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Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004

Interatomic potential for Carbon (C), Silicon (Si).
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Title
A single sentence description.
Tersoff-style three-body potential for SiC (with SiII parameter set) developed by Erhart and Albe (2005) v004
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.
Tersoff-style three-body potential for silicon, carbon and silicon carbide by Erhart and Albe (2005). This uses the parameter set Si II for the Si-Si interactions. This parameter set is recommended for pure silicon, the Si-C and C-C interactions are only included for completeness. For simulations of SiC, the latest version of model Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848 is recommended.
Species
The supported atomic species.
C, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Tobias Brink
Maintainer Tobias Brink
Implementer Tobias Brink
Developer Paul Erhart
Karsten Albe
Published on KIM 2021
How to Cite

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

[1] Erhart P, Albe K. Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide. Physical Review B. 2005Jan;71(3):035211. doi:10.1103/PhysRevB.71.035211 — (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] Brink T, Erhart P, Albe K. Tersoff-style three-body potential for SiC (with SiII parameter set) developed by Erhart and Albe (2005) v004. OpenKIM; 2021. doi:10.25950/6aa22835

[3] Brink T, Thompson AP, Farrell DE, Wen M, Tersoff J, Nord J, et al. Model driver for Tersoff-style potentials ported from LAMMPS v005. OpenKIM; 2021. doi:10.25950/9a7dc96c

[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_408791041969_004
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.
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004
DOI 10.25950/6aa22835
https://doi.org/10.25950/6aa22835
https://commons.datacite.org/doi.org/10.25950/6aa22835
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 Tersoff_LAMMPS__MD_077075034781_005
DriverTersoff_LAMMPS__MD_077075034781_005
KIM API Version2.2
Potential Type tersoff
Previous Version Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; 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-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


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: Si


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: Si
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: Si
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: Si
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: Si
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
Species: Si


Cubic Crystal Basic Properties Table

Species: C

Species: Si





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 2715
Cohesive energy versus lattice constant curve for bcc Si v004 view 2477
Cohesive energy versus lattice constant curve for diamond C v004 view 2914
Cohesive energy versus lattice constant curve for diamond Si v004 view 2238
Cohesive energy versus lattice constant curve for fcc C v004 view 2725
Cohesive energy versus lattice constant curve for fcc Si v004 view 2467
Cohesive energy versus lattice constant curve for sc C v004 view 2871
Cohesive energy versus lattice constant curve for sc Si v004 view 2429


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 CSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 87463
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v001 view 61937
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 3321831
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 view 242948
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 view 1712560
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 70676
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 119781
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 120443
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 219757
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 view 78627
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 view 63903
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 94970
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 386213
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 73694
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 56246
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 90553
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 232567
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 view 61326
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 view 55952
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 view 55731
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 46602
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 view 94602
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 56982
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 120885
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 view 39902
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 view 51902
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 68541
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 163879
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 144959
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 view 45571
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 view 62577
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 view 62136
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 view 37694
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 view 43951
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 358679
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 view 70013
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 1382519
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 view 58896
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 62357
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 view 315317
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 view 86430
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 view 66038
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001 view 68025
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 229990
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 view 133768
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 497380
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 view 59927
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 49031
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 view 54921
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 53890
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 304200
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v001 view 106087
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 80246
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v001 view 72443
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v001 view 72148
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v001 view 68909
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v001 view 101228
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v001 view 207389
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v001 view 115952
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v001 view 177499
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v001 view 130456
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v001 view 161597
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v001 view 59927
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v001 view 217328
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v001 view 60442
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v001 view 105056
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v001 view 157916
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v001 view 87314
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v001 view 156370
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v001 view 185156


Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

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 v002 view 2359129
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 1014814


Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
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)
Monovacancy formation energy and relaxation volume for diamond Si view 181916


Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
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)
Vacancy formation and migration energy for diamond Si view 3527379





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