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Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000

Interatomic potential for Aluminum (Al), Gold (Au), Silicon (Si).
Use this Potential

Title
A single sentence description.
LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000
Description Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation of the unique metal-semiconductor nanocrystalline structure, which is highly important for various applications in the field of nanophotonics.
Species
The supported atomic species.
Al, Au, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Other Locations NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al/)
Contributor sergeystarikov
Maintainer sergeystarikov
Creator Sergey Starikov
Developer Sergey Starikov
Publication Year 2020
Item Citation

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Starikov S, Gordeev I, Lysogorskiy Y, Kolotova L, Makarov S. Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al system. Computational Materials Science. 2020;184:109891. doi:10.1016/j.commatsci.2020.109891 — (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] LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000. OpenKIM; 2020. doi:10.25950/4e5bdc47

[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 Award Number: 405602047, 405621217
Funder: Deutsche Forschungsgemeinschaft

Award Number: 14.Y26.31.0010
Funder: Ministry of Science and Higher Education of the Russian Federation

Short KIM ID
The unique KIM identifier code.
SM_113843830602_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_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
DOI 10.25950/4e5bdc47
https://doi.org/10.25950/4e5bdc47
https://search.datacite.org/works/10.25950/4e5bdc47
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type adp
Simulator Potential adp

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: Al

Species: Au

Species: Si



Tests

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Errors

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