Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000
| Title
A single sentence description.
|
LAMMPS ADP potential for Al-Cu developed by Apostol and Mishin (2011) v000 |
|---|---|
| Description | An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the θ and θ′ phases of this system. It predicts the θ′ phase to be more stable than θ at 0 K but to become less stable at hight temperatures due to vibrational entropy. The temperate and entropy of this phase transformation are in good agreement with previous first-principles calculations [C. Wolverton and V. Ozoliņš, Phys. Rev. Lett. 86, 5518 (2001)]. The potential provides a reasonable description of the phase stability across the Al-Cu phase diagram, dilute heats of solution, and other thermodynamic properties. It has also been tested for generalized stacking fault energies in the presence of a copper layer embedded in Al. This configuration bears some resemblance to Guinier-Preston zones that strengthen Al-Cu alloys. The trends predicted by the potential for uniform shearing of this configuration are in agreement with results of first-principles density-functional calculations performed in this work. The potential is expected to be suitable for atomistic simulations of precipitation hardening of Al-Cu alloys. Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ (https://www.ctcms.nist.gov/potentials/system/Al/faq.html#ADP). |
| Species
The supported atomic species.
| Al, Cu |
| 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-Cu) |
| Contributor |
tadmor |
| Maintainer |
tadmor |
| Author | |
| Publication Year | 2019 |
| Item Citation |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Apostol F, Mishin Y. Interatomic potential for the Al-Cu system. Physical Review B. 2011Feb;83(5):054116. doi:10.1103/PhysRevB.83.054116 [2] Tadmor E. LAMMPS ADP potential for Al-Cu developed by Apostol and Mishin (2011) v000. OpenKIM; 2019. doi:10.25950/acf55448 [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_667696763561_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_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 |
| DOI |
10.25950/acf55448 https://doi.org/10.25950/acf55448 https://search.datacite.org/works/10.25950/acf55448 |
| 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 | adp |
| Simulator Potential | adp |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Tcl |
Verification Check Dashboard
(Click here to learn more about Verification Checks)| 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 |
Visualizers (in-page)
BCC Lattice Constant
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.
Species: Al
Species: Cu
Cohesive Energy Graph
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.
Species: Cu
Species: Al
Diamond Lattice Constant
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.
Species: Cu
Species: Al
FCC Elastic Constants
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.
Species: Al
Species: Cu
FCC Lattice Constant
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.
Species: Cu
Species: Al
FCC Stacking Fault Energies
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.
Species: Cu
Species: Al
FCC Surface Energies
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.
Species: Al
Species: Cu
SC Lattice Constant
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.
Species: Cu
Species: Al
Cubic Crystal Basic Properties Table
Species: AlSpecies: Cu
Tests
CohesiveEnergyVsLatticeConstant__TD_554653289799_003
This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
| 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 | 4191 | |
| CohesiveEnergyVsLatticeConstant_bcc_Cu__TE_864632638496_003 | view | 4255 | |
| CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_003 | view | 4351 | |
| CohesiveEnergyVsLatticeConstant_diamond_Cu__TE_596332570306_003 | view | 4127 | |
| CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_003 | view | 4063 | |
| CohesiveEnergyVsLatticeConstant_fcc_Cu__TE_311348891940_003 | view | 4223 | |
| CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_003 | view | 4255 | |
| CohesiveEnergyVsLatticeConstant_sc_Cu__TE_767437873249_003 | view | 4223 |
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
| 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 | 3519 | |
| ElasticConstantsCubic_bcc_Cu__TE_091603841600_006 | view | 3295 | |
| ElasticConstantsCubic_diamond_Al__TE_677832100573_001 | view | 30102 | |
| ElasticConstantsCubic_diamond_Cu__TE_330878926469_001 | view | 50735 | |
| ElasticConstantsCubic_fcc_Al__TE_944469580177_006 | view | 7421 | |
| ElasticConstantsCubic_fcc_Cu__TE_188557531340_006 | view | 3615 | |
| ElasticConstantsCubic_sc_Al__TE_566227372929_006 | view | 3583 | |
| ElasticConstantsCubic_sc_Cu__TE_319353354686_006 | view | 3391 |
Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
| 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_004 | view | 3215 | |
| ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_004 | view | 3184 |
Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
| 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 | 5022 | |
| LatticeConstantCubicEnergy_bcc_Cu__TE_873531926707_007 | view | 5630 | |
| LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_007 | view | 8637 | |
| LatticeConstantCubicEnergy_diamond_Cu__TE_939141232476_007 | view | 11420 | |
| LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_007 | view | 20089 | |
| LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007 | view | 14139 | |
| LatticeConstantCubicEnergy_sc_Al__TE_272202056996_007 | view | 8061 | |
| LatticeConstantCubicEnergy_sc_Cu__TE_904717264736_007 | view | 6686 |
Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
| 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_005 | view | 105409 | |
| LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_005 | view | 153768 |
Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
| 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 | 59148 | |
| PhononDispersionCurve_fcc_Cu__TE_575177044018_004 | view | 61963 |
Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.
