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EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_000

Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for Zr developed by Zhou, Wadley and Johnson (2001); NIST retabulation v000
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.
An EAM potential for Zr developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential.
Species
The supported atomic species.
Zr
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Zr.html)
Contributor tadmor
Maintainer tadmor
Author Ellad Tadmor
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Zhou XW, et al. (2001) Atomic scale structure of sputtered metal multilayers. Acta Materialia 49(19):4005–4015. doi:10.1016/S1359-6454(01)00287-7

Zhou XW, Johnson RA, Wadley HNG (2004) Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers. Phys Rev B 69(14):144113. doi:10.1103/PhysRevB.69.144113

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_380166217430_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_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_000
DOI 10.25950/2c2b2b22
https://doi.org/10.25950/2c2b2b22
https://search.datacite.org/works/10.25950/2c2b2b22
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

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: Zr

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: Zr

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: Zr

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: Zr

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: Zr

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Zr



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_Zr__TE_783403151694_002 view 1649
CohesiveEnergyVsLatticeConstant_diamond_Zr__TE_742267498137_002 view 1503
CohesiveEnergyVsLatticeConstant_fcc_Zr__TE_241660333240_002 view 2053
CohesiveEnergyVsLatticeConstant_sc_Zr__TE_943773936272_002 view 2053
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_Zr__TE_286034503723_004 view 3116
ElasticConstantsCubic_fcc_Zr__TE_026250508553_004 view 3922
ElasticConstantsCubic_sc_Zr__TE_103738020637_004 view 2896
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_Zr__TE_819253466839_005 view 1393
LatticeConstantCubicEnergy_diamond_Zr__TE_184605903050_005 view 1429
LatticeConstantCubicEnergy_fcc_Zr__TE_010442444476_005 view 1723
LatticeConstantCubicEnergy_sc_Zr__TE_107850120912_005 view 1393





Download Dependency

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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