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Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000

Interatomic potential for Boron (B), Carbon (C).
Use this Potential

Title
A single sentence description.
LAMMPS ReaxFF potential for B4C developed by An and Goddard (2015) v000
Description ReaxFF potential for shock/non-equilibrium studies of boron carbide
Species
The supported atomic species.
B, C
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin “Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility”
     

DOI: 10.1103/PhysRevLett.115.105501
Contributor Kimia Ghaffari
Maintainer Kimia Ghaffari
Developer An, Q.
William A. Goddard
Published on KIM 2023
How to Cite

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

[1] An Q, Goddard WA. Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility. Phys Rev Lett [Internet]. 2015Aug;115(10):105501. Available from: https://link.aps.org/doi/10.1103/PhysRevLett.115.105501 doi:10.1103/PhysRevLett.115.105501 — (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] An Q, Goddard WA. LAMMPS ReaxFF potential for B4C developed by An and Goddard (2015) v000. OpenKIM; 2023. doi:10.25950/d253fc36

[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.
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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Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_389039364091_000
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_AnGoddard_2015_BC__SM_389039364091_000
DOI 10.25950/d253fc36
https://doi.org/10.25950/d253fc36
https://commons.datacite.org/doi.org/10.25950/d253fc36
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reaxff
Run Compatibility portable-models

(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
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
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
F 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


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


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: 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


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: 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: C


Cubic Crystal Basic Properties Table

Species: B

Species: C





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 37473
Cohesive energy versus lattice constant curve for diamond C v004 view 40092
Cohesive energy versus lattice constant curve for fcc C v004 view 26128
Cohesive energy versus lattice constant curve for sc C v004 view 5540


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 diamond C at zero temperature v001 view 2989434
Elastic constants for fcc C at zero temperature v006 view 107339
Elastic constants for sc C at zero temperature v006 view 32688


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

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 BC in AFLOW crystal prototype A13B2_hR15_166_a2h_c v002 view 284175
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype A4B_hR15_166_2h_ac v002 view 832721
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002 view 260837
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002 view 2892662
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002 view 111981
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002 view 127216
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002 view 85975
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002 view 5492605
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002 view 155413
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002 view 68233
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002 view 164763
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002 view 2138327
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002 view 62401
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002 view 16012017
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR105_166_ac9h4i v002 view 1589846
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002 view 456889
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR12_166_2h v002 view 122249
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002 view 331955
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR15_166_ac2h v002 view 297299
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002 view 254064
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002 view 902590
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002 view 168885
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002 view 489650
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002 view 98917
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002 view 73277
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002 view 4059214
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002 view 178824
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_oP28_58_3g2h v002 view 398729
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002 view 88345
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_tP48_134_2m2n v002 view 161500
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_tP50_134_a2m2n v002 view 1345930
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB5_aP12_2_i_5i v002 view 570412
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB5_hP6_156_a_a2b2c v002 view 146799
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB5_oI12_44_a_b2c v002 view 78745
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_cP8_215_a_ce v002 view 70603
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_hP8_156_b_4ab2c v002 view 198138
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_hR8_160_a_7a v002 view 139930
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_oP8_25_a_bcdef v002 view 74735
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_tP8_115_b_ce2g v002 view 53104


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 1104


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 26724
Equilibrium zero-temperature lattice constant for diamond C v007 view 88418
Equilibrium zero-temperature lattice constant for fcc C v007 view 41080
Equilibrium zero-temperature lattice constant for sc C v007 view 13676


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 B v005 view 432512
Equilibrium lattice constants for hcp C v005 view 797678


ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for bcc C at zero temperature v006 other view

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantCubicEnergy__TD_475411767977_007

LinearThermalExpansionCoeffCubic__TD_522633393614_001



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