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	Yoshitaka Umeno
Maintainer	Yoshitaka Umeno
Published on KIM	2014
How to Cite	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] Umeno Y. Dipole model potential optimized for YSZ (Yttria-stabilized zirconia) [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/MO_394669891912_001 [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 Version	1.6
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

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
N/A Unable to perform verification check due to an error.	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

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

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CohesiveEnergyVsLatticeConstant__TD_554653289799_003

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

No Driver

Dipole_Umeno_YSZ.kim

LICENSE.CDDL

Makefile

README

kimprovenance.edn

kimspec.edn

model_YSZ_PF_Dipole.cpp

Dipole_Umeno_YSZ__MO_394669891912_001.txz	Tar+XZ	Linux and OS X archive
Dipole_Umeno_YSZ__MO_394669891912_001.zip	Zip	Windows archive