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Tersoff_LAMMPS__MD_077075034781_005

Title
A single sentence description.
Model driver for Tersoff-style potentials ported from LAMMPS v005
Description Model driver that supports parametrizations of the Tersoff-style three-body potential. It is ported from LAMMPS and supports the same format for parameter files. The commonly used variants by Tersoff and Nord/Albe/Erhart/Nordlund are supported, see source citations for details.

Optionally, a Ziegler-Biersack-Littmark potential for short interatomic distances can be smoothly joined via a Fermi function. This functionality mirrors the tersoff/zbl variant in LAMMPS.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin Ported from LAMMPS
Contributor Tobias Brink
Maintainer Tobias Brink
Implementer Tobias Brink
Aidan P. Thompson
David E. Farrell
Mingjian Wen
Developer Jerry Tersoff
J. Nord
Karsten Albe
Paul Erhart
Kai Nordlund
James F. Ziegler
Jochen P. Biersack
U. Littmark
Published on KIM 2021
How to Cite

This Model Driver originally published in [1-4] is archived in OpenKIM [5-7].

[1] Tersoff J. New empirical approach for the structure and energy of covalent systems. Phys Rev B. 1988;37(12):6991–7000. doi:10.1103/PhysRevB.37.6991 — (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] Tersoff J. Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Phys Rev B. 1989;39:5566–8. doi:10.1103/PhysRevB.39.5566 — (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] Nord J, Albe K, Erhart P, Nordlund K. Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride. J Phys: Condens Matter. 2003;15:5649. doi:10.1088/0953-8984/15/32/324 — (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.

[4] Ziegler JF, Biersack JP, Littmark U. The Stopping and Range of Ions in Matter. New York: Pergamon; 1985. — (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] Brink T, Thompson AP, Farrell DE, Wen M, Tersoff J, Nord J, et al. Model driver for Tersoff-style potentials ported from LAMMPS v005. OpenKIM; 2021. doi:10.25950/9a7dc96c

[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.
MD_077075034781_005
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.
Tersoff_LAMMPS__MD_077075034781_005
DOI 10.25950/9a7dc96c
https://doi.org/10.25950/9a7dc96c
https://commons.datacite.org/doi.org/10.25950/9a7dc96c
KIM Item TypeModel Driver
KIM API Version2.2
Simulator Potential Compatibility
LAMMPS : tersoff — full
Additional settings file required that lists supported species. See README for details.
LAMMPS : tersoff/zbl — full
Additional settings file required that lists supported species and activates ZBL support. See README for details.
Previous Version Tersoff_LAMMPS__MD_077075034781_004

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Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000
Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000
Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
Tersoff_LAMMPS_LindsayBroido_2010_C__MO_430669729256_000
Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001



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2021-10-01T18:51:25.454552 karls