan (Huazhong Univ. of Sci. and Tech) on 18 June 2020 and posted with his permission. The example.lammps.in file gives an example of the LAMMPS pair_style and pair_coeff lines that can be used. A copy of Ta_Zhou04.eam.alloy from 2004--Zhou-X-W--Ta--LAMMPS--ipr2 is included here for completeness.
File(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022