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ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000

Interatomic potential for Carbon (C).
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Title
A single sentence description.
Three-body cluster potential for C by Khor and Das Sarma (1988) v000
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

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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.
Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. We obtain two basic relationships linking equilibrium interatomic distances and cohesive energies to the coordination number for a large range of phases of silicon. The relationships are also valid for germanium and carbon, covering, in the latter case, double and triple carbon-carbon bonds, where pi-bonding is important. Based on these ideas we discuss the construction of the universal interatomic potential for these three substances. This potential, which uses very few parameters, should be useful, particularly for surface studies.
Species
The supported atomic species.
C
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Anshul Chawla
Maintainer Anshul Chawla
Developer Kok-Eam Khor
Sankar Das Sarma
Published on KIM 2019
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Khor KE, Das Sarma S. Proposed universal interatomic potential for elemental tetrahedrally bonded semiconductors. Phys Rev B. 1988;38(5):3318–22. doi:10.1103/PhysRevB.38.3318 — (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] Khor K-E, Sarma SD. Three-body cluster potential for C by Khor and Das Sarma (1988) v000. OpenKIM; 2019. doi:10.25950/dfcfda42

[3] Chawla A, Karls DS, Khor K-E, Sarma SD. Three-body bond-order potential by Khor and Das Sarma (1988) v000. OpenKIM; 2019. doi:10.25950/b2df2fd7

[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_454320668790_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.
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000
DOI 10.25950/dfcfda42
https://doi.org/10.25950/dfcfda42
https://commons.datacite.org/doi.org/10.25950/dfcfda42
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 ThreeBodyBondOrder_KDS__MD_697985444380_000
DriverThreeBodyBondOrder_KDS__MD_697985444380_000
KIM API Version2.0
Potential Type kds

(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
P 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
N/A 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


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.

(No matching species)

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: 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 1999
Cohesive energy versus lattice constant curve for diamond C v004 view 2337
Cohesive energy versus lattice constant curve for fcc C v004 view 2135
Cohesive energy versus lattice constant curve for sc C v004 view 2089


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 C in AFLOW crystal prototype A_cF240_202_h2i v001 view 211308872
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 135683
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 142382
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 1268113
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 52786
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 2971176
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 53001238
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 62354944


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 1056


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 2335
Equilibrium zero-temperature lattice constant for diamond C v007 view 2623
Equilibrium zero-temperature lattice constant for fcc C v007 view 2431
Equilibrium zero-temperature lattice constant for sc C v007 view 2559


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 69020


ElasticConstantsHexagonal__TD_612503193866_004
Test Error Categories Link to Error page
Elastic constants for hcp C at zero temperature v004 other view

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 other view

LatticeConstantHexagonalEnergy__TD_942334626465_004
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp C other view

LinearThermalExpansionCoeffCubic__TD_522633393614_002

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view




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