| Title
A single sentence description.
|
LAMMPS Buckingham potential for (Th,Ce)O2 mized oxides developed by Ghosh et al (2005) v000 |
|---|---|
| Description | A rigid-ion potential based on the Born model of ionic solids to describe the potential energy of (Th,Ce)O2 systems. The energy between 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, Th-Th and Ce-Th interactions are considered to be purely coulombic. |
| Species
The supported atomic species.
| Ce, O, Th |
| 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 |
| Developer |
P.S. Ghosh P.S. Somayajulu A. Arya G.K. Dey B.K. Dutta |
| Published on KIM | 2025 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Thermal expansion and thermal conductivity of (Th,Ce)O2 mixed oxides: A molecular dynamics and experimental study. Journal of Alloys and Compounds. 2015;638: 172–81. doi:10.1016/j.jallcom.2015.03.057 — (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] Ghosh PS, Somayajulu PS, Arya A, Dey GK, Dutta BK. LAMMPS Buckingham potential for (Th,Ce)O2 mized oxides developed by Ghosh et al (2005) v000. OpenKIM; 2025. doi:10.25950/e4847bec [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 | Not available |
| Short KIM ID
The unique KIM identifier code.
| SM_681317476351_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_GhoshSomayajuluArya_2015_ThCeO__SM_681317476351_000 |
| DOI |
10.25950/e4847bec https://doi.org/10.25950/e4847bec https://commons.datacite.org/doi.org/10.25950/e4847bec |
| KIM Item Type | Simulator Model |
| KIM API Version | 2.3 |
| 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 |
| 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-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 |
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)| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai v003 | other | view |
| Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC10_5_c_ac v003 | other | view |
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium lattice constants for hcp Ce v005 | other | view |
| Equilibrium lattice constants for hcp O v005 | other | view |
| Equilibrium lattice constants for hcp Th v005 | other | view |
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| ForcesNumerDeriv__VC_710586816390_003 | other | view |
| Sim_LAMMPS_Buckingham_GhoshSomayajuluArya_2015_ThCeO__SM_681317476351_000.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_Buckingham_GhoshSomayajuluArya_2015_ThCeO__SM_681317476351_000.zip | Zip | Windows archive |