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Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000

Interatomic potential for Aluminum (Al), Oxygen (O).
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Title
A single sentence description.
LAMMPS Buckingham potential for a-Al2O3 developed by Sun et al. (2006) v000
Description This is only the a-Al2O3 interactions of a simple transferable rigid-ion potential for binary, highly ionic oxides. The van der Waals terms involving cations and the cation–cation short-range repulsive interactions do not appear explicitly. The potential parameters are optimised for a-Al2O3, MgO and CaO. Good agreement between theory and experiment is obtained for the structural parameters and lattice energies. The new potential predicts a relaxation of the (0 0 0 1) a-Al2O3 surface which is consistent with experiment and shell model calculations.
Species
The supported atomic species.
Al, O
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Evangelos Voyiatzis
Maintainer Evangelos Voyiatzis
Implementer Evangelos Voyiatzis
Antreas Afantitis
Developer Jizhong Sun
Thomas Stirner
Winston E. Hagston
Adrian Leyland
Allan Matthews
Publication Year 2021
Item Citation

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

[1] Sun J, Stirner T, Hagston WE, Leyland A, Matthews A. A simple transferable interatomic potential model for binary oxides applied to bulk a-Al_2O_3 and the (0001) a-Al_2O_3 surface. Journal of Crystal Growth. 2006;290:235–40. doi:10.1016/j.jcrysgro.2005.12.076 — (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] LAMMPS Buckingham potential for a-Al2O3 developed by Sun et al. (2006) v000. OpenKIM; 2021. doi:10.25950/4493acdd

[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 Award Title: Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology (NanoSolveIT)
Award Number: 814572
Award URI: https://cordis.europa.eu/project/id/814572
Funder: EU H2020

Short KIM ID
The unique KIM identifier code.
SM_466046725502_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.
Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000
DOI 10.25950/4493acdd
https://doi.org/10.25950/4493acdd
https://search.datacite.org/works/10.25950/4493acdd
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type buckingham
Simulator Potential buck/coul/long

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
N/A 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
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
N/A 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
F 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
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: Al

Species: O



Tests

  • No Tests associated with this Model
  • Tests are paired to Models through Test Results



Errors

ElasticConstantsFirstStrainGradient__TD_361847723785_000
Test Error Categories Link to Error page
Classical and first strain gradient elastic constants for fcc aluminum mismatch view

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

No Driver
Verification Check Error Categories Link to Error page
UnitConversion__VC_128739598203_000 mismatch view



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