Title
A single sentence description.
|
LAMMPS MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v000 |
---|---|
Description | Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence. |
Species
The supported atomic species.
| Al, U |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
Content Origin | NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-U) |
Contributor |
karls |
Maintainer |
karls |
Author | |
Publication Year | 2019 |
Item Citation |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Pascuet MI, Fernández JR. Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy. Journal of Nuclear Materials. 2015;467:229–39. doi:10.1016/j.jnucmat.2015.09.030 [2] Karls DS. LAMMPS MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v000. OpenKIM; 2019. doi:10.25950/cab2388d [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. |
Short KIM ID
The unique KIM identifier code.
| SM_721930391003_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_PascuetFernandez_2015_AlU__SM_721930391003_000 |
DOI |
10.25950/cab2388d https://doi.org/10.25950/cab2388d https://search.datacite.org/works/10.25950/cab2388d |
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) |
---|---|---|---|---|---|
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 |
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 muliplied 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) |
---|---|---|---|
CohesiveEnergyVsLatticeConstant_bcc_Al__TE_320860761056_003 | view | 2719 | |
CohesiveEnergyVsLatticeConstant_bcc_U__TE_998476834779_003 | view | 2431 | |
CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_003 | view | 2463 | |
CohesiveEnergyVsLatticeConstant_diamond_U__TE_505996160352_003 | view | 2719 | |
CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_003 | view | 2367 | |
CohesiveEnergyVsLatticeConstant_fcc_U__TE_628749366382_003 | view | 2783 | |
CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_003 | view | 2719 | |
CohesiveEnergyVsLatticeConstant_sc_U__TE_683111778142_003 | view | 2559 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
ElasticConstantsCubic_bcc_Al__TE_143620255826_006 | view | 2367 | |
ElasticConstantsCubic_bcc_U__TE_451439446123_006 | view | 2687 | |
ElasticConstantsCubic_diamond_Al__TE_677832100573_001 | view | 11612 | |
ElasticConstantsCubic_diamond_U__TE_683577380968_001 | view | 18330 | |
ElasticConstantsCubic_fcc_Al__TE_944469580177_006 | view | 2431 | |
ElasticConstantsCubic_fcc_U__TE_287932658059_006 | view | 9373 | |
ElasticConstantsCubic_sc_Al__TE_566227372929_006 | view | 2815 | |
ElasticConstantsCubic_sc_U__TE_973748503699_006 | view | 2303 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
ElasticConstantsHexagonal_hcp_Al__TE_064090254718_003 | view | 5198 | |
ElasticConstantsHexagonal_hcp_U__TE_105927817157_003 | view | 5454 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Al__TE_328628786494_000 | view | 15400230 | |
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc110_Al__TE_522288021788_000 | view | 51122853 | |
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Al__TE_918853243284_002 | view | 6692376 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_007 | view | 2559 | |
LatticeConstantCubicEnergy_bcc_U__TE_515182416719_007 | view | 7262 | |
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007 | view | 8573 | |
LatticeConstantCubicEnergy_diamond_U__TE_886743562098_007 | view | 9245 | |
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007 | view | 9981 | |
LatticeConstantCubicEnergy_fcc_U__TE_360968295070_007 | view | 7645 | |
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007 | view | 6686 | |
LatticeConstantCubicEnergy_sc_U__TE_607611816448_007 | view | 7741 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
LatticeConstantHexagonalEnergy_hcp_Al__TE_248740869817_004 | view | 9208 | |
LatticeConstantHexagonalEnergy_hcp_U__TE_759855231723_004 | view | 11069 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
LinearThermalExpansionCoeffCubic_fcc_Al__TE_957040092249_001 | view | 26292943 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
PhononDispersionCurve_fcc_Al__TE_363050395011_004 | view | 57740 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
StackingFaultFccCrystal_0bar_Al__TE_104913236993_002 | view | 14194607 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_004 | view | 249002 |
Test | Error Categories | Link to Error page |
---|---|---|
ElasticConstantsFirstStrainGradientNumerical_fcc_Al__TE_531821030293_000 | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_fcc_Al_100__TE_918853243284_000 | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
LatticeConstantHexagonalEnergy_hcp_Al__TE_248740869817_005 | other | view |
LatticeConstantHexagonalEnergy_hcp_U__TE_759855231723_005 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
LinearThermalExpansionCoeff_fcc_Al__TE_957040092249_000 | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
VacancyFormationEnergyRelaxationVolume_fcc_Al__TE_472472909360_000 | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
VacancyFormationMigration_fcc_Al__TE_209799619356_000 | mismatch | view |
Verification Check | Error Categories | Link to Error page |
---|---|---|
UnitConversion__VC_128739598203_000 | mismatch | view |
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000.txz | Tar+XZ | Linux and OS X archive |
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000.zip | Zip | Windows archive |