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Dipole_Umeno_YSZ__MO_394669891912_001

Interatomic potential for Oxygen (O), Yttrium (Y), Zirconium (Zr).
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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 statement of applicability provided by the contributor, informing 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
Creator Yoshi Umeno
Publication Year 2014
Item Citation

This Model originally published in [1] is archived in OpenKIM [2-4].

[1] Umeno Y, Iskandarov AM, Kubo A, Albina J-M. Atomistic Modeling and Ab Initio Calculations of Yttria-Stabilized Zirconia. ECS Transactions. 2013;57(1):2791–7. doi:10.1149/05701.2791ecst — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Dipole model potential optimized for YSZ (Yttria-stabilized zirconia). OpenKIM; 2014.

[3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
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 Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model
KIM API Version1.6
Potential Type tsdipole
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)

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)

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)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) 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)

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)

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) 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)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) 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)

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)

Cubic Crystal Basic Properties Table

Species: O

Species: Y

Species: Zr



Tests

Disclaimer From Model Developer

Designed for cubic and tetragonal phases (2-6 mol% yttria) and oxygen migration.



Elastic constants for cubic crystals

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/

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 view 1794
ElasticConstantsCubic_bcc_Y view 2035
ElasticConstantsCubic_bcc_Zr view 1932
ElasticConstantsCubic_fcc_O view 28665
ElasticConstantsCubic_fcc_Y view 34426
ElasticConstantsCubic_sc_O view 23802


Elastic constants for hexagonal crystals

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/

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 view 31666
ElasticConstantsHexagonal_hcp_Zr view 21145


Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc O v003 mismatch view
Cohesive energy versus lattice constant curve for bcc Y v003 mismatch view
Cohesive energy versus lattice constant curve for bcc Zr v003 mismatch view
Cohesive energy versus lattice constant curve for diamond O v003 mismatch view
Cohesive energy versus lattice constant curve for diamond Y v003 mismatch view
Cohesive energy versus lattice constant curve for diamond Zr v003 mismatch view
Cohesive energy versus lattice constant curve for fcc O v003 mismatch view
Cohesive energy versus lattice constant curve for fcc Y v003 mismatch view
Cohesive energy versus lattice constant curve for fcc Zr v003 mismatch view
Cohesive energy versus lattice constant curve for sc O v003 mismatch view
Cohesive energy versus lattice constant curve for sc Y v003 mismatch view
Cohesive energy versus lattice constant curve for sc Zr v003 mismatch view

ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for bcc O at zero temperature v006 mismatch view
Elastic constants for bcc Y at zero temperature v006 mismatch view
Elastic constants for bcc Zr at zero temperature v006 mismatch view
Elastic constants for diamond O at zero temperature v001 mismatch view
Elastic constants for diamond Y at zero temperature v001 mismatch view
Elastic constants for diamond Zr at zero temperature v001 mismatch view
Elastic constants for fcc O at zero temperature v006 mismatch view
Elastic constants for fcc Y at zero temperature v006 mismatch view
Elastic constants for fcc Zr at zero temperature v006 mismatch view
Elastic constants for sc O at zero temperature v006 mismatch view
Elastic constants for sc Y at zero temperature v006 mismatch view
Elastic constants for sc Zr at zero temperature v006 mismatch view

ElasticConstantsHexagonal__TD_612503193866_004

LatticeConstantCubicEnergy__TD_475411767977_007
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for bcc O v007 mismatch view
Equilibrium zero-temperature lattice constant for bcc Y v007 mismatch view
Equilibrium zero-temperature lattice constant for bcc Zr v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond O v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond Y v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond Zr v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc O v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc Y v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc Zr v007 mismatch view
Equilibrium zero-temperature lattice constant for sc O v007 mismatch view
Equilibrium zero-temperature lattice constant for sc Y v007 mismatch view
Equilibrium zero-temperature lattice constant for sc Zr v007 mismatch view

LatticeConstantHexagonalEnergy__TD_942334626465_005

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