| Title
A single sentence description.
|
LAMMPS adiabatic core-shell model for the Ca-F system developed by Mitchell and Fincham (1993) v000 |
|---|---|
| Description | This is a LAMMPS adiabatic core/shell model tested for simulations of F- diffusion in CaF2, developed by Mitchell and Fincham in 1993. The version with x=0.1 (shell mass fraction) is used. |
| Species
The supported atomic species.
| Ca, F |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
This Simulator Model initializes and provides parameters for pair and bonded interactions, as well as charges and masses. The user must define core/shell atom groups and the required temp/cs compute and thermostat fix_modify. |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
P. J. Mitchell D. Fincham |
| Published on KIM | 2023 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Mitchell PJ, Fincham D. Shell model simulations by adiabatic dynamics. Journal of Physics: Condensed Matter. 1993;5(8):1031. doi:10.1088/0953-8984/5/8/006 — (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] Mitchell PJ, Fincham D. LAMMPS adiabatic core-shell model for the Ca-F system developed by Mitchell and Fincham (1993) v000. OpenKIM; 2023. doi:10.25950/8944bd95 [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_676649151762_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_CoreShell_MitchellFincham_1993_CaF__SM_676649151762_000 |
| DOI |
10.25950/8944bd95 https://doi.org/10.25950/8944bd95 https://commons.datacite.org/doi.org/10.25950/8944bd95 |
| 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 | cs |
| Simulator Potential | born/coul/long/cs |
| Run Compatibility | special-purpose-models |
| Atom Type Labels
The supported particle types, if different from their atomic species.
|
{"CaC" "Ca", "CaS" "IGNORE", "FC" "F", "FS" "IGNORE"} |
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)This Simulator Model initializes and provides parameters for pair and bonded interactions, as well as charges and masses. The user must define core/shell atom groups and the required temp/cs compute and thermostat fix_modify.
| 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) |
|---|---|---|---|
| Unconstrained equilibrium crystal structure and energy of AB2_cF12_225_a_c:Ca:F expressed in core-shell atom types and bonding v000 | view | 71854 | |
| Unconstrained equilibrium crystal structure and energy of AB2_oP12_62_c_2c:Ca:F expressed in core-shell atom types and bonding v000 | view | 119339 | |
| Unconstrained equilibrium crystal structure and energy of AB2_oP6_26_a_ab:Ca:F expressed in core-shell atom types and bonding v000 | view | 90107 | |
| Unconstrained equilibrium crystal structure and energy of AB2_tP3_123_a_e:Ca:F expressed in core-shell atom types and bonding v000 | view | 38947 |
| Sim_LAMMPS_CoreShell_MitchellFincham_1993_CaF__SM_676649151762_000.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_CoreShell_MitchellFincham_1993_CaF__SM_676649151762_000.zip | Zip | Windows archive |