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MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_001

Interatomic potential for Silicon (Si).
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Title
A single sentence description.
Spline-based MEAM potential for Si system developed by Du et al. (2011) v001
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
Mobile single interstitials can grow into extended interstitial defect structures during thermal anneals following ion implantation. The silicon tetra-interstitials present an important intermediate structure that can either provide a chain-like nucleation site for extended structures or form a highly stable compact interstitial cluster preventing further growth. In this paper, dimer searches using the tight-binding (TB) model by Lenosky et al. and density functional calculations show that the compact ground-state I-4(a) and the I-4-chain are surrounded by high-lying neighboring local minima. To furthermore explore the phase space of tetra-interstitial structures an empirical potential is optimized to a database of silicon defect structures. The minima hopping method combined with this potential extensively searches the energy landscape of tetra-interstitials and discovers several new low energy I-4 structures. The second lowest-energy I-4 structure turns out to be a distorted ground-state tri-interstitial bound with a single interstitial, which confirms that the ground-state tri-interstitial may serve as a nucleation center for the extended defects in silicon.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 22-Sep-2017
Content Other Locations https://openkim.org/id/Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Yaojun Du
Thomas Lenosky
Richard G. Hennig
Stefan Goedecker
John W. Wilkins
Publication Year 2021
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Du YA, Lenosky TJ, Hennig RG, Goedecker S, Wilkins JW. Energy landscape of silicon tetra-interstitials using an optimized classical potential. physica status solidi (b). 2011;248(9):2050–5. doi:10.1002/pssb.201147137 — (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] Spline-based MEAM potential for Si system developed by Du et al. (2011) v001. OpenKIM; 2021. doi:10.25950/b4844ce7

[3] The modified embedded atom method (MEAM) potential v001. OpenKIM; 2021. doi:10.25950/773efb8e

[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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_883726743759_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.
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_001
DOI 10.25950/b4844ce7
https://doi.org/10.25950/b4844ce7
https://search.datacite.org/works/10.25950/b4844ce7
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver MEAM_LAMMPS__MD_249792265679_001
DriverMEAM_LAMMPS__MD_249792265679_001
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_000

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: Si



Tests

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Errors

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