Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000
| Title
A single sentence description.
|
LAMMPS Buckingham potential for a-Fe2O3 (hematite) reported by Vaari (2015) 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. The full text of the articles used to train the ML algorithm is provided by the Allen Institute for AI through the Semantic Scholar project. The word cloud to the right is built from the abstracts of the primary sources and using papers to give a sense of the types of physical phenomena to which this interatomic potential is applied. IMPORTANT NOTE: Usage can only be determined for articles for which Semantic Scholar can provide OpenKIM with the full text. Where this is not the case, we ask the community for help in determining usage. If you know whether an article did or did not use a potential, let us know by clicking the cloud icon by the article and completing a one question form. |
The word cloud indicates applications of this Potential. The bar chart shows citations per year of this Potential. 
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
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| 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. |
| 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://search.datacite.org/works/10.25950/a5ae873c |
| KIM Item Type | Simulator Model |
| KIM API Version | 2.2 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Potential Type | buckingham |
| Simulator Potential | buck/coul/long |
| 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: FeSpecies: O
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 | Error Categories | Link to Error page |
|---|---|---|
| Classical and first strain gradient elastic constants for bcc iron | mismatch | view |
| Classical and first strain gradient elastic constants for bcc iron | mismatch | view |
EquilibriumCrystalStructure__TD_457028483760_000
LatticeConstantCubicEnergy__TD_475411767977_007
LatticeConstantHexagonalEnergy__TD_942334626465_005
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium lattice constants for hcp Fe v005 | other | view |
| Equilibrium lattice constants for hcp O v005 | other | view |
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| Monovacancy formation energy and relaxation volume for bcc Fe | mismatch | view |
| 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 bcc Fe | mismatch | view |
| 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 |
| Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000.zip | Zip | Windows archive |