Title
A single sentence description.
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LAMMPS MEAM potential for Cu developed by Asadi et al. (2015) v000 |
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Citations
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Description | The two-phase solid–liquid coexisting structures of Ni, Cu, and Al are studied by molecular dynamics (MD) simulations using the second nearest-neighbor (2NN) modified-embedded atom method (MEAM) potential. For this purpose, the existing 2NN-MEAM parameters for Ni and Cu were modified to make them suitable for the MD simulations of the problems related to the two-phase solid–liquid coexistence of these elements. Using these potentials, we compare calculated low-temperature properties of Ni, Cu, and Al, such as elastic constants, structural energy differences, vacancy formation energy, stacking fault energies, surface energies, specific heat and thermal expansion coefficient with experimental data. The solid-liquid coexistence approach is utilized to accurately calculate the melting points of Ni, Cu, and Al. The MD calculations of the expansion in melting, latent heat and the liquid structure factor are also compared with experimental data. In addition, the solid–liquid interface free energy and surface anisotropy of the elements are determined from the interface fluctuations, and the predictions are compared to the experimental and computational data in the literature. |
Species
The supported atomic species.
| Cu |
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 |
Daniel S. Karls |
Maintainer |
Daniel S. Karls |
Published on KIM | 2019 |
How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Asadi E, Zaeem MA, Nouranian S, Baskes MI. Two-phase solid–liquid coexistence of Ni, Cu, and Al by molecular dynamics simulations using the modified embedded-atom method. Acta Materialia. 2015;86:169–81. doi:10.1016/j.actamat.2014.12.010 — (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 MEAM potential for Cu developed by Asadi et al. (2015) v000. OpenKIM; 2019. doi:10.25950/922afc2b [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_239791545509_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_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 |
DOI |
10.25950/922afc2b https://doi.org/10.25950/922afc2b https://search.datacite.org/works/10.25950/922afc2b |
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 | meam |
Simulator Potential | meam/c |
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 |
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 Cu v003 | view | 2623 | |
Cohesive energy versus lattice constant curve for diamond Cu v003 | view | 2079 | |
Cohesive energy versus lattice constant curve for fcc Cu v003 | view | 2559 | |
Cohesive energy versus lattice constant curve for sc Cu v003 | view | 2303 |
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 bcc Cu at zero temperature v006 | view | 2463 | |
Elastic constants for diamond Cu at zero temperature v001 | view | 7773 | |
Elastic constants for fcc Cu at zero temperature v006 | view | 2559 | |
Elastic constants for sc Cu at zero temperature v006 | view | 8765 |
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 | 2069 |
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 | 5191381 | |
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v000 | view | 11576372 | |
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v000 | view | 7123157 | |
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v000 | view | 32287789 |
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 zero-temperature lattice constant for bcc Cu v007 | view | 4798 | |
Equilibrium zero-temperature lattice constant for diamond Cu v007 | view | 9309 | |
Equilibrium zero-temperature lattice constant for fcc Cu v007 | view | 10109 | |
Equilibrium zero-temperature lattice constant for sc Cu v007 | view | 6366 |
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 | 46353 |
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 | 58700 |
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 | 8116825 |
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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Broken-bond fit of high-symmetry surface energies in fcc Cu v004 | view | 85059 |
Test | Error Categories | Link to Error page |
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Classical and first strain gradient elastic constants for fcc copper | mismatch | view |
Test | Error Categories | Link to Error page |
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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 |
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Linear thermal expansion coefficient of fcc Cu at room temperature under zero pressure | mismatch | view |
Test | Error Categories | Link to Error page |
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Monovacancy formation energy and relaxation volume for fcc Cu | mismatch | view |
Test | Error Categories | Link to Error page |
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Vacancy formation and migration energy for fcc Cu | mismatch | view |
Verification Check | Error Categories | Link to Error page |
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PeriodicitySupport__VC_895061507745_003 | other | view |
UnitConversion__VC_128739598203_000 | mismatch | view |
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000.txz | Tar+XZ | Linux and OS X archive |
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000.zip | Zip | Windows archive |