× 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 H 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.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: L.M. Hale, B.M. Wong, J.A. Zimmerman, and X.W. Zhou (2013), "Atomistic potentials for palladium-silver hydrides", Modelling and Simulation in Materials Science and Engineering, 21(4), 045005. DOI: 10.1088/0965-0393/21/4/045005.
Abstract: New embedded-atom method potentials for the ternary palladium–silver–hydrogen system are developed by extending a previously developed palladium–hydrogen potential. The ternary potentials accurately capture the heat of mixing and structural properties associated with solid solution alloys of palladium–silver. Stable hydrides are produced with properties that smoothly transition across the compositions. Additions of silver to palladium are predicted to alter the properties of the hydrides by decreasing the miscibility gap and increasing the likelihood of hydrogen atoms occupying tetrahedral interstitial sites over octahedral interstitial sites.

Notes: This listing is for the potential with the hybrid-style Pd-Ag interaction as described in the article.

See Computed Properties
Notes: This file was supplied by Jonathan Zimmerman (Sandia National Laboratories) and posted with his approval on 9 April 2014. Dr. Zimmerman noted that this file is the version that used the Hybrid style for the Pd-Ag interaction. This file has also been modified to include the citation in the header information and include '.alloy' in the file name for clarity.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Hale-L-M--Pd-Ag-H-Hybrid--LAMMPS--ipr1.
Link(s):
Citation: L.M. Hale, B.M. Wong, J.A. Zimmerman, and X.W. Zhou (2013), "Atomistic potentials for palladium-silver hydrides", Modelling and Simulation in Materials Science and Engineering, 21(4), 045005. DOI: 10.1088/0965-0393/21/4/045005.
Abstract: New embedded-atom method potentials for the ternary palladium–silver–hydrogen system are developed by extending a previously developed palladium–hydrogen potential. The ternary potentials accurately capture the heat of mixing and structural properties associated with solid solution alloys of palladium–silver. Stable hydrides are produced with properties that smoothly transition across the compositions. Additions of silver to palladium are predicted to alter the properties of the hydrides by decreasing the miscibility gap and increasing the likelihood of hydrogen atoms occupying tetrahedral interstitial sites over octahedral interstitial sites.

Notes: This listing is for the potential with the Morse-style Pd-Ag interaction as described in the article.

See Computed Properties
Notes: This file was supplied by Jonathan Zimmerman (Sandia National Laboratories) and posted with his approval on 9 April 2014. Dr. Zimmerman noted that this file is the version that used the Hybrid style for the Pd-Ag interaction. This file has also been modified to include the citation in the header information and include '.alloy' in the file name for clarity.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Hale-L-M--Pd-Ag-H-Morse--LAMMPS--ipr1.
Link(s):
 
Citation: X.W. Zhou, D.K. Ward, and M.E. Foster (2018), "A bond-order potential for the Al–Cu–H ternary system", New Journal of Chemistry, 42(7), 5215-5228. DOI: 10.1039/c8nj00513c.
Abstract: Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement, and as a result, are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments, we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces, but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition, it properly captures Al–Cu, Al–H, and Cu–H phase diagrams and enables simulations of H2 dissociation, chemisorption, and absorption on Al–Cu surfaces.

See Computed Properties
Notes: This file was sent by Dr. Xiaowang Zhou (Sandia National Laboratories) on September 9, 2018 and posted with his permission.
File(s):
 
Citation: W.-S. Ko, J.-H. Shim, and B.-J. Lee (2011), "Atomistic modeling of the Al-H and Ni-H systems", Journal of Materials Research, 26(12), 1552-1560. DOI: 10.1557/jmr.2011.95.
Abstract: Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al-H and Ni-H binary systems have been developed on the basis of previously developed MEAM potentials of pure Al, Ni, and H. The potentials can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations. The applicability of the present potentials to atomic level investigations of dynamic behavior of hydrogen atoms in metal membranes is also discussed.

LAMMPS pair_style meam (2011--Ko-W-S--Al-H--LAMMPS--ipr1)
See Computed Properties
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: F. Apostol, and Y. Mishin (2010), "Angular-dependent interatomic potential for the aluminum-hydrogen system", Physical Review B, 82(14), 144115. DOI: 10.1103/physrevb.82.144115.
Abstract: We report on the development of an angular-dependent interatomic potential for hydrogen and the aluminum-hydrogen system. The potential reproduces properties of diatomic hydrogen gas, accurate solution energies of hydrogen atoms in crystalline Al, the energetic preference of the tetrahedral interstitial site occupation over octahedral, the hydrogen diffusion barrier in Al, and a number of other properties. Some of the results predicted by the potential have been tested by molecular dynamics simulations. It is suggested that the new potential can be used in atomistic simulations of the effect of dissolved hydrogen on deformation and fracture of Al, a problem which is relevant to hydrogen-induced degradation of Al alloys.

Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ.

ADP tabulated functions (2010--Apostol-F--Al-H--table--ipr1)
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 26 Oct. 2010.
File(s):
Al F(ρ): F_Al.plt
H F(ρ): F_H.plt
Al ρ(r): fAl.plt
H ρ(r): fH.plt
Al φ(r): pAl.plt
H φ(r): pH.plt
Al-H φ(r): pAlH.plt
Al u(r): dAl.plt
H u(r): dH.plt
Al-H u(r): dAlH.plt
Al w(r): qAl.plt
H w(r): qH.plt
Al-H w(r): qAlH.plt

 
Citation: J.E. Angelo, N.R. Moody, and M.I. Baskes (1995), "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science and Engineering, 3(3), 289-307. DOI: 10.1088/0965-0393/3/3/001.
Abstract: This paper addresses the energy associated with the trapping of hydrogen to defects in a nickel lattice. Several dislocations and grain boundaries which occur in nickel are studied. The dislocations include an edge, a screw, and a Lomer dislocation in the locked configuration, i.e. a Lomer-Cottrell lock (LCL). For both the edge and screw dislocations, the maximum trap site energy is approximately 0.1 eV occurring in the region where the lattice is in tension approximately 3-4 angstroms from the dislocation core. For the Lomer-Cottrell lock, the maximum binding energy is 0.33 eV and is located at the core of the a/6(110) dislocation. Several low-index coincident site lattice grain boundaries are investigated, specifically the Sigma 3(112), Sigma 9(221) and Sigma 11(113) tilt boundaries. The boundaries all show a maximum binding energy of approximately 0.25 eV at the tilt boundary. Relaxation of the boundary structures produces an asymmetric atomic structure for both the Sigma 3 and Sigma 9 boundaries and a symmetric structure for the Sigma 11 tilt boundary. The results of this study can be compared to recent experimental studies showing that the activation energy for hydrogen-initiated failure is approximately 0.3-0.4 eV in the Fe-based superalloy IN903. From the results of this comparison it can be concluded that the embrittlement process is likely associated with the trapping of hydrogen to grain boundaries and Lomer-Cottrell locks.

Notes: M.I. Baskes provided the reference property calculations in NiAlH_properties.pdf and a list of papers using this potential. If others should be included, please send the citations.
    \n
  • N.R. Moody, J.E. Angelo, S.M. Foiles, and M.I. Baskes, "Atomistic Simulation of the Hydrogen-Induced Fracture Process in an Iron-Based Superalloy," Sandia National Laboratories Report Number SAND-95-8549C CONF-9510273-1 (1995).
  • \n
  • J.E. Angelo and M.I. Baskes, "Interfacial Studies Using the EAM and MEAM," Interface Sci. 4, 47-63 (1996).
  • \n
  • M.I. Baskes, J.E. Angelo, and N.R. Moody, "Atomistic calculations of hydrogen interactions with Ni3Al grain boundaries and Ni/Ni3Al interfaces," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 77-90.
  • \n
  • J.E. Angelo, N.R. Moody, and M.I. Baskes, "Modeling the segregation of hydrogen to lattice defects in nickel," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 161-170.
  • \n
  • M.F. Horstemeyer, M.I. Baskes, and S.J. Plimpton, "Length Scale and Time Scale Effects on the Plastic Flow of FCC Metals," Acta Mater. 49, 4363-4374 (2001).
  • \n
  • M.F. Horstemeyer, M.I. Baskes, A. Godfrey, and D.A. Hughes, "A large deformation atomistic study examining crystal orientation effects on the stress-strain relationship," International Journal of Plasticity 18, 203-229 (2002).
  • \n
  • S.G. Srinivasan, X.Z. Liao, M.I. Baskes, R.J. McCabe, Y.H. Zhao, and Y.T. Zhu, "Compact and dissociated dislocations in aluminum: Implications for deformation," Phys. Rev. Lett. 94, 125502 (2005).
  • \n
  • S.G. Srinivasan, M.I. Baskes, and G.J. Wagner, "Atomistic simulations of shock induced microstructural evolution and spallation in single crystal nickel," J. Appl. Phys. 101, 043504 (2007).
  • \n
  • Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, P.M. Gullett, G.J. Wagner, and B. Jelinek, "Hydrogen effects on nanovoid nucleation in face-centered cubic single-crystals," Acta Mat. 56, 95-104 (2008).
  • \n
  • Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, G.J. Wagner, P.M. Gullett, and B. Jelinek, "Hydrogen effects on nanovoid nucleation at nickel grain boundaries," Acta Mat. 56, 619-631 (2008).

