| Title
A single sentence description.
|
LAMMPS ReaxFF potential for Ce-O systems developed by Broqvist et al. (2015) v000 |
|---|---|
| Description | This is a reactive force-field of the ReaxFF type for stoichiometric ceria (CeO2) and partially reduced ceria (CeO2–x). It is ablea to accurately describe the oxygen chemistry of the bulk, extended surfaces, surface steps, and nanoparticles of the material. |
| 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.
|
There is a (false) local minimum occurring for partially reduced ceria at a short Ce-O distance (approx. 1.89 Angstrom). This may (for example) have consequences for dynamic simulations at moderate temperatures. In relevant cases, users are advised to analyze the bond distances from the simulations. |
| Content Origin | https://www.ctcms.nist.gov/potentials/entry/2015--Broqvist-P-Kullgren-J-Wolf-M-J-et-al--Ce-O/ |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
Peter Broqvist Jolla Kullgren Matthew J. Wolf Adri C. T. van Duin Kersti Hermansson |
| Published on KIM | 2022 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Broqvist P, Kullgren J, Wolf MJ, Duin ACT van, Hermansson K. ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles. The Journal of Physical Chemistry C [Internet]. 2015;119(24):13598–609. Available from: https://doi.org/10.1021/acs.jpcc.5b01597 doi:10.1021/acs.jpcc.5b01597 [2] Broqvist P, Kullgren J, Wolf MJ, Duin ACT van, Hermansson K. LAMMPS ReaxFF potential for Ce-O systems developed by Broqvist et al. (2015) v000. OpenKIM; 2022. doi:10.25950/a6da26b9 [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 |
Funder: Vetenskapsrådet Funder: Ångpanneföreningens Forskningsstiftelse Funder: Swedish Foundation for International Cooperation in Research and Higher Education Funder: Göran Gustafssons Stiftelse för Naturvetenskaplig och Medicinsk Forskning Funder: National Strategic e-Science program eSSENCE Award Number: CM1104 Funder: European Cooperation in Science and Technology Award Number: CBET-1033000 Funder: National Science Foundation |
| Short KIM ID
The unique KIM identifier code.
| SM_063950220736_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_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000 |
| DOI |
10.25950/a6da26b9 https://doi.org/10.25950/a6da26b9 https://commons.datacite.org/doi.org/10.25950/a6da26b9 |
| 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 | reax |
| Simulator Potential | reax/c |
| Run Compatibility | portable-models |
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)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)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)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)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)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)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)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)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)There is a (false) local minimum occurring for partially reduced ceria at a short Ce-O distance (approx. 1.89 Angstrom). This may (for example) have consequences for dynamic simulations at moderate temperatures. In relevant cases, users are advised to analyze the bond distances from the simulations.
| Sim_LAMMPS_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000.zip | Zip | Windows archive |