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MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002

Interatomic potential for Carbon (C), Hydrogen (H).
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Title
A single sentence description.
MEAM potential for saturated hydrocarbons developed by Nouranian et al. (2014) v002
Citations

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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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.
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
DriverMEAM_LAMMPS__MD_249792265679_002
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_001

(Click here to learn more about Verification Checks)

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.

Species: C
Species: H


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.

Species: C


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.

Species: H
Species: C


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.

Species: C
Species: H


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.

Species: H
Species: C


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.

Species: H
Species: C


Cubic Crystal Basic Properties Table

Species: C

Species: 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.



Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

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


Elastic constants for cubic crystals at zero temperature and pressure v006

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


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

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.
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 v001 view 2750315
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 view 191929
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 view 3447427
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 141425
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 83191
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v001 view 60222
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 98651
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 54995
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 118897
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 view 79363
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 view 65228
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 view 68835
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 view 97621
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v001 view 235659
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 view 66847
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 view 70308
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v001 view 110210
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 view 73032
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 view 146726
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 view 233451
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 view 57718
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 view 69719
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 8552493
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 view 79805
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 view 377747
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 view 111903
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 view 87903
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001 view 89228
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 1085461
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 view 81572
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 view 64492
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v001 view 59265
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype AB_cI16_199_a_a v001 view 95118


Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

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


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

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


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

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


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

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 v001 view 55854401





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