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EAM_Dynamo_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000

Title
A single sentence description.
Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Zr developed by Ackland et al. (1995), version 2 with short-range repulsion for radiation studies 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.
Finnis-Sinclair potential by Ackland et al. (1995) for the h.c.p. metal α-zirconium using the same methodology as that used by Ackland for α-titanium. The repulsive pair part of the potential has been constructed so that the model can be employed for simulating atomic collisions. The favoured self-interstitial configurations are the 〈1120〉crowdion and split defects, and they are highly mobile in the basal plane. The energy of surfaces is not strongly dependent on the crystallographic orientation, and the I2 stacking fault on the basal plane is not stable. The displacement threshold energy in a crystal at 0 K exhibits a similar orientation dependence to that computed recently for α-titanium by Bacon et al. and has the same minimum of 27·5 eV along the〈1120〉 directions, but the mean value of 55 eV averaged over all orientations is higher than that of 30 eV in titanium.

n version 2 of the potential, according to the developer Graeme Ackland (as reported in the NIST IPRP), close-range repulsion has been added for radiation studies.
Species
The supported atomic species.
Zr
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Zr.html)
Content Other Locations http://homepages.ed.ac.uk/graeme/moldy/moldy.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.

Ackland GJ, Wooding SJ, Bacon DJ (1995) Defect, surface and displacement-threshold properties of α-zirconium simulated with a many-body potential. Philosophical Magazine A 71(3):553–565. doi:10.1080/01418619508244468

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_398441626455_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_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000
DOI 10.25950/9c974b7b
https://doi.org/10.25950/9c974b7b
https://search.datacite.org/works/10.25950/9c974b7b
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
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.
N/A

Verification Check Dashboard

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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 2791
CohesiveEnergyVsLatticeConstant_diamond_Zr__TE_742267498137_002 view 1861
CohesiveEnergyVsLatticeConstant_fcc_Zr__TE_241660333240_002 view 2888
CohesiveEnergyVsLatticeConstant_sc_Zr__TE_943773936272_002 view 2471
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 2118
ElasticConstantsCubic_fcc_Zr__TE_026250508553_004 view 1348
ElasticConstantsCubic_sc_Zr__TE_103738020637_004 view 1572
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_Zr__TE_924023808720_003 view 3665
LatticeConstantCubicEnergy__TD_475411767977_006
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_006 view 995
LatticeConstantCubicEnergy_diamond_Zr__TE_184605903050_006 view 834
LatticeConstantCubicEnergy_fcc_Zr__TE_010442444476_006 view 1091
LatticeConstantCubicEnergy_sc_Zr__TE_107850120912_006 view 1027
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_Zr__TE_888140777754_004 view 10666


Errors

  • No Errors associated with this Model




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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