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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 Moon-ki Choi
Maintainer Moon-ki Choi
Implementer Moon-ki Choi
Daniel S. Karls
Developer Ganga P. Purja Pun
Yuri Mishin
Published on KIM 2019
How to Cite

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, Karls DS, Pun GPP, Mishin Y. 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

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Funding Not available
Short KIM ID
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Extended KIM ID
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DOI 10.25950/23639742
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
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100.00% C

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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