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Three-body bond-order potential by Khor and Das Sarma (1988) v000
Description Based on the idea that bonding energies of many substances can be modeled by pairwise interactions moderated by the local environment, we propose a new universal interatomic potential for tetrahedrally bonded materials. This potential, which uses very few parameters, should be useful, particularly for surface studies.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
In the source article, Khor-Das Sarma state that the summation of the three-body term is "to be carried out only over nearest-neighbor atoms whose bonds ik are nearest bonds of ij (i.e., when theta_jik-theta_i, is small)." Since no details are provided on how this was implemented in practice, this model driver does not include this constraint. This is likely to affect the predictions of the model away from the ground state.
Contributor Anshul Chawla
Maintainer Anshul Chawla
Implementer Anshul Chawla
Daniel S. Karls
Developer Kok-Eam Khor
Sankar Das Sarma
Published on KIM 2019
How to Cite

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

[1] Khor KE, Das Sarma S. Proposed universal interatomic potential for elemental tetrahedrally bonded semiconductors. Phys Rev B. 1988;38(5):3318–22. doi:10.1103/PhysRevB.38.3318

[2] Chawla A, Karls DS, Khor K-E, Sarma SD. Three-body bond-order potential by Khor and Das Sarma (1988) v000. OpenKIM; 2019. doi:10.25950/b2df2fd7

[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.
Funding Not available
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DOI 10.25950/b2df2fd7
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
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100.00% C

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2019-05-09T11:09:13.168471 Anshul
2019-05-09T10:58:49.026513 tadmor
2019-05-08T22:38:40.917734 Anshul
2019-05-08T22:37:29.424426 Anshul
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2019-05-08T22:16:11.133192 ramanish
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2019-05-08T21:55:25.770493 Anshul
2019-05-08T21:50:37.096147 Anshul
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2019-05-08T21:39:02.075094 Anshul
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2019-05-08T21:23:00.089223 Anshul