Title
A single sentence description.
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LAMMPS BOP potential for the C-Cu system developed by Zhou, Ward, and Foster (2015) v000 |
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Citations
This panel presents the list of papers that cite the interatomic potential whose page you are on (by its primary sources given below in "How to Cite"). Articles marked by the green star have been determined to have used the potential in computations (as opposed to only citing it as background information) by a machine learning (ML) algorithm developed by the KIM Team that analyzes the full text of the papers. Articles that do not use it are marked with a null symbol, and in cases where no information is available a question mark is shown. The full text of the articles used to train the ML algorithm is provided by the Allen Institute for AI through the Semantic Scholar project. The word cloud to the right is built from the abstracts of the primary sources and using papers to give a sense of the types of physical phenomena to which this interatomic potential is applied. IMPORTANT NOTE: Usage can only be determined for articles for which Semantic Scholar can provide OpenKIM with the full text. Where this is not the case, we ask the community for help in determining usage. If you know whether an article did or did not use a potential, let us know by clicking the cloud icon by the article and completing a one question form. |
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Description |
Mainly a Carbon potential. The Cu is added to allow modeling of growth of C on Cu substrate. Abstract from paper: Carbon is the most widely studied material today because it exhibits special properties not seen in any other materials when in nano dimensions such as nanotube and graphene. Reduction of material defects created during synthesis has become critical to realize the full potential of carbon structures. Molecular dynamics (MD) simulations, in principle, allow defect formation mechanisms to be studied with high fidelity, and can, therefore, help guide experiments for defect reduction. Such MD simulations must satisfy a set of stringent requirements. First, they must employ an interatomic potential formalism that is transferable to a variety of carbon structures. Second, the potential needs to be appropriately parameterized to capture the property trends of important carbon structures, in particular, diamond, graphite, graphene, and nanotubes. Most importantly, the potential must predict the crystalline growth of the correct phases during direct MD simulations of synthesis to achieve a predictive simulation of defect formation. Because an unlimited number of structures not included in the potential parameterization are encountered, the literature carbon potentials are often not sufficient for growth simulations. We have developed an analytical bond order potential for carbon, and have made it available through the public MD simulation package LAMMPS. We demonstrate that our potential reasonably captures the property trends of important carbon phases. Stringent MD simulations convincingly show that our potential accounts not only for the crystalline growth of graphene, graphite, and carbon nanotubes but also for the transformation of graphite to diamond at high pressure. |
Species
The supported atomic species.
| C, Cu |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
Content Origin | LAMMPS package 22-Sep-2017 |
Contributor |
Ronald E. Miller |
Maintainer |
Ronald E. Miller |
Published on KIM | 2019 |
How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Zhou XW, Ward DK, Foster ME. An analytical bond-order potential for carbon. Journal of Computational Chemistry [Internet]. 2015May;36(23):1719–35. Available from: https://doi.org/10.1002/jcc.23949 doi:10.1002/jcc.23949 — (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 BOP potential for the C-Cu system developed by Zhou, Ward, and Foster (2015) v000. OpenKIM; 2019. doi:10.25950/4e29e7d2 [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_784926969362_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_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 |
DOI |
10.25950/4e29e7d2 https://doi.org/10.25950/4e29e7d2 https://search.datacite.org/works/10.25950/4e29e7d2 |
KIM Item Type | Simulator Model |
KIM API Version | 2.1 |
Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
Potential Type | bop |
Simulator Potential | bop |
Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
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F | 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 |
F | 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 |
N/A | 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 |
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.
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.
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.
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.
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.
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.
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.
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.
