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EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005

Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for the Pd-Ag-H ternary alloy system developed by Hale et al. (2013) (hybrid Pd-Ag interactions) 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.
EAM potential developed by Hale et al. (2013) to accurately reproduce properties of the Pd-Ag-H alloy system (Hybrid F2 Base Pd-Ag Interaction).
Species
The supported atomic species.
Ag, H, Pd
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
Potential developed for the Pd-Ag-H system, where Ag is substitutional for Pd, and H is interstitial. Application of this potential to pure H, or other Pd-Ag-H compounds is not recommended.
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Hale LM, Wong BM, Zimmerman JA, Zhou XW (2013) Atomistic potentials for palladium–silver hydrides. Modelling and Simulation in Materials Science and Engineering 21(4):045005. doi:10.1088/0965-0393/21/4/045005

Zhou XW, Zimmerman JA, Wong BM, Hoyt JJ (2008) An embedded-atom method interatomic potential for Pd–H alloys. Journal of Materials Research 23(3):704–718. doi:10.1557/JMR.2008.0090

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_104806802344_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_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
DOI 10.25950/7d94775f
https://doi.org/10.25950/7d94775f
https://search.datacite.org/works/10.25950/7d94775f
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_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_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: Ag
Species: H
Species: Pd

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: Ag
Species: Pd

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: Ag
Species: H
Species: Pd

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: Ag
Species: H
Species: Pd

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: Ag
Species: H
Species: Pd

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Ag

Species: H

Species: Pd



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_Ag__TE_776768886429_002 view 1466
CohesiveEnergyVsLatticeConstant_bcc_Pd__TE_841872680848_002 view 1906
CohesiveEnergyVsLatticeConstant_diamond_Ag__TE_267703329770_002 view 1796
CohesiveEnergyVsLatticeConstant_diamond_Pd__TE_609472286246_002 view 1796
CohesiveEnergyVsLatticeConstant_fcc_Ag__TE_295388173914_002 view 2236
CohesiveEnergyVsLatticeConstant_fcc_Pd__TE_097731785709_002 view 2199
CohesiveEnergyVsLatticeConstant_sc_Ag__TE_229146981356_002 view 2272
CohesiveEnergyVsLatticeConstant_sc_Pd__TE_918679724738_002 view 2419
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_Ag__TE_800990874257_004 view 2786
ElasticConstantsCubic_bcc_H__TE_632848943374_004 view 3445
ElasticConstantsCubic_bcc_Pd__TE_140814555761_004 view 3189
ElasticConstantsCubic_fcc_Ag__TE_058380161986_004 view 2566
ElasticConstantsCubic_fcc_H__TE_627409417266_004 view 4215
ElasticConstantsCubic_fcc_Pd__TE_072068804815_004 view 3482
ElasticConstantsCubic_sc_Ag__TE_042440763055_004 view 3335
ElasticConstantsCubic_sc_H__TE_648951261715_004 view 3775
ElasticConstantsCubic_sc_Pd__TE_671746005240_004 view 2932
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_Ag__TE_568716778280_003 view 3482
ElasticConstantsHexagonal_hcp_H__TE_758877215376_003 view 4215
ElasticConstantsHexagonal_hcp_Pd__TE_339673259993_003 view 4032
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_Ag__TE_162589006162_005 view 1613
LatticeConstantCubicEnergy_bcc_H__TE_166241045885_005 view 1613
LatticeConstantCubicEnergy_bcc_Pd__TE_749274401775_005 view 1393
LatticeConstantCubicEnergy_diamond_Ag__TE_188192567838_005 view 1723
LatticeConstantCubicEnergy_diamond_H__TE_257661677950_005 view 1833
LatticeConstantCubicEnergy_diamond_Pd__TE_433456892179_005 view 1576
LatticeConstantCubicEnergy_fcc_Ag__TE_772075082810_005 view 1576
LatticeConstantCubicEnergy_fcc_H__TE_384479542888_005 view 1576
LatticeConstantCubicEnergy_fcc_Pd__TE_672364050449_005 view 1613
LatticeConstantCubicEnergy_sc_Ag__TE_222254896070_005 view 1503
LatticeConstantCubicEnergy_sc_H__TE_478794314457_005 view 1759
LatticeConstantCubicEnergy_sc_Pd__TE_259881166173_005 view 1429
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_Ag__TE_760885515687_004 view 12755
LatticeConstantHexagonalEnergy_hcp_H__TE_510142503120_004 view 17227
LatticeConstantHexagonalEnergy_hcp_Pd__TE_814033190670_004 view 14551
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_Ag__TE_916421991486_003 view 139465
PhononDispersionCurve_fcc_Pd__TE_116936649983_003 view 132867
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_Ag_0bar__TE_802425246128_001 view 7428134
StackingFaultFccCrystal_Pd_0bar__TE_032672243268_001 view 10459703
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_Ag__TE_069649486058_003 view 17907
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pd__TE_297899487595_003 view 20506


Errors

  • No Errors associated with this Model




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