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Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001

Interatomic potential for Carbon (C), Hydrogen (H), Nitrogen (N), Oxygen (O).
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Title
A single sentence description.
LAMMPS ReaxFF potential for RDX (C-H-N-O) systems developed by Strachan et al. (2003) v001
Description LAMMPS ReaxFF potential for RDX (C-H-N-O) systems ('pair_style reax/c' with potential file ffield.reax.rdx and additional control and charge equilibration information). The parameters of the nitramine ReaxFF are based on a large number of ab initio QM calculations. Over 40 reactions and over 1600 equilibrated molecules have been used; they are designed to characterize the atomic interactions under various environments likely and unlikely high energy each atom can encounter. The training set contains bond breaking and compression curves for all possible bonds, angle and torsion bending data for all possible cases, as well as crystal data. See the supplemental material from Phys. Rev. Lett. 2003, 91, 098301 for a detailed description of the parameterization of this force field.
Species
The supported atomic species.
C, 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] Strachan A, Duin ACT van, Chakraborty D, Dasgupta S, Goddard WA. Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX. Physical Review Letters. 2003Aug;91(9):098301. doi:10.1103/PhysRevLett.91.098301 — (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 RDX (C-H-N-O) systems developed by Strachan et al. (2003) v001. OpenKIM; 2020. doi:10.25950/ecee6dc8

[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_107643900657_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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
DOI 10.25950/ecee6dc8
https://doi.org/10.25950/ecee6dc8
https://search.datacite.org/works/10.25950/ecee6dc8
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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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
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
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: H
Species: N
Species: O
Species: C


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: O
Species: C
Species: N


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: C
Species: O
Species: H
Species: N


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: C
Species: N
Species: O


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: O
Species: N
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: N
Species: C
Species: O


Cubic Crystal Basic Properties Table

Species: C

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 C v003 view 16431
Cohesive energy versus lattice constant curve for bcc N v003 view 7065
Cohesive energy versus lattice constant curve for bcc O v003 view 18413
Cohesive energy versus lattice constant curve for diamond C v003 view 20715
Cohesive energy versus lattice constant curve for diamond N v003 view 12755
Cohesive energy versus lattice constant curve for diamond O v003 view 11188
Cohesive energy versus lattice constant curve for fcc C v003 view 12755
Cohesive energy versus lattice constant curve for fcc N v003 view 16079
Cohesive energy versus lattice constant curve for fcc O v003 view 16335
Cohesive energy versus lattice constant curve for sc C v003 view 2110
Cohesive energy versus lattice constant curve for sc N v003 view 4411
Cohesive energy versus lattice constant curve for sc O v003 view 1918


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 C at zero temperature v006 view 42612
Elastic constants for bcc H at zero temperature v006 view 16751
Elastic constants for bcc N at zero temperature v006 view 26213
Elastic constants for bcc O at zero temperature v006 view 64605
Elastic constants for diamond C at zero temperature v001 view 1647867
Elastic constants for diamond H at zero temperature v001 view 59810
Elastic constants for diamond N at zero temperature v001 view 1036019
Elastic constants for diamond O at zero temperature v001 view 602354
Elastic constants for fcc C at zero temperature v006 view 40918
Elastic constants for fcc H at zero temperature v006 view 108592
Elastic constants for fcc N at zero temperature v006 view 46736
Elastic constants for fcc O at zero temperature v006 view 72437
Elastic constants for sc C at zero temperature v006 view 4731
Elastic constants for sc H at zero temperature v006 view 8759
Elastic constants for sc N at zero temperature v006 view 13011
Elastic constants for sc O at zero temperature v006 view 5179


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 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 and equilibrium lattice constant of graphene v002 view 639


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 C v007 view 17614
Equilibrium zero-temperature lattice constant for bcc H v007 view 7736
Equilibrium zero-temperature lattice constant for bcc N v007 view 10741
Equilibrium zero-temperature lattice constant for bcc O v007 view 19340
Equilibrium zero-temperature lattice constant for diamond C v007 view 42037
Equilibrium zero-temperature lattice constant for diamond H v007 view 31967
Equilibrium zero-temperature lattice constant for diamond N v007 view 41781
Equilibrium zero-temperature lattice constant for diamond O v007 view 31136
Equilibrium zero-temperature lattice constant for fcc C v007 view 20139
Equilibrium zero-temperature lattice constant for fcc H v007 view 38137
Equilibrium zero-temperature lattice constant for fcc N v007 view 23656
Equilibrium zero-temperature lattice constant for fcc O v007 view 24615
Equilibrium zero-temperature lattice constant for sc C v007 view 3708
Equilibrium zero-temperature lattice constant for sc H v007 view 4955
Equilibrium zero-temperature lattice constant for sc N v007 view 4667
Equilibrium zero-temperature lattice constant for sc O v007 view 3069




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