| Title
A single sentence description.
|
LAMMPS Buckingham potential for K2O–Na2O–CaO–MgO–Fe2O3–Al2O3–TiO2–SiO2 systems developed by Guillot and Sator (2006) v000 |
|---|---|
| Description | This simple interionic potential was developed to describe the nine component system K2O–Na2O–CaO–MgO–Fe2O3–Al2O3–TiO2–SiO2 (KNCMFATS). It satisfactorily reproduces a number of thermodynamic, structural and transport properties of a representative set of natural silicate melts. This KIM Simulator Model only implements Fe3+ ions. The original paper provides alternative parameter values for several ions to describe fayalite, which are not implemented in this Simulator Model. Because the original paper does not list a cutoff for dispersion interactions, a value of 8.0 angstroms from Li et al. is used. |
| Species
The supported atomic species.
| Al, Ca, Fe, K, Mg, Na, O, Si, Ti |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
Bertrand Guillot Nicolas Sator |
| Published on KIM | 2026 |
| How to Cite |
This Simulator Model originally published in [1-2] is archived in OpenKIM [3-5]. [1] Guillot B, Sator N. A computer simulation study of natural silicate melts. Part I: Low pressure properties. Geochimica et Cosmochimica Acta [Internet]. 2007;71(5):1249–65. Available from: https://www.sciencedirect.com/science/article/pii/S0016703706021971 doi:10.1016/j.gca.2006.11.015 — (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] Li K, Li H, Jiang C, Zhang J, Liu Z, Ren S. Transferability of interatomic potentials with insights into the structure–property relationship of SiO2–CaO–MgO–Al2O3 melts. Molecular Simulation [Internet]. 2020;46(4):289–99. Available from: https://doi.org/10.1080/08927022.2019.1698739 doi:10.1080/08927022.2019.1698739 [3] Guillot B, Sator N. LAMMPS Buckingham potential for K2O–Na2O–CaO–MgO–Fe2O3–Al2O3–TiO2–SiO2 systems developed by Guillot and Sator (2006) v000. OpenKIM; 2026. doi:10.25950/cb473379 [4] 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 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| SM_025794816176_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_GuillotSator_2007_OSiTiAlFeMgCaNaK__SM_025794816176_000 |
| DOI |
10.25950/cb473379 https://doi.org/10.25950/cb473379 https://commons.datacite.org/doi.org/10.25950/cb473379 |
| KIM Item Type | Simulator Model |
| KIM API Version | 2.4 |
| 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 |
| A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; 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)