| Title
A single sentence description.
|
LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v001 |
|---|---|
| Description | This "supermodel" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). the model reproduces densities, surface tensions, interface properties with water and (bio)organic molecules, as well as mechanical properties in quantitative (<0.1%) to good qualitative (25%) agreement with experiment under ambient conditions. Deviations associated with earlier LJ models have been reduced by 1 order of magnitude due to the precise fit of the new models to densities and surface tensions under standard conditions, which also leads to significantly improved results for surface energy anisotropies, interface tensions, and mechanical properties. The performance is comparable to tight-binding and embedded atom models at up to a million times lower computational cost. The models extend classical simulation methods to metals and a variety of nanostructured materials through the PCFF. Limitations include the neglect of electronic structure effects and the restriction to noncovalent interactions with the metals. |
| Species
The supported atomic species.
| Ag, Al, Au, C, Ca, Cu, H, K, Na, Ni, O, P, Pb, Pd, Pt, S, Si |
| 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 |
Hendrik Heinz Fateme S. Emami Tzu-Jen Lin Ratan K. Mishra |
| Published on KIM | 2023 |
| How to Cite |
This Simulator Model originally published in [1-4] is archived in OpenKIM [5-7]. [1] Hill J-R, Sauer J. Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. Aluminosilicates. The Journal of Physical Chemistry [Internet]. 1995Jun;99(23):9536–50. Available from: https://doi.org/10.1021/j100023a036 doi:10.1021/j100023a036 [2] Heinz H, Vaia RA, Farmer BL, Naik RR. Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6 Lennard-Jones Potentials. The Journal of Physical Chemistry C [Internet]. 2008Oct;112(44):17281–90. Available from: https://doi.org/10.1021/jp801931d doi:10.1021/jp801931d [3] Liu J, Tennessen E, Miao J, Huang Y, Rondinelli JM, Heinz H. Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations. The Journal of Physical Chemistry C [Internet]. 2018May;122(26):14996–5009. Available from: https://doi.org/10.1021/acs.jpcc.8b01891 doi:10.1021/acs.jpcc.8b01891 [4] Heinz H, Lin T-J, Kishore Mishra R, Emami FS. Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field. Langmuir [Internet]. 2013;29(6):1754–65. Available from: https://doi.org/10.1021/la3038846 doi:10.1021/la3038846 — (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. [5] Heinz H, Emami FS, Lin T-J, Mishra RK. LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v001. OpenKIM; 2023. doi:10.25950/2ea4fcb9 [6] 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 [7] 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_039297821658_001 |
| 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_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 |
| DOI |
10.25950/2ea4fcb9 https://doi.org/10.25950/2ea4fcb9 https://commons.datacite.org/doi.org/10.25950/2ea4fcb9 |
| 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 | class2 |
| Simulator Potential | class2 |
| Run Compatibility | special-purpose-models |
| Atom Type Labels
The supported particle types, if different from their atomic species.
|
{"ay1" "Al", "Ni" "Ni", "sc3" "Si", "oy4" "O", "he1" "H", "Cu" "Cu", "sc4" "Si", "oc7" "O", "o*" "O", "hoc" "H", "k+" "K", "oc6" "O", "oc21" "O", "oap1" "O", "oy3" "O", "oy6" "O", "s'" "S", "oe1" "O", "ac2" "Al", "Ag" "Ag", "Pt" "Pt", "ce1" "C", "oc17" "O", "ca+g" "Ca", "Pb" "Pb", "ac3" "Al", "oy7" "O", "na+" "Na", "sc2" "Si", "sc1" "Si", "sy1" "Si", "oc9" "O", "hop" "H", "oy1" "O", "Al" "Al", "ca+e" "Ca", "oc15" "O", "oc14" "O", "oc19" "O", "ca+t" "Ca", "oap2" "O", "oc22" "O", "Au" "Au", "oc16" "O", "s_m" "S", "hok" "H", "pap" "P", "oc24" "O", "sy2" "Si", "ac1" "Al", "oc12" "O", "oc13" "O", "oc23" "O", "oc2" "O", "h*" "H", "oc1" "O", "oy8" "O", "oc11" "O", "oc10" "O", "ca+a" "Ca", "oc5" "O", "oc4" "O", "ca++" "Ca", "oy2" "O", "oy9" "O", "ay2" "Al", "ca+h" "Ca", "oc20" "O", "Pd" "Pd", "oc3" "O", "hoy" "H", "oy5" "O", "oc18" "O", "oc8" "O", "ca+m" "Ca"} |
| Previous Version | Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 |
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)