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Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000

Interatomic potential for Iron (Fe), Oxygen (O).
Use this Potential

Title
A single sentence description.
LAMMPS Buckingham potential for a-Fe2O3 (hematite) reported by Vaari (2015) v000
Description A rigid-ion pair potential developed for a-Fe2O3 (hematite). The energy between two ions is partitioned into a long-range Coulombic interaction and a short-range one that describes Pauli repulsions and van der Waal’s attractions. The short-range term is modelled by the Buckingham potential. It is the group of parameters denoted as "set 1" in the publication of Vaari in Solid State Ionics 270 (2015) 10–17.
Species
The supported atomic species.
Fe, 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 Jukka Vaari
Published on KIM 2021
How to Cite

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

[1] Vaari J. Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite. Solid State Ionics. 2015;270:10–7. doi:10.1016/j.ssi.2014.11.027 — (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, Vaari J. LAMMPS Buckingham potential for a-Fe2O3 (hematite) reported by Vaari (2015) v000. OpenKIM; 2021. doi:10.25950/a5ae873c

[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.
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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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_672759489721_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_Vaari_2015_FeO__SM_672759489721_000
DOI 10.25950/a5ae873c
https://doi.org/10.25950/a5ae873c
https://commons.datacite.org/doi.org/10.25950/a5ae873c
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
Run Compatibility portable-models

(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: Fe

Species: O





Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

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 FeO in AFLOW crystal prototype A2B3_cI80_206_ad_e v002 view 42283713
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_hR10_167_c_e v002 view 5817527
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oC20_63_ac_cf v002 view 788908
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oP20_60_d_cd v002 view 902043
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oP40_33_4a_6a v002 view 3266518
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_cF56_216_abe_2e v002 view 14100391
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e v002 view 45697839
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oC28_63_cf_acf v002 view 4323143
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A4B5_oC36_63_acf_c2f v002 view 10918656
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v002 view 170553
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002 view 924281
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002 view 698585
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v002 view 53226
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v002 view 1192172
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v002 view 1672844
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002 view 1884046
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype AB_cF8_225_a_b v002 view 69388


EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001

EquilibriumCrystalStructure__TD_457028483760_002
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_hR14_166_acd_ch v002 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_mP28_10_acehmno_2m2n2o v002 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oI28_74_ace_hi v002 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP28_57_de_cde v002 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v002 other view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v002 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype AB_hR2_166_a_b v002 other view

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

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



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