LAMMPS pair_style eam/alloy (1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1)
See Computed Properties
Notes: This file was obtained from the 7 July 2009 LAMMPS distribution and approved by M.I. Baskes.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H.
Link(s):
 
Citation: J.-H. Shim, W.-S. Ko, K.-H. Kim, H.-S. Lee, Y.-S. Lee, J.-Y. Suh, Y.W. Cho, and B.-J. Lee (2013), "Prediction of hydrogen permeability in V–Al and V–Ni alloys", Journal of Membrane Science, 430, 234-241. DOI: 10.1016/j.memsci.2012.12.019.
Abstract: A semi-empirical methodology for predicting the permeability of hydrogen in metallic alloys is proposed by combining an atomistic simulation and a thermodynamic calculation. An atomistic simulation based on a modified embedded-atom method interatomic potential and a CALPHAD-type thermodynamic calculation technique was used to predict the diffusivity and solubility of hydrogen, respectively. The approach was applied to the prediction of the hydrogen permeability in V–Al and V–Ni alloys that are promising for non-Pd hydrogen separation membranes. The predicted permeability of hydrogen decreases, as Al or Ni concentration increases in the alloys. The predicted permeability is in quite good agreement with experimental data available in literature, successfully reproducing the overall trend for the effect of alloying elements, which enables an alloy design of metallic hydrogen permeable membranes.

See Computed Properties
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: 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.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: Z.G. Fthenakis, I.D. Petsalakis, V. Tozzini, and N.N. Lathiotakis (2022), "Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential", Frontiers in Chemistry, 10, 951261. DOI: 10.3389/fchem.2022.951261.
Abstract: We study the performance of eleven reactive force fields (ReaxFF), which can be used to study sp2 carbon systems. Among them a new hybrid ReaxFF is proposed combining two others and introducing two different types of C atoms. The advantages of that potential are discussed. We analyze the behavior of ReaxFFs with respect to 1) the structural and mechanical properties of graphene, its response to strain and phonon dispersion relation; 2) the energetics of (n, 0) and (n, n) carbon nanotubes (CNTs), their mechanical properties and response to strain up to fracture; 3) the energetics of the icosahedral C60 fullerene and the 40 C40 fullerene isomers. Seven of them provide not very realistic predictions for graphene, which made us focusing on the remaining, which provide reasonable results for 1) the structure, energy and phonon band structure of graphene, 2) the energetics of CNTs versus their diameter and 3) the energy of C60 and the trend of the energy of the C40 fullerene isomers versus their pentagon adjacencies, in accordance with density functional theory (DFT) calculations and/or experimental data. Moreover, the predicted fracture strain, ultimate tensile strength and strain values of CNTs are inside the range of experimental values, although overestimated with respect to DFT. However, they underestimate the Young’s modulus, overestimate the Poisson’s ratio of both graphene and CNTs and they display anomalous behavior of the stress - strain and Poisson’s ratio - strain curves, whose origin needs further investigation.

Notes: The potential belongs to the type of Reax potentials, which is designed to describe interactions between condensed carbon phases (like graphene, diamond etc) and molecules composed of C, H, O and/or N atoms. It is a hybrid potential combining two other Reax potentials, namely the C-2013 potential (Srinivasan, S. G., van Duin, A. C. T., and Ganesh, P., J. Phys. Chem. A 119, 571–580 (2015)) for carbon condensed phases and RDX potential (Strachan, A., van Duin, A. C. T., Chakraborty, D., Dasgupta, S., and Goddard, W. A., Phys. Rev. Lett. 91, 098301 (2003)) for interactions between C/H/O/N atoms and molecules composed of C/H/O/N atoms, originally designed to describe initial chemical events in nitramine RDX explosions. The potential considers a hypothetical new species denoted as Cg, representing the carbon atoms in condensed carbon phases, and C, representing the carbon atoms in all other cases. The interactions between C/H/O/N atoms are described by the RDX potential, while the interactions between Cg-Cg atoms are described by a slightly modified C-2013 potential. Moreover, the interactions between Cg-C, Cg-H, Cg-O and Cg-N are also described by RDX potential, as if Cg was a C atom. The modification of GR-RDX-2021 potential with respect to the C-2013 for the Cg-Cg interactions has to do with the 39 general parameters of the potential, which has been chosen to be the parameters of the RDX potential.