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) |
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Cohesive energy versus lattice constant curve for bcc Carbon | view | 5262 | |
Cohesive energy versus lattice constant curve for diamond Carbon | view | 4716 | |
Cohesive energy versus lattice constant curve for fcc Carbon | view | 5326 | |
Cohesive energy versus lattice constant curve for sc Carbon | view | 4460 |
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 Cu v003 | view | 2751 | |
Cohesive energy versus lattice constant curve for diamond Cu v003 | view | 2591 | |
Cohesive energy versus lattice constant curve for fcc Cu v003 | view | 2815 | |
Cohesive energy versus lattice constant curve for sc Cu v003 | view | 2815 |
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 bcc C at zero temperature v005 | view | 20342 | |
Elastic constants for diamond C at zero temperature v000 | view | 258701 | |
Elastic constants for fcc C at zero temperature v005 | view | 23262 | |
Elastic constants for sc C at zero temperature v005 | view | 16877 |
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 bcc Cu at zero temperature v006 | view | 5342 | |
Elastic constants for diamond Cu at zero temperature v001 | view | 38483 | |
Elastic constants for fcc Cu at zero temperature v006 | view | 7293 | |
Elastic constants for sc Cu at zero temperature v006 | view | 7166 |
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 hcp C at zero temperature | view | 6481 |
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 hcp Cu at zero temperature v004 | view | 177454 |
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) |
---|---|---|---|
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v000 | view | 59263139 | |
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v000 | view | 170098465 | |
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v000 | view | 87096178 | |
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v000 | view | 323549328 |
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 | 2527 |
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 | 10109 | |
Equilibrium zero-temperature lattice constant for bcc Cu v007 | view | 5246 | |
Equilibrium zero-temperature lattice constant for diamond C v007 | view | 22744 | |
Equilibrium zero-temperature lattice constant for diamond Cu v007 | view | 13787 | |
Equilibrium zero-temperature lattice constant for fcc C v007 | view | 11996 | |
Equilibrium zero-temperature lattice constant for fcc Cu v007 | view | 12572 | |
Equilibrium zero-temperature lattice constant for sc C v007 | view | 10396 | |
Equilibrium zero-temperature lattice constant for sc Cu v007 | view | 6302 |
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 | view | 169152 |
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 Cu v005 | view | 11144797 |
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 fcc Cu at 293.15 K under a pressure of 0 MPa v001 | view | 457751394 |
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) |
---|---|---|---|
Phonon dispersion relations for fcc Cu v004 | view | 66057 |
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) |
---|---|---|---|
Stacking and twinning fault energies for fcc Cu v002 | view | 564429111 |
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) |
---|---|---|---|
Broken-bond fit of high-symmetry surface energies in fcc Cu v004 | view | 567869 |
Test | Error Categories | Link to Error page |
---|---|---|
Classical and first strain gradient elastic constants for fcc copper | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium zero-temperature lattice constant for bcc C v007 | other | view |
Equilibrium zero-temperature lattice constant for diamond C v007 | other | view |
Equilibrium zero-temperature lattice constant for fcc C v007 | other | view |
Equilibrium zero-temperature lattice constant for sc C v007 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium lattice constants for hcp C v005 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Cohesive energy versus <-1 1 0>{1 1 1} shear parameter relation for bcc Cu | mismatch | view |
Cohesive energy versus <-1 1 0>{1 1 1} shear parameter relation for fcc Cu | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
Linear thermal expansion coefficient of diamond C at room temperature under zero pressure | mismatch | view |
Linear thermal expansion coefficient of fcc Cu at room temperature under zero pressure | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
Stacking and twinning fault energies for fcc Cu | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Monovacancy formation energy and relaxation volume for fcc Cu | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
Vacancy formation and migration energy for fcc Cu | mismatch | view |
Verification Check | Error Categories | Link to Error page |
---|---|---|
ForcesNumerDeriv__VC_710586816390_002 | other | view |
SpeciesSupportedAsStated__VC_651200051721_002 | other | view |
UnitConversion__VC_128739598203_000 | mismatch | view |
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000.txz | Tar+XZ | Linux and OS X archive |
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000.zip | Zip | Windows archive |