Jump to: Files | Wiki


A single sentence description.
Three-body bond-order (Tersoff-style) potential by Purja Pun and Mishin (2017) v000
Description This is a model driver for an optimized interatomic potential based on a modified Tersoff form originally constructed for bulk silicon and 2D silicon (silicene). The silicon potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and energies, surface energies and reconstructions, thermal expansion, melting temperature and other properties.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor MKChoi
Maintainer MKChoi
Author Moon-ki Choi
Publication Year 2019
Item Citation

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

[1] Pun GPP, Mishin Y. Optimized interatomic potential for silicon and its application to thermal stability of silicene. Phys Rev B. 2017;95(22):224103. doi:10.1103/PhysRevB.95.224103

[2] Choi M-ki. Three-body bond-order (Tersoff-style) potential by Purja Pun and Mishin (2017) v000. OpenKIM; 2019. doi:10.25950/23639742

[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.
Short KIM ID
The unique KIM identifier code.
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.
DOI 10.25950/23639742
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% C


Login to edit Wiki content

Wiki Contributors
2019-05-13T20:29:50.625747 tadmor
2019-05-08T11:56:28.431089 MKChoi
2019-05-07T13:21:01.679655 MKChoi
2019-05-07T13:14:10.438902 MKChoi
2019-05-07T13:13:30.885880 MKChoi
2019-05-06T20:23:14.706278 MKChoi
2019-05-06T17:13:13.301250 MKChoi
2019-05-06T17:11:42.491497 MKChoi