See Computed Properties
Notes: These files were provided by Zacharias Fthenakis on Nov 3, 2022. "in.graphene" and "data.graphene_H_C_O_N" provide an example LAMMPS script and corresponding atomic configuration.
File(s):
 
Citation: K. Chenoweth, A.C.T. van Duin, and W.A. Goddard (2008), "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation", The Journal of Physical Chemistry A, 112(5), 1040-1053. DOI: 10.1021/jp709896w.
Abstract: To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the force field parameters against a quantum mechanics (QM)-based training set. To validate the ReaxFF potential obtained after parameter optimization, we performed a range of NVT−MD simulations on various hydrocarbon/O2 systems. From simulations on methane/O2, o-xylene/O2, propene/O2, and benzene/O2 mixtures, we found that ReaxFF obtains the correct reactivity trend (propene > o-xylene > methane > benzene), following the trend in the C−H bond strength in these hydrocarbons. We also tracked in detail the reactions during a complete oxidation of isolated methane, propene, and o-xylene to a CO/CO2/H2O mixture and found that the pathways predicted by ReaxFF are in agreement with chemical intuition and our QM results. We observed that the predominant initiation reaction for oxidation of methane, propene, and o-xylene under fuel lean conditions involved hydrogen abstraction of the methyl hydrogen by molecular oxygen forming hydroperoxyl and hydrocarbon radical species. While under fuel rich conditions with a mixture of these hydrocarbons, we observed different chemistry compared with the oxidation of isolated hydrocarbons including a change in the type of initiation reactions, which involved both decomposition of the hydrocarbon or attack by other radicals in the system. Since ReaxFF is capable of simulating complicated reaction pathways without any preconditioning, we believe that atomistic modeling with ReaxFF provides a useful method for determining the initial events of oxidation of hydrocarbons under extreme conditions and can enhance existing combustion models.

See Computed Properties
Notes: The file "ffield.reax.CHO_2008" was provided by Adri van Duin. From Prof. van Duin: "The ffield-file contains the force field parameters; this file is readable by LAMMPS." The ReaxFF manual (including file formatting information) was obtained from http://www.wag.caltech.edu/home/duin/manual.html. All files were posted with Prof. van Duin's approval. The standalone ReaxFF program is available without charge for academic users by emailing him.
File(s):
 
Citation: S. Nouranian, M.A. Tschopp, S.R. Gwaltney, M.I. Baskes, and M.F. Horstemeyer (2014), "An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method", Physical Chemistry Chemical Physics, 16(13), 6233-6249. DOI: 10.1039/c4cp00027g.
Abstract: In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and first-principles (FP) database consisting of (1) bond distances, bond angles, and atomization energies at 0 K of a homologous series of alkanes and their select isomers from methane to n-octane, (2) the potential energy curves of H2, CH, and C2 diatomics, (3) the potential energy curves of hydrogen, methane, ethane, and propane dimers, i.e., (H2)2, (CH4)2, (C2H6)2, and (C3H8)2, respectively, and (4) pressure–volume–temperature (PVT) data of a dense high-pressure methane system with the density of 0.5534 g cc−1. We compared the atomization energies and geometries of a range of linear alkanes, cycloalkanes, and free radicals calculated from the MEAM potential to those calculated by other commonly used reactive potentials for hydrocarbons, i.e., second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF). MEAM reproduced the experimental and/or FP data with accuracy comparable to or better than REBO or ReaxFF. The experimental PVT data for a relatively large series of methane, ethane, propane, and butane systems with different densities were predicted reasonably well by the MEAM potential. Although the MEAM formalism has been applied to atomic systems with predominantly metallic bonding in the past, the current work demonstrates the promising extension of the MEAM potential to covalently bonded molecular systems, specifically saturated hydrocarbons and saturated hydrocarbon-based polymers. The MEAM potential has already been parameterized for a large number of metallic unary, binary, ternary, carbide, nitride, and hydride systems, and extending it to saturated hydrocarbons provides a reliable and transferable potential for atomistic/molecular studies of complex material phenomena involving hydrocarbon–metal or polymer–metal interfaces, polymer–metal nanocomposites, fracture and failure in hydrocarbon-based polymers, etc. The latter is especially true since MEAM is a reactive potential that allows for dynamic bond formation and bond breaking during simulation. Our results show that MEAM predicts the energetics of two major chemical reactions for saturated hydrocarbons, i.e., breaking a C–C and a C–H bond, reasonably well. However, the current parameterization does not accurately reproduce the energetics and structures of unsaturated hydrocarbons and, therefore, should not be applied to such systems.

