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EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005

Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for the Al-Cu system developed by Cai and Ye (1996) v005
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.
A simple analytical embedded-atom method (EAM) model is developed. The model includes a long-range force. In this model, the electron-density function is taken as a decreasing exponential function, the two-body potential is defined as a function like a form given by Rose et al. [Phys. Rev. B 33, 7983 (1986)], and the embedding energy is assumed to be an universal form recently suggested by Banerjea and Smith. The embedding energy has a positive curvature. The model is applied to seven fcc metals (Al, Ag, Au, Cu, Ni, Pd, and Pt) and their binary alloys. All the considered properties, whether for pure metal systems or for alloy systems, are predicted to be satisfactory at least qualitatively. The model resolves the problems of Johnson’s model for predicting the properties of the alloys involving metal Pd. However, more importantly, (i) by investigating the structure stability of seven fcc metals using the present model, we found that the stability energy is dominated by both the embedding energy and the pair potential for fcc-bcc stability while the pair potential dominates and is underestimated for fcc-hcp stability; and (ii) we find that the predicted total energy as a function of lattice parameter is in good agreement with the equation of state of Rose et al. for all seven fcc metals, and that this agreement is closely related to the electron density, i.e., the lower the contribution from atoms of the second-nearest neighbor to host density, the better the agreement becomes. We conclude the following: (i) for an EAM, where angle force is not considered, the long-range force is necessary for a prediction of the structure stability; or (ii) the dependence of the electron density on angle should be considered so as to improve the structure-stability energy. The conclusions are valid for all EAM models where an angle force is not considered.
Species
The supported atomic species.
Al, Cu
Contributor spkim
Maintainer spkim
Author Sang-Pil Kim
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Cai J, Ye YY (1996) Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys. Physical Review B 54(12):8398–8410. doi:10.1103/PhysRevB.54.8398

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_942551040047_005
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_CaiYe_1996_AlCu__MO_942551040047_005
DOI 10.25950/73668fb7
https://doi.org/10.25950/73668fb7
https://search.datacite.org/works/10.25950/73668fb7
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver EAM_Dynamo__MD_120291908751_005
DriverEAM_Dynamo__MD_120291908751_005
KIM API Version2.0
Previous Version EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_004

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
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

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

Click on any thumbnail to get a full size image.



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: Al
Species: Cu

Click on any thumbnail to get a full size image.



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: Al
Species: Cu

Click on any thumbnail to get a full size image.



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: Al
Species: Cu

Click on any thumbnail to get a full size image.



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: Al
Species: Cu

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Al

Species: Cu



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_002
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_002 view 1906
CohesiveEnergyVsLatticeConstant_bcc_Cu__TE_864632638496_002 view 2236
CohesiveEnergyVsLatticeConstant_diamond_Al__TE_024193005713_002 view 2053
CohesiveEnergyVsLatticeConstant_diamond_Cu__TE_596332570306_002 view 1979
CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_002 view 2419
CohesiveEnergyVsLatticeConstant_fcc_Cu__TE_311348891940_002 view 2639
CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_002 view 2456
CohesiveEnergyVsLatticeConstant_sc_Cu__TE_767437873249_002 view 2529
ElasticConstantsCubic__TD_011862047401_004
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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_004 view 3152
ElasticConstantsCubic_bcc_Cu__TE_091603841600_004 view 3042
ElasticConstantsCubic_fcc_Al__TE_944469580177_004 view 3189
ElasticConstantsCubic_fcc_Cu__TE_188557531340_004 view 4398
ElasticConstantsCubic_sc_Al__TE_566227372929_004 view 3225
ElasticConstantsCubic_sc_Cu__TE_319353354686_004 view 3885
ElasticConstantsHexagonal__TD_612503193866_003
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_003 view 3922
ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_003 view 3555
LatticeConstantCubicEnergy__TD_475411767977_005
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_005 view 1503
LatticeConstantCubicEnergy_bcc_Cu__TE_873531926707_005 view 1210
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_005 view 1613
LatticeConstantCubicEnergy_diamond_Cu__TE_939141232476_005 view 1613
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_005 view 1613
LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_005 view 1686
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_005 view 1466
LatticeConstantCubicEnergy_sc_Cu__TE_904717264736_005 view 1686
LatticeConstantHexagonalEnergy__TD_942334626465_004
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_004 view 17007
LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_004 view 15358
PhononDispersionCurve__TD_530195868545_003
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_003 view 132317
PhononDispersionCurve_fcc_Cu__TE_575177044018_003 view 136313
StackingFaultFccCrystal__TD_228501831190_001
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_Al_0bar__TE_104913236993_001 view 8926618
StackingFaultFccCrystal_Cu_0bar__TE_090810770014_001 view 8919618
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
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]
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_003 view 19415
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_003 view 24453


Errors

  • No Errors associated with this Model




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