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Dipole_Umeno_YSZ__MO_394669891912_001

Title
A single sentence description.
Dipole model potential optimized for YSZ (Yttria-stabilized zirconia)
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.
Tangney-Scandolo model with dipole representing charge polarization for oxides.
Species
The supported atomic species.
O, Y, Zr
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.
Designed for cubic and tetragonal phases (2-6 mol% yttria) and oxygen migration.
Contributor Yoshi-Umeno
Maintainer Yoshi-Umeno
Author Yoshi Umeno
Publication Year 2014
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Umeno Y, Iskandarov AM, Kubo A, Albina J-M (2013) Atomistic Modeling and Ab Initio Calculations of Yttria-Stabilized Zirconia. ECS Transactions 57(1):2791–2797. doi:10.1149/05701.2791ecst

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_394669891912_001
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.
Dipole_Umeno_YSZ__MO_394669891912_001
Citable Link https://openkim.org/cite/MO_394669891912_001
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).
Stand-alone Model
KIM API Version1.6
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.
100.00% C++
Previous Version Dipole_Umeno_YSZ__MO_394669891912_000

Verification Check Dashboard

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Grade Name Category Brief Description Full Results Aux File(s)
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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: O

Species: Y

Species: Zr



Tests

ElasticConstantsCubic__TD_011862047401_002
Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
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_O__TE_703936613419_002 view 1794
ElasticConstantsCubic_bcc_Y__TE_434960316500_002 view 2035
ElasticConstantsCubic_bcc_Zr__TE_286034503723_002 view 1932
ElasticConstantsCubic_fcc_O__TE_856088776494_002 view 28665
ElasticConstantsCubic_fcc_Y__TE_049819885043_002 view 34426
ElasticConstantsCubic_sc_O__TE_538486289758_002 view 23802
ElasticConstantsHexagonal__TD_612503193866_001
Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
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_Y__TE_592572729749_001 view 31666
ElasticConstantsHexagonal_hcp_Zr__TE_924023808720_001 view 21145


Errors

No Driver

CohesiveEnergyVsLatticeConstant__TD_554653289799_001

LatticeConstantCubicEnergy__TD_475411767977_004
Test Error Categories Link to Error page
LatticeConstantCubicEnergy_bcc_O__TE_562157456169_004 other view
LatticeConstantCubicEnergy_bcc_Y__TE_776080871867_004 other view
LatticeConstantCubicEnergy_bcc_Zr__TE_819253466839_004 other view
LatticeConstantCubicEnergy_diamond_O__TE_381432345133_004 other view
LatticeConstantCubicEnergy_diamond_Y__TE_069339656366_004 other view
LatticeConstantCubicEnergy_diamond_Zr__TE_184605903050_004 other view
LatticeConstantCubicEnergy_fcc_O__TE_186542553312_004 other view
LatticeConstantCubicEnergy_fcc_Y__TE_947090765241_004 other view
LatticeConstantCubicEnergy_fcc_Zr__TE_010442444476_004 other view
LatticeConstantCubicEnergy_sc_O__TE_577349523939_004 other view
LatticeConstantCubicEnergy_sc_Y__TE_684029860085_004 other view
LatticeConstantCubicEnergy_sc_Zr__TE_107850120912_004 other view

LatticeConstantHexagonalEnergy__TD_942334626465_003



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