Notes: Dr. Sasan Nouranian (Center for Advanced Vehicular Systems, Mississippi State Univ.) noted: "These MEAM parameters for elements C and H as well as the diatomic CH are appropriate for energy minimization and reactive molecular dynamics simulations of SATURATED hydrocarbons, where all carbon atoms have the sp3 hybridization (single C-C bonds). At the current state, MEAM cannot handle unsaturated compounds with great accuracy. Furthermore, these C and H parameters are not appropriate for diamond and graphite systems. For the first time, MEAM can be used to simulate hydrocarbons and hydrocarbon/metal systems, since it has a large parameter database for major metals in the periodic table of elements. Since MEAM is a reactive potential, it can also be used to simulate fracture and fatigue in hydrocarbon-based polymers, such as polyethylene and polypropylene and their composites with nanometals as well as polymer/metal interfaces."

LAMMPS pair_style meam (2014--Nouranian-S--CH--ipr1)
Notes: These files were contributed by Sasan Nouranian (Center for Advanced Vehicular Systems, Mississippi State Univ.) on 1 Jul. 2014. An example of energy minimization for an isobutane molecule using the MEAM potential in LAMMPS is also included (Isobutane.in and Isobutane.dat).
File(s):
 
Citation: S. Starikov, D. Smirnova, T. Pradhan, I. Gordeev, R. Drautz, and M. Mrovec (2022), "Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system", Physical Review Materials, 6(4), 043604. DOI: 10.1103/physrevmaterials.6.043604.
Abstract: The recently developed angular-dependent potential for pure iron was advanced to the interatomic potential of the Fe-Cr-H ternary system. The new potential allows to simulate Fe-Cr alloys for a wide range of compositions and different concentrations of hydrogen. The angular-dependent format of the model and the development procedure based on the machine learning approach allow to achieve a favorable balance between the computation cost and the reliability of the created parametrization. As part of potential validation, we performed a large number of tests of both the binary metallic alloys and hydrogen interactions. The applicability of the potential is demonstrated by large-scale simulations of hydrogen diffusion in the vicinity of crystal defects.

See Computed Properties
Notes: This file was provided by Sergei Starikov on April 26, 2022 and posted with his permission.
File(s):
 
Citation: X.W. Zhou, D.K. Ward, M. Foster, and J.A. Zimmerman (2015), "An analytical bond-order potential for the copper-hydrogen binary system", Journal of Materials Science, 50(7), 2859-2875. DOI: 10.1007/s10853-015-8848-9.
Abstract: Despite extensive studies in the past, deterioration of mechanical properties due to hydrogen environment exposure remains a serious problem for structural materials. More effective improvement of a material’s resilience requires advanced computational methods to elucidate the fundamental mechanisms of the hydrogen effects. To enable accurate molecular dynamics (MD) studies of the hydrogen effects on metals, we have developed a high-fidelity analytical bond-order potential (BOP) for the copper–hydrogen binary system as a representative case. This potential is available through the publically available MD code LAMMPS. The potential parameters are optimized using an iterative process. First, the potential is fitted to static and reactive properties of a variety of elemental and binary configurations including small clusters and bulk lattices (with coordination varying from 1 to 12). Then the potential is put through a series of rigorous MD simulation tests (e.g., vapor deposition and solidification) that involve chaotic initial configurations. It is demonstrated that this Cu–H BOP not only gives structural and property trends close to those seen in experiments and quantum mechanical calculations, but also predicts the correct phase transformations and chemical reactions in direct MD simulations. The correct structural evolution from chaotic initial states strongly verifies the transferability of the potential. A highly transferable potential is the reason that a well-parameterized analytical BOP can enable MD simulations of metal-hydrogen interactions to reach a fidelity level not achieved in the past.

