Title
A single sentence description.
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EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag system developed by Wu and Trinkle (2009) 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
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.
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A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu–Ag EAM potential and first modify the Cu–Ag pair potential to match the FCC/HCP site energy difference then include Cu–Cu pair potential optimization for the entire database. The potential generated from this optimization method gives better agreement to DFT calculations of Cu monomers, dimers, and trimers than previous EAMs as well as a SEAM optimized potential. In trimer calculations, the optimized potential produces the DFT relative energy between FCC and HCP trimers, though a different ground state is predicted. We use the optimized potential to calculate diffusion barriers for Cu monomers, dimers, and trimers. The predicted monomer barrier is the same as DFT, while experimental barriers for monomers and dimers are lower than predicted here. We attribute the difference with experiment to the overestimation of surface adsorption energies by DFT and a simple correction is presented. Our results show that this optimization method is suitable for other heteroepitaxial systems; and that the optimized Cu–Ag EAM can be applied in the study of larger Cu islands on Ag(111). |
Species
The supported atomic species.
| Ag, Cu |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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This potential is only intended for the study of Cu diffusion on the Ag(111) surface. |
Content Origin | NIST IPRP (https://www.ctcms.nist.gov/potentials/Ag.html#Ag-Cu) |
Contributor |
Henry Wu |
Maintainer |
Henry Wu |
Published on KIM | 2018 |
How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Wu HH, Trinkle DR. Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data. Computational Materials Science. 2009;47(2):577–83. doi:10.1016/j.commatsci.2009.09.026 — (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] EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag system developed by Wu and Trinkle (2009) v000. OpenKIM; 2018. doi:10.25950/67d335dd [3] EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [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_270337113239_005 |
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.
| EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 |
DOI |
10.25950/67d335dd https://doi.org/10.25950/67d335dd https://search.datacite.org/works/10.25950/67d335dd |
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 EAM_Dynamo__MD_120291908751_005 |
Driver | EAM_Dynamo__MD_120291908751_005 |
KIM API Version | 2.0 |
Potential Type | eam |
Previous Version | EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_004 |
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 |
B | 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 |
P | 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 |
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.
This potential is only intended for the study of Cu diffusion on the Ag(111) surface.
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 Ag v004 | view | 7753 | |
Cohesive energy versus lattice constant curve for bcc Cu v004 | view | 7753 | |
Cohesive energy versus lattice constant curve for diamond Ag v004 | view | 5689 | |
Cohesive energy versus lattice constant curve for diamond Cu v004 | view | 8945 | |
Cohesive energy versus lattice constant curve for fcc Ag v003 | view | 3103 | |
Cohesive energy versus lattice constant curve for fcc Cu v004 | view | 5560 | |
Cohesive energy versus lattice constant curve for sc Ag v003 | view | 2495 | |
Cohesive energy versus lattice constant curve for sc Cu v004 | view | 5480 |
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 Ag at zero temperature v006 | view | 1887 | |
Elastic constants for bcc Cu at zero temperature v006 | view | 1919 | |
Elastic constants for fcc Ag at zero temperature v006 | view | 6046 | |
Elastic constants for fcc Cu at zero temperature v006 | view | 1919 | |
Elastic constants for sc Ag at zero temperature v006 | view | 1727 | |
Elastic constants for sc Cu at zero temperature v006 | view | 5854 |
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 Ag at zero temperature v004 | view | 1337 | |
Elastic constants for hcp Cu at zero temperature v004 | view | 1783 |
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 v001 | view | 10135710 | |
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v001 | view | 33572307 | |
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v001 | view | 20303065 | |
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v001 | view | 68660168 |
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 Ag v007 | view | 1759 | |
Equilibrium zero-temperature lattice constant for bcc Cu v007 | view | 1823 | |
Equilibrium zero-temperature lattice constant for diamond Ag v007 | view | 2175 | |
Equilibrium zero-temperature lattice constant for diamond Cu v007 | view | 3039 | |
Equilibrium zero-temperature lattice constant for fcc Ag v007 | view | 3871 | |
Equilibrium zero-temperature lattice constant for fcc Cu v007 | view | 3455 | |
Equilibrium zero-temperature lattice constant for sc Ag v007 | view | 2143 | |
Equilibrium zero-temperature lattice constant for sc Cu v007 | view | 2399 |
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 Ag v005 | view | 22540 | |
Equilibrium lattice constants for hcp Cu v005 | view | 27665 |
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 Ag at 293.15 K under a pressure of 0 MPa v001 | view | 5875292 | |
Linear thermal expansion coefficient of fcc Cu at 293.15 K under a pressure of 0 MPa v001 | view | 6992859 |
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 Ag v004 | view | 50894 | |
Phonon dispersion relations for fcc Cu v004 | view | 43153 |
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 Ag v002 | view | 6229250 | |
Stacking and twinning fault energies for fcc Cu v002 | view | 9383141 |
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 Ag v004 | view | 24536 | |
Broken-bond fit of high-symmetry surface energies in fcc Cu v004 | view | 34068 |
Test | Error Categories | Link to Error page |
---|---|---|
Elastic constants for diamond Ag at zero temperature v001 | other | view |
Elastic constants for diamond Cu at zero temperature v001 | other | view |
Verification Check | Error Categories | Link to Error page |
---|---|---|
PeriodicitySupport__VC_895061507745_004 | other | view |
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005.txz | Tar+XZ | Linux and OS X archive |
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.
EAM_Dynamo__MD_120291908751_005.txz | Tar+XZ | Linux and OS X archive |
EAM_Dynamo__MD_120291908751_005.zip | Zip | Windows archive |