| 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 | 6996762 | |
| StackingFaultFccCrystal_0bar_Cu__TE_090810770014_002 | view | 9280137 |
Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:
E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c
E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.
In Python, these two fits take the following form:
def BrokenBondFCC(params, index):
import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)
return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]
def BrokenBondBCC(params, x, y, z):
import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)
return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c
E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.
In Python, these two fits take the following form:
def BrokenBondFCC(params, index):
import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)
return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]
def BrokenBondBCC(params, x, y, z):
import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)
return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
| 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 | 96671 | |
| SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004 | view | 137905 |
Errors
CohesiveEnergyVsLatticeConstant__TD_554653289799_002| Test | Error Categories | Link to Error page |
|---|---|---|
| CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_002 | other | view |
| CohesiveEnergyVsLatticeConstant_diamond_Cu__TE_596332570306_002 | other | view |
| CohesiveEnergyVsLatticeConstant_sc_Cu__TE_767437873249_002 | other | view |
ElasticConstantsCubic__TD_011862047401_004
| Test | Error Categories | Link to Error page |
|---|---|---|
| ElasticConstantsCubic_fcc_Cu__TE_188557531340_004 | other | view |
ElasticConstantsFirstStrainGradient__TD_361847723785_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| ElasticConstantsFirstStrainGradientNumerical_fcc_Al__TE_531821030293_000 | mismatch | view |
| ElasticConstantsFirstStrainGradientNumerical_fcc_Cu__TE_948689877911_000 | mismatch | view |
ElasticConstantsHexagonal__TD_612503193866_003
| Test | Error Categories | Link to Error page |
|---|---|---|
| ElasticConstantsHexagonal_hcp_Al__TE_064090254718_003 | other | view |
Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_Cubic_Crystal__TD_410381120771_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_fcc_Al_100__TE_918853243284_000 | mismatch | view |
LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001
| Test | Error Categories | Link to Error page |
|---|---|---|
| LatticeInvariantShearPathCubicCrystalCBKIM_bcc_Cu__TE_946706801883_000 | mismatch | view |
| LatticeInvariantShearPathCubicCrystalCBKIM_fcc_Cu__TE_376068270983_000 | mismatch | view |
LinearThermalExpansionCoeffCubic__TD_522633393614_001
| Test | Error Categories | Link to Error page |
|---|---|---|
| LinearThermalExpansionCoeffCubic_fcc_Al__TE_957040092249_001 | other | view |
| LinearThermalExpansionCoeffCubic_fcc_Cu__TE_335019190158_001 | other | view |
PhononDispersionCurve__TD_530195868545_003
| Test | Error Categories | Link to Error page |
|---|---|---|
| PhononDispersionCurve_fcc_Cu__TE_575177044018_003 | other | view |
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
| Test | Error Categories | Link to Error page |
|---|---|---|
| SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_003 | other | view |
| SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_003 | other | view |
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| VacancyFormationEnergyRelaxationVolume_fcc_Al__TE_472472909360_000 | mismatch | view |
| VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000 | mismatch | view |
VacancyFormationMigration__TD_554849987965_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| VacancyFormationMigration_fcc_Al__TE_209799619356_000 | mismatch | view |
| VacancyFormationMigration_fcc_Cu__TE_038488899376_000 | mismatch | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| UnitConversion__VC_128739598203_000 | mismatch | view |
Download
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