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Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000

Interatomic potential for Aluminum (Al), Calcium (Ca), Carbon (C), Copper (Cu), Gold (Au), Hydrogen (H), Lead (Pb), Nickel (Ni), Oxygen (O), Palladium (Pd), Phosphorus (P), Platinum (Pt), Potassium (K), Silicon (Si), Silver (Ag), Sodium (Na), Sulfur (S).
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Title
A single sentence description.
LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000
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 ronmiller
Maintainer ronmiller
Creator Ronald E. Miller
Publication Year 2019
Item Citation

This Simulator Model originally published in [1-3] is archived in OpenKIM [4-6].

[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 — (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.

[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] LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v000. OpenKIM; 2019. doi:10.25950/9bb85c6e

[5] 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

[6] 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_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_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000
DOI 10.25950/9bb85c6e
https://doi.org/10.25950/9bb85c6e
https://search.datacite.org/works/10.25950/9bb85c6e
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type iff
Simulator Potential iff/pcff

Visualizers (in-page)


BCC Lattice Constant

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)

Cohesive Energy Graph

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)

Diamond Lattice Constant

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)

FCC Elastic Constants

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)

FCC Lattice Constant

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)

FCC Stacking Fault Energies

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)

FCC Surface Energies

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)

SC Lattice Constant

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)

Cubic Crystal Basic Properties Table

Species: Ag

Species: Al

Species: Au

Species: C

Species: Ca

Species: Cu

Species: H

Species: K

Species: Na

Species: Ni

Species: O

Species: P

Species: Pb

Species: Pd

Species: Pt

Species: S

Species: Si



Tests

  • No Tests associated with this Model
  • Tests are paired to Models through Test Results



Errors

  • No Errors associated with this Model



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