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Sim_LAMMPS_Buckingham_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000

Interatomic potential for Cerium (Ce), Oxygen (O).
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Title
A single sentence description.
LAMMPS Buckingham potential for CeO2 developed by Arima et al (2005) v000
Citations

This panel presents the list of papers that cite the interatomic potential whose page you are on (by its primary sources given below in "How to Cite").

Articles marked by the green star have been determined to have used the potential in computations (as opposed to only citing it as background information) by a machine learning (ML) algorithm developed by the KIM Team that analyzes the full text of the papers. Articles that do not use it are marked with a null symbol, and in cases where no information is available a question mark is shown.

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Description A rigid-ion potential based on the Born model of ionic solids to describe the potential energy of CeO2 systems. The energy between two ions is calculated by partitioning the energy into long-range Coulombic interactions and short-range interactions that approximate Pauli repulsions and van der Waal’s attractions between ions. The short-range term used is the Buckingham potential. The Ce-Ce interactions are considered to be purely coulombic due to their small radii compared with anions.
Species
The supported atomic species.
Ce, 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 Tatsumi Arima
Sho Yamasaki
Satoshi Torikai
Kazuya Idemitsu
Yaohiro Inagaki
Claude Degueldre
Published on KIM 2021
How to Cite

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

[1] Arima T, Yamasaki S, Torikai S, Idemitsu K, Inagaki Y, Degueldre C. Molecular dynamics simulation of zirconia-based inert matrix fuel. Journal of Alloys and Compounds. 2005;398(1-2):296–303. doi:10.1016/j.jallcom.2005.02.041 — (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] Voyiatzis E, Afantitis A, Arima T, Yamasaki S, Torikai S, Idemitsu K, et al. LAMMPS Buckingham potential for CeO2 developed by Arima et al (2005) v000. OpenKIM; 2021. doi:10.25950/f4bffc55

[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_328512278696_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_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000
DOI 10.25950/f4bffc55
https://doi.org/10.25950/f4bffc55
https://search.datacite.org/works/10.25950/f4bffc55
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

(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
N/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
N/A 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


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)

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. 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: Ce

Species: O





Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied 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)
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai v000 view 3283214
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC30_12_3i_a4i v000 view 5796952
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A7B12_hR19_148_af_2f v000 view 13997981
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_cF4_225_a v000 view 2326923
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_cI2_229_a v000 view 1092013
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_hP2_194_c v000 view 1680506
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_hP4_194_ac v000 view 882121
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v000 view 782586
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v000 view 2307708
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype AB2_cF12_225_a_c v000 view 112171
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype AB2_tP6_136_a_f v000 view 798414
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype AB_cF8_225_a_b v000 view 3268088


EquilibriumCrystalStructure__TD_457028483760_000

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for sc O mismatch view

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
Vacancy formation and migration energy for sc O mismatch view

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view
UnitConversion__VC_128739598203_000 mismatch view



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