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Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v001
Description This Test Driver computes the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. First, it generates several periodic atomistic supercells containing