Title
A single sentence description.
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EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ta system developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000 |
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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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An EAM potential for the Cu-Ta system developed by Zhou, Johnson, and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential distributed with LAMMPS (available in OpenKIM, see https://openkim.org/cite/MO_547744193826_000). |
Species
The supported atomic species.
| Cu, Ta |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
Content Origin | NIST IPRP (https://www.ctcms.nist.gov/potentials/Cu.html) |
Contributor |
Ellad B. Tadmor |
Maintainer |
Ellad B. Tadmor |
Developer |
Xiaowang Zhou R. A. Johnson Wadley, H. N. G. |
Published on KIM | 2018 |
How to Cite |
This Model originally published in [1-2] is archived in OpenKIM [3-6]. [1] Zhou XW, Wadley HNG, Johnson RA, Larson DJ, Tabat N, Cerezo A, et al. Atomic scale structure of sputtered metal multilayers. Acta Materialia. 2001;49(19):4005–15. doi:10.1016/S1359-6454(01)00287-7 [2] Zhou XW, Johnson RA, Wadley HNG. Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers. Phys Rev B. 2004;69(14):144113. doi:10.1103/PhysRevB.69.144113 — (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. [3] Zhou X, Johnson RA, Wadley HNG. EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ta system developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000. OpenKIM; 2018. doi:10.25950/fbcd3df9 [4] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [5] 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 [6] 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
This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm. |
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.
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
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Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| MO_950828638160_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.
| EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuTa__MO_950828638160_000 |
DOI |
10.25950/fbcd3df9 https://doi.org/10.25950/fbcd3df9 https://commons.datacite.org/doi.org/10.25950/fbcd3df9 |
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 |
Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
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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 |
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 |
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 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)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 Cu v004 | view | 4957 | |
Cohesive energy versus lattice constant curve for bcc Ta v004 | view | 4028 | |
Cohesive energy versus lattice constant curve for diamond Cu v004 | view | 4356 | |
Cohesive energy versus lattice constant curve for diamond Ta v004 | view | 4307 | |
Cohesive energy versus lattice constant curve for fcc Cu v004 | view | 4386 | |
Cohesive energy versus lattice constant curve for fcc Ta v004 | view | 4564 | |
Cohesive energy versus lattice constant curve for sc Cu v004 | view | 5293 | |
Cohesive energy versus lattice constant curve for sc Ta v004 | view | 3799 |
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 | 7293 | |
Elastic constants for bcc Ta at zero temperature v006 | view | 1663 | |
Elastic constants for fcc Cu at zero temperature v006 | view | 2463 | |
Elastic constants for fcc Ta at zero temperature v006 | view | 1919 | |
Elastic constants for sc Cu at zero temperature v006 | view | 2079 | |
Elastic constants for sc Ta at zero temperature v006 | view | 1983 |
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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Elastic constants for hcp Cu at zero temperature v004 | view | 2006 | |
Elastic constants for hcp Ta at zero temperature v004 | view | 1942 |
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 Cu in AFLOW crystal prototype A_cF4_225_a v001 | view | 71265 | |
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001 | view | 74725 |
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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Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cF4_225_a v002 | view | 82381 | |
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cI2_229_a v002 | view | 84001 | |
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i v002 | view | 99903 | |
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij v002 | view | 69692 | |
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP4_127_g v002 |