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been created by X.W. Zhou (Sandia)
File(s):
 
Citation: M. Wen (2021), "A new interatomic potential describing Fe-H and H-H interactions in bcc iron", Computational Materials Science, 197, 110640. DOI: 10.1016/j.commatsci.2021.110640.
Abstract: We present a new many-body interatomic potential for H in body-centered cubic (bcc) Fe. The potential is developed based on extensive energetics and atomic configurations of an H atom and H-H interactions in Fe from density functional theory calculations. In detail, the potential is parameterized by fitting not only to a single H atom in the perfect bcc Fe lattice and to the properties of H trap binding to a vacancy and surfaces as being done by previous studies, but also to multiple H trapping to a vacancy and H-H interaction in Fe lattice. With such a fitting strategy, the developed potential outperforms existing potentials in its ability not only describing the behaviors of a single H atom in Fe, but also capturing the features of H-H interaction reliably, which is of key importance in revealing H behaviors in local H accumulation around dislocation cores, grain boundaries and crack tips.

LAMMPS pair_style eam/fs (2021--Wen-M--Fe-H--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Ping Yu (Shanghai Jiao Tong University) on June 24, 2021 and posted with his permission.
File(s):
Citation: B.-J. Lee, and J.-W. Jang (2007), "A modified embedded-atom method interatomic potential for the Fe-H system", Acta Materialia, 55(20), 6779-6788. DOI: 10.1016/j.actamat.2007.08.041.
Abstract: A modified embedded-atom method (MEAM) interatomic potential for the Fe-H binary system has been developed using previously developed MEAM potentials of Fe and H. The potential parameters were determined by fitting to experimental data on the dilute heat of solution of hydrogen in body-centered cubic (bcc) and face-centered cubic (fcc) Fe, the vacancy-hydrogen binding energy in bcc Fe, and to a first-principles calculation for the lattice parameter and bulk modulus of a hypothetical NaCl-type FeH. The potential accurately reproduces the known physical properties of hydrogen as an interstitial solute element in bcc and fcc Fe. The applicability of the potential to atomistic approaches for investigating interactions between hydrogen atoms and other defects such as vacancies, dislocations and grain boundaries, and also for investigating the effects of hydrogen on various deformation and mechanical behaviors of iron is demonstrated.

LAMMPS pair_style meam (2007--Lee-B-J--Fe-H--LAMMPS--ipr1)
See Computed Properties
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: 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.

See Computed Properties
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)
See Computed Properties
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)
See Computed Properties
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: D.E. Smirnova, S.V. Starikov, and A.M. Vlasova (2018), "New interatomic potential for simulation of pure magnesium and magnesium hydrides", Computational Materials Science, 154, 295-302. DOI: 10.1016/j.commatsci.2018.07.051.
Abstract: We develop an interatomic potential intended for the study of Mg-H system using atomistic methods. The reported potential has an angular-dependent form and can be used for simulation of pure magnesium, as well as for consideration of binary cases including Mg and H. Summary of the performed tests on elastic, thermophysical and diffusional properties proves that the potential has a wide range of applicability. For example, it can be used to model phase transitions existing in pure magnesium (liquid <-> hcp and bcc <-> hcp). We also show how the model represents energies of different point defects and stacking faults in Mg. The primary purpose of the potential is the simulation of hydrogen behavior in magnesium. Here we show examples of the hydrogen diffusion and clusterization in hcp magnesium. Also, it is shown that the proposed potential reproduces stable structures for some of the existing magnesium hydrides: α-MgH2 (P42/mnm) and γ-MgH2 (Pbcn).

See Computed Properties
Notes: These files were submitted by Sergei Starikov on July 28, 2018.
File(s):
 
