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Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001

Interatomic potential for Boron (B), Hydrogen (H), Nitrogen (N), Oxygen (O).
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Title
A single sentence description.
LAMMPS ReaxFF potential for Ammonia Borane (B-H-N-O) developed by Weismiller et al. (2010) v001
Description LAMMPS ReaxFF potential for Ammonia Borane ('pair_style reax/c' with potential file ffield.reax.AB and additional controal and charge equilibration information). Quantum mechanical (QM) data were generated describing the single and (if relevant) double and triple bond dissociation for all B/N/O/H combinations. These data were used to derive initial ReaxFF bond parameters, and all calculations were performed using DFT with the B3LYP functional and the Pople 6-311G** basis set. The training set was then extended with QM data describing angular distortions in a set of small AB-related (AB = H3N-BH3) molecules. These data were used to derive the initial ReaxFF angular parameters. The training set was finally extended with reaction barriers for key reaction steps such as H2 release from AB, dimerization of H2B-NH2 and reaction energies associated with H2 release from AB and with AB oxidation.
Species
The supported atomic species.
B, H, N, O
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 29-Feb-2019
Contributor tadmor
Maintainer tadmor
Creator Ellad Tadmor
Publication Year 2020
Item Citation

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Weismiller MR, Duin ACT van, Lee J, Yetter RA. ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion. Journal of Physical Chemistry A. 2010;114(17):5485–92. doi:10.1021/jp100136c — (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] LAMMPS ReaxFF potential for Ammonia Borane (B-H-N-O) developed by Weismiller et al. (2010) v001. OpenKIM; 2020. doi:10.25950/ec892299

[3] 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

[4] 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.
SM_327381922729_001
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.
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
DOI 10.25950/ec892299
https://doi.org/10.25950/ec892299
https://search.datacite.org/works/10.25950/ec892299
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reax/c
Previous Version Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_000

Verification Check Dashboard

(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
F vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
F vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
D vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F 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
F vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
F 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
N/A 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

Visualizers (in-page)


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: O
Species: N
Species: B
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: B
Species: N
Species: O


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: O
Species: H
Species: N
Species: B


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: H
Species: N
Species: O
Species: B


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: O
Species: B
Species: H
Species: N


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: N
Species: H
Species: O


Cubic Crystal Basic Properties Table

Species: B

Species: H

Species: N

Species: O



Tests



Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators: Daniel S. Karls
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 muliplied 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 B v003 view 8855
Cohesive energy versus lattice constant curve for bcc N v003 view 5179
Cohesive energy versus lattice constant curve for bcc O v003 view 4411
Cohesive energy versus lattice constant curve for diamond B v003 view 9910
Cohesive energy versus lattice constant curve for diamond N v003 view 15504
Cohesive energy versus lattice constant curve for diamond O v003 view 2014
Cohesive energy versus lattice constant curve for fcc B v003 view 5818
Cohesive energy versus lattice constant curve for fcc N v003 view 15024
Cohesive energy versus lattice constant curve for fcc O v003 view 6617
Cohesive energy versus lattice constant curve for sc N v003 view 4156
Cohesive energy versus lattice constant curve for sc O v003 view 4124


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 muliplied 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 B at zero temperature v006 view 36666
Elastic constants for bcc H at zero temperature v006 view 17518
Elastic constants for bcc N at zero temperature v006 view 18988
Elastic constants for bcc O at zero temperature v006 view 25190
Elastic constants for diamond B at zero temperature v001 view 252731
Elastic constants for diamond H at zero temperature v001 view 70679
Elastic constants for diamond N at zero temperature v001 view 996379
Elastic constants for diamond O at zero temperature v001 view 38105
Elastic constants for fcc B at zero temperature v006 view 52490
Elastic constants for fcc H at zero temperature v006 view 74803
Elastic constants for fcc N at zero temperature v006 view 49325
Elastic constants for fcc O at zero temperature v006 view 25062
Elastic constants for sc H at zero temperature v006 view 10549
Elastic constants for sc N at zero temperature v006 view 12084
Elastic constants for sc O at zero temperature v006 view 26469


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 muliplied 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 B v007 view 11061
Equilibrium zero-temperature lattice constant for bcc H v007 view 7352
Equilibrium zero-temperature lattice constant for bcc N v007 view 8088
Equilibrium zero-temperature lattice constant for bcc O v007 view 7672
Equilibrium zero-temperature lattice constant for diamond B v007 view 42772
Equilibrium zero-temperature lattice constant for diamond H v007 view 26405
Equilibrium zero-temperature lattice constant for diamond N v007 view 38201
Equilibrium zero-temperature lattice constant for diamond O v007 view 16495
Equilibrium zero-temperature lattice constant for fcc B v007 view 15440
Equilibrium zero-temperature lattice constant for fcc H v007 view 25286
Equilibrium zero-temperature lattice constant for fcc N v007 view 20075
Equilibrium zero-temperature lattice constant for fcc O v007 view 15056
Equilibrium zero-temperature lattice constant for sc H v007 view 5115
Equilibrium zero-temperature lattice constant for sc N v007 view 5115
Equilibrium zero-temperature lattice constant for sc O v007 view 5370




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