MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002
| Title
A single sentence description.
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MEAM potential for saturated hydrocarbons developed by Nouranian et al. (2014) v002 |
|---|---|
| Citations
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| Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
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This model presents an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM). Nouranian et al. parameterized the potential by fitting to a large experimental and first-principles (FP) database. The database consists of (1) bond distances, bond angles, and atomization energies at 0K 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 (4) pressure-volume-temperature (PVT) data of a dense high-pressure methane system with a density of 0.5534 g/cc. Nouranian et al. calculated the atomization energies and geometries of a range of linear alkanes, cycloalkanes, and free radicals. The results are compared 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 this 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 many metallic unary, binary, ternary, carbide, nitride, and hydride systems. The current extension 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, and more. The latter is especially true since MEAM is a reactive potential that allows for dynamic bond formation and bond breaking during a simulation. The 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. |
| Species
The supported atomic species.
| C, H |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
The current parameterization does not accurately reproduce the energetics and structures of unsaturated hydrocarbons and, therefore, should not be applied to such systems. |
| Content Origin | NIST IPRP (https://www.ctcms.nist.gov/potentials/system/CH/#CH) |
| Contributor |
Yaser Afshar |
| Maintainer |
Yaser Afshar |
| Developer |
Sasan Nouranian Mark A. Tschopp Steven R. Gwaltney Michael I. Baskes Mark F. Horstemeyer |
| Published on KIM | 2023 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Nouranian S, Tschopp MA, Gwaltney SR, Baskes MI, Horstemeyer MF. An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method. Phys Chem Chem Phys. 2014;16(13):6233–49. doi:10.1039/C4CP00027G — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Nouranian S, Tschopp MA, Gwaltney SR, Baskes MI, Horstemeyer MF. MEAM potential for saturated hydrocarbons developed by Nouranian et al. (2014) v002. OpenKIM; 2023. doi:10.25950/95abd634 [3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_354152387712_002 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 |
| DOI |
10.25950/95abd634 https://doi.org/10.25950/95abd634 https://commons.datacite.org/doi.org/10.25950/95abd634 |
| KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
| Portable Model using Model Driver MEAM_LAMMPS__MD_249792265679_002 |
| Driver | MEAM_LAMMPS__MD_249792265679_002 |
| KIM API Version | 2.2 |
| Potential Type | meam |
| Previous Version | MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_001 |
| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
| P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
| P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
| A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
| N/A | vc-dimer-continuity-c1 | informational | The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description. |
Results | Files |
| P | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
| P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
| P | vc-memory-leak | informational | The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description. |
Results | Files |
| P | vc-thread-safe | mandatory | The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description. |
Results | Files |
| P | vc-unit-conversion | mandatory | The model is able to correctly convert its energy and/or forces to different unit sets; see full description. |
Results | Files |
BCC Lattice Constant
This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
Cohesive Energy Graph
This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.
Diamond Lattice Constant
This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
Dislocation Core Energies
This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.
(No matching species)FCC Elastic Constants
This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
FCC Lattice Constant
This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
FCC Stacking Fault Energies
This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
(No matching species)FCC Surface Energies
This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
(No matching species)SC Lattice Constant
This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
Cubic Crystal Basic Properties Table
Species: CSpecies: H
Disclaimer From Model Developer
The current parameterization does not accurately reproduce the energetics and structures of unsaturated hydrocarbons and, therefore, should not be applied to such systems.
Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5
This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Cohesive energy versus lattice constant curve for bcc C v004 | view | 3387 | |
| Cohesive energy versus lattice constant curve for diamond C v004 | view | 3460 | |
| Cohesive energy versus lattice constant curve for fcc C v004 | view | 3313 | |
| Cohesive energy versus lattice constant curve for sc C v004 | view | 3313 |
Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f
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.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Elastic constants for bcc C at zero temperature v006 | view | 14989 | |
| Elastic constants for bcc H at zero temperature v006 | view | 21350 | |
| Elastic constants for diamond C at zero temperature v001 | view | 21523 | |
| Elastic constants for diamond H at zero temperature v001 | view | 15078 | |
| Elastic constants for fcc C at zero temperature v006 | view | 29227 | |
| Elastic constants for fcc H at zero temperature v006 | view | 32025 | |
| Elastic constants for sc C at zero temperature v006 | view | 13825 | |
| Elastic constants for sc H at zero temperature v006 | view | 13407 |
Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84
Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3
Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Equilibrium crystal structure and energy for CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a v002 | view | 577524 |
Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b
Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Cohesive energy and equilibrium lattice constant of graphene v002 | view | 746 |
Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Equilibrium zero-temperature lattice constant for bcc C v007 | view | 10105 | |
| Equilibrium zero-temperature lattice constant for bcc H v007 | view | 6626 | |
| Equilibrium zero-temperature lattice constant for diamond C v007 | view | 9876 | |
| Equilibrium zero-temperature lattice constant for diamond H v007 | view | 9767 | |
| Equilibrium zero-temperature lattice constant for fcc C v007 | view | 9319 | |
| Equilibrium zero-temperature lattice constant for fcc H v007 | view | 18994 | |
| Equilibrium zero-temperature lattice constant for sc C v007 | view | 9687 | |
| Equilibrium zero-temperature lattice constant for sc H v007 | view | 9866 |
Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32
Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Equilibrium lattice constants for hcp C v005 | view | 37994 | |
| Equilibrium lattice constants for hcp H v005 | view | 38561 |
Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec
This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v002 | view | 2886954 |
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for hcp C at zero temperature v004 | other | view |
| Elastic constants for hcp H at zero temperature v004 | other | view |
EquilibriumCrystalStructure__TD_457028483760_001
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| DimerContinuityC1__VC_303890932454_005 | other | view |
| MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002.txz | Tar+XZ | Linux and OS X archive |
| MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver MEAM_LAMMPS__MD_249792265679_002 appear below.
| MEAM_LAMMPS__MD_249792265679_002.txz | Tar+XZ | Linux and OS X archive |
| MEAM_LAMMPS__MD_249792265679_002.zip | Zip | Windows archive |