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Driver for the Tunable Intrinsic Ductility Potential due to Rajan et al. (2016) v000
Description A family of interatomic potentials is constructed for which the intrinsic ductility can be tuned systematically. Specifically, the elastic constants and critical energy release rate for Griffith cleavage, GIc, are held constant, while the critical energy release rate for dislocation emission, GIe, can be varied. This behavior is achieved by modifying a standard near-neighbor pair potential. The potential is applicable to 3D fcc/hcp crystals. (A variant of the potential applicable to 2D hexagonal lattices is described in the paper.) Analytical expressions are provided for GIe and GIc, enabling a potential with a desired intrinsic ductility to be easily developed. Direct atomistic simulations are used to demonstrate that the new potentials control the intrinsic material ductility, i.e. crack tip dislocation emission versus brittle cleavage, under quasi-static loading. For the 2D potential, the mode I crack tip behavior can be tuned from brittle to ductile; for the 3D potential, such tuning is only possible for certain crack orientations. More generally, the potentials are expected to be useful in a wide range of physical problems in which behavior is controlled by the ability of the material to nucleate dislocations, including problems involving crack tips, grain boundaries, contact and friction, and bi-material interfaces.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This is a "toy model" (model interatomic potential) designed to study the general principles of material deformation and fracture without confining attention to a particular material system.
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Implementer Ellad B. Tadmor
Developer Varun P. Rajan
Derek H. Warner
William Curtin
Published on KIM 2019
How to Cite

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

[1] Rajan VP, Warner DH, Curtin WA. An interatomic pair potential with tunable intrinsic ductility. Modelling and Simulation in Materials Science and Engineering. 2016;24(2):025005. doi:10.1088/0965-0393/24/2/025005

[2] Tadmor EB, Rajan VP, Warner DH, Curtin W. Driver for the Tunable Intrinsic Ductility Potential due to Rajan et al. (2016) v000. OpenKIM; 2019. doi:10.25950/6c7aadad

[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
Short KIM ID
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Extended KIM ID
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DOI 10.25950/6c7aadad
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.
87.12% C
12.88% Matlab

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2021-01-11T07:55:10.807353 tadmor
2019-03-04T08:59:14.015997 tadmor
2019-03-04T08:58:30.278878 tadmor
2019-03-04T08:54:03.447883 tadmor
2019-03-04T08:52:29.202707 tadmor
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2019-03-04T08:48:27.608831 tadmor