Title
A single sentence description.
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EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) 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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EAM potential for the Al-Mg system developed by Liu and Adams (1998) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al. |
Species
The supported atomic species.
| Al, Mg |
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/Al.html#Al-Mg). Note: The parameter file was modified replacing Fortran double precision notation with standard exponential notation. |
Contributor |
Ellad B. Tadmor |
Maintainer |
Ellad B. Tadmor |
Developer |
XY Liu J. B. Adams |
Published on KIM | 2018 |
How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Liu X-Y, Adams JB. Grain-boundary segregation in Al–10%Mg alloys at hot working temperatures. Acta Materialia. 1998;46(10):3467–76. doi:10.1016/S1359-6454(98)00038-X — (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] Liu XY, Adams JB. EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000. OpenKIM; 2018. doi:10.25950/3f4d32ac [3] 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 [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. |
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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Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| MO_019873715786_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_LiuAdams_1998_AlMg__MO_019873715786_000 |
DOI |
10.25950/3f4d32ac https://doi.org/10.25950/3f4d32ac https://commons.datacite.org/doi.org/10.25950/3f4d32ac |
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) |
---|---|---|---|---|---|
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 |
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 |
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) |
---|---|---|---|
Cohesive energy versus lattice constant curve for bcc Al v004 | view | 2870 | |
Cohesive energy versus lattice constant curve for bcc Mg v004 | view | 2347 | |
Cohesive energy versus lattice constant curve for diamond Al v004 | view | 3168 | |
Cohesive energy versus lattice constant curve for diamond Mg v004 | view | 2586 | |
Cohesive energy versus lattice constant curve for fcc Al v004 | view | 2268 | |
Cohesive energy versus lattice constant curve for fcc Mg v004 | view | 2650 | |
Cohesive energy versus lattice constant curve for sc Al v004 | view | 2576 | |
Cohesive energy versus lattice constant curve for sc Mg v004 | view | 2298 |
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 AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg at zero temperature and pressure v000 | view | 175779 |
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 Al at zero temperature v006 | view | 4926 | |
Elastic constants for bcc Mg at zero temperature v006 | view | 2175 | |
Elastic constants for fcc Al at zero temperature v006 | view | 2015 | |
Elastic constants for fcc Mg at zero temperature v006 | view | 1599 | |
Elastic constants for sc Al at zero temperature v006 | view | 6526 | |
Elastic constants for sc Mg at zero temperature v006 | view | 1791 |
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 Al at zero temperature v004 | view | 1560 | |
Elastic constants for hcp Mg at zero temperature v004 | view | 1878 |
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 Al v003 | view | 6104507 | |
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001 | view | 19639193 | |
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001 | view | 16733078 | |
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 | view | 69243176 |
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 Al v007 | view | 1535 | |
Equilibrium zero-temperature lattice constant for bcc Mg v007 | view | 1695 | |
Equilibrium zero-temperature lattice constant for diamond Al v007 | view | 2271 | |
Equilibrium zero-temperature lattice constant for diamond Mg v007 | view | 4063 | |
Equilibrium zero-temperature lattice constant for fcc Al v007 | view | 4095 | |
Equilibrium zero-temperature lattice constant for fcc Mg v007 | view | 3839 | |
Equilibrium zero-temperature lattice constant for sc Al v007 | view | 1919 | |
Equilibrium zero-temperature lattice constant for sc Mg v007 | view | 2175 |
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 Al v005 | view | 14740 | |
Equilibrium lattice constants for hcp Mg v005 | view | 25310 |
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 Al at 293.15 K under a pressure of 0 MPa v002 | view | 1003889 |
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 Al v004 | view | 51982 |
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 Al v002 | view | 8286239 |
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 Al v004 | view | 29046 |
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 fcc Al | view | 347930 | |
Monovacancy formation energy and relaxation volume for hcp Mg | view | 309132 |
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 fcc Al | view | 1569221 | |
Vacancy formation and migration energy for hcp Mg | view | 706757 |
Test | Error Categories | Link to Error page |
---|---|---|
Elastic constants for diamond Al at zero temperature v001 | other | view |
Elastic constants for diamond Mg at zero temperature v001 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg v000 | other | view |
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm v000 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium zero-temperature lattice constant for bcc Mg | other | view |
Equilibrium zero-temperature lattice constant for diamond Al | other | view |
Equilibrium zero-temperature lattice constant for diamond Mg | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium lattice constants for hcp Al | other | view |
Equilibrium lattice constants for hcp Mg | other | view |
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000.txz | Tar+XZ | Linux and OS X archive |
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000.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 |
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