Citation: A. Tehranchi, and W.A. Curtin (2017), "Atomistic study of hydrogen embrittlement of grain boundaries in nickel: I. Fracture", Journal of the Mechanics and Physics of Solids, 101, 150-165. DOI: 10.1016/j.jmps.2017.01.020.
Abstract: Hydrogen ingress into a metal is a persistent source of embrittlement. Fracture surfaces are often intergranular, suggesting favorable cleave crack growth along grain boundaries (GBs) as one driver for embrittlement. Here, atomistic simulations are used to investigate the effects of segregated hydrogen on the behavior of cracks along various symmetric tilt grain boundaries in fcc Nickel. An atomistic potential for Ni–H is first recalibrated against new quantum level computations of the energy of H in specific sites within the NiΣ5(120)⟨100⟩ GB. The binding energy of H atoms to various atomic sites in the NiΣ3(111) (twin), NiΣ5(120)⟨100⟩, NiΣ99(557)⟨110⟩, and NiΣ9(221)⟨110⟩ GBs, and to various surfaces created by separating these GBs into two possible fracture surfaces, are computed and used to determine equilibrium H concentrations at bulk H concentrations typical of embrittlement in Ni. Mode I fracture behavior is then studied, examining the influence of H in altering the competition between dislocation emission (crack blunting; “ductile” behavior) and cleavage fracture (“brittle” behavior) for intergranular cracks. Simulation results are compared with theoretical predictions (Griffith theory for cleavage; Rice theory for emission) using the computed surface energies. The deformation behavior at the GBs is, however, generally complex and not as simple as cleavage or emission at a sharp crack tip, which is not unexpected due to the complexity of the GB structures. In cases predicted to emit dislocations from the crack tip, the presence of H atoms reduces the critical load for emission of the dislocations and no cleavage is found. In the cases predicted to cleave, the presence of H atoms reduces the cleavage stress intensity and makes cleavage easier, including NiΣ9(221)⟨110⟩ which emits dislocations in the absence of H. Aside from the one unusual NiΣ9(221)⟨110⟩ case, no tendency is found for H to cause a ductile-to-brittle transformation for cracks along GBs in Ni, either according to theory or simulation for initial equilibrium H segregation and with no, or limited, H diffusion near the newly-created fracture surfaces. The NiΣ3(111) twin boundary does not absorb H at all, suggesting that embrittlement is more difficult in materials with higher fraction of such twin boundaries, as found experimentally. Experimental observations of cleavage-like failure are thus presumably caused by mechanisms involving H diffusion or dynamic crack growth.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: W.-S. Ko, J.-H. Shim, and B.-J. Lee (2011), "Atomistic modeling of the Al-H and Ni-H systems", Journal of Materials Research, 26(12), 1552-1560. DOI: 10.1557/jmr.2011.95.
Abstract: Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al-H and Ni-H binary systems have been developed on the basis of previously developed MEAM potentials of pure Al, Ni, and H. The potentials can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations. The applicability of the present potentials to atomic level investigations of dynamic behavior of hydrogen atoms in metal membranes is also discussed.

LAMMPS pair_style meam (2011--Ko-W-S--Ni-H--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020. For consistency, the "library.meam_alloy" file for the interaction was renamed here to "NiH.meam".
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: J.-H. Shim, W.-S. Ko, K.-H. Kim, H.-S. Lee, Y.-S. Lee, J.-Y. Suh, Y.W. Cho, and B.-J. Lee (2013), "Prediction of hydrogen permeability in V–Al and V–Ni alloys", Journal of Membrane Science, 430, 234-241. DOI: 10.1016/j.memsci.2012.12.019.
Abstract: A semi-empirical methodology for predicting the permeability of hydrogen in metallic alloys is proposed by combining an atomistic simulation and a thermodynamic calculation. An atomistic simulation based on a modified embedded-atom method interatomic potential and a CALPHAD-type thermodynamic calculation technique was used to predict the diffusivity and solubility of hydrogen, respectively. The approach was applied to the prediction of the hydrogen permeability in V–Al and V–Ni alloys that are promising for non-Pd hydrogen separation membranes. The predicted permeability of hydrogen decreases, as Al or Ni concentration increases in the alloys. The predicted permeability is in quite good agreement with experimental data available in literature, successfully reproducing the overall trend for the effect of alloying elements, which enables an alloy design of metallic hydrogen permeable membranes.

See Computed Properties
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: X.W. Zhou, J.A. Zimmerman, B.M. Wong, and J.J. Hoyt (2008), "An embedded-atom method interatomic potential for Pd-H alloys", Journal of Materials Research, 23(3), 704-718. DOI: 10.1557/jmr.2008.0090.
Abstract: Palladium hydrides have important applications. However, the complex Pd–H alloy system presents a formidable challenge to developing accurate computational models. In particular, the separation of a Pd–H system to dilute (α) and concentrated (β) phases is a central phenomenon, but the capability of interatomic potentials to display this phase miscibility gap has been lacking. We have extended an existing palladium embedded-atom method potential to construct a new Pd–H embedded-atom method potential by normalizing the elemental embedding energy and electron density functions. The developed Pd–H potential reasonably well predicts the lattice constants, cohesive energies, and elastic constants for palladium, hydrogen, and PdHx phases with a variety of compositions. It ensures the correct hydrogen interstitial sites within the hydrides and predicts the phase miscibility gap. Preliminary molecular dynamics simulations using this potential show the correct phase stability, hydrogen diffusion mechanism, and mechanical response of the Pd–H system.

LAMMPS pair_style eam/alloy (2008--Zhou-X-W--Pd-H--LAMMPS--ipr1)
See Computed Properties
Notes: This file was supplied by Xiaowang Zhou and Jonathan Zimmerman (Sandia National Laboratories) and posted with their approval on 24 March 2011.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2008--Zhou-X-W--Pd-H--LAMMPS--ipr1.
Link(s):
 
Citation: J.-H. Shim, Y.-S. Lee, E. Fleury, Y.W. Cho, W.-S. Ko, and B.-J. Lee (2011), "A modified embedded-atom method interatomic potential for the V–H system", Calphad, 35(3), 302-307. DOI: 10.1016/j.calphad.2011.04.007.
Abstract: An interatomic potential for the vanadium–hydrogen binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism, in combination with the previously developed potentials for V and H. Also, first-principles calculation has been carried out to provide data on the physical properties of this system, which are necessary for the optimization of the potential parameters. The developed potential reasonably reproduces the fundamental physical properties (thermodynamic, diffusion, elastic and volumetric properties) of V-rich bcc solid solution and some of the vanadium hydride phases. The applicability of this potential to the development of V-based alloys for hydrogen applications is discussed.

LAMMPS pair_style meam (2011--Shim-J-H--V-H--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020. For consistency, the "library.meam_alloy" file for the interaction was renamed here to "VH.meam".
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: B.-M. Lee, and B.-J. Lee (2014), "A Comparative Study on Hydrogen Diffusion in Amorphous and Crystalline Metals Using a Molecular Dynamics Simulation", Metallurgical and Materials Transactions A, 45(6), 2906-2915. DOI: 10.1007/s11661-014-2230-4.
Abstract: A comparative study on hydrogen diffusion in amorphous and simple crystalline structures has been carried out using molecular dynamics simulations. The Cu-Zr bulk metallic glass (BMG) system is selected as the model material and a modified embedded-atom method (MEAM) interatomic potential for the Cu-Zr-H ternary system is developed for the atomistic simulation. It is found that the diffusivity of hydrogen in amorphous alloys is lower than that in open structured crystals but higher than that in close-packed crystals. The hydrogen diffusion in amorphous alloys is strongly hydrogen concentration dependent compared to crystals, increasing as the hydrogen content increases, and the Arrhenius plot of hydrogen diffusion in amorphous alloys shows an upward curvature. The reasons to rationalize all the findings are discussed based on the variety of energy state and migration energy barrier for interstitial sites in amorphous alloys.

LAMMPS pair_style meam (2014--Lee-B-M--Zr-H--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: V. Molinero, and E.B. Moore (2009), "Water Modeled As an Intermediate Element between Carbon and Silicon", The Journal of Physical Chemistry B, 113(13), 4008-4016. DOI: 10.1021/jp805227c.
Abstract: Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, and they form tetrahedral crystals and tetrahedral amorphous phases. The common feature to water, silicon, and carbon is the formation of tetrahedrally coordinated units. We exploit these similarities to develop a coarse-grained model of water (mW) that is essentially an atom with tetrahedrality intermediate between carbon and silicon. mW mimics the hydrogen-bonded structure of water through the introduction of a nonbond angular dependent term that encourages tetrahedral configurations. The model departs from the prevailing paradigm in water modeling: the use of long-ranged forces (electrostatics) to produce short-ranged (hydrogen-bonded) structure. mW has only short-range interactions yet it reproduces the energetics, density and structure of liquid water, and its anomalies and phase transitions with comparable or better accuracy than the most popular atomistic models of water, at less than 1% of the computational cost. We conclude that it is not the nature of the interactions but the connectivity of the molecules that determines the structural and thermodynamic behavior of water. The speedup in computing time provided by mW makes it particularly useful for the study of slow processes in deeply supercooled water, the mechanism of ice nucleation, wetting-drying transitions, and as a realistic water model for coarse-grained simulations of biomolecules and complex materials.

Notes: This potential defines a coarse-grained model of water "mW", where each particle represents a single water molecule.

LAMMPS pair_style sw (2009--Molinero-V--water--ipr-1)
Notes: The parameter file mW.sw was provided by Rodrigo Freitas (Stanford) on Jan 10, 2020. main.pdf contains computed properties and references that show this LAMMPS implementation to give predictions consistent with what is reported in the original paper.
File(s):
Date Created: October 5, 2010 | Last updated: November 18, 2022