Jump to: Files | Wiki

Tersoff_LAMMPS__MD_077075034781_004

Title
A single sentence description.
Model driver for Tersoff-style potentials ported from LAMMPS v004
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
Publication Year 2021
Item Citation

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] Model driver for Tersoff-style potentials ported from LAMMPS v004. OpenKIM; 2021. doi:10.25950/57484673

[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_004
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_004
DOI 10.25950/57484673
https://doi.org/10.25950/57484673
https://search.datacite.org/works/10.25950/57484673
KIM Item TypeModel Driver
KIM API Version2.2
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
86.44% C++
13.56% Python
Previous Version Tersoff_LAMMPS__MD_077075034781_003



Wiki


Login to edit Wiki content




Wiki Contributors
2021-01-28T10:32:25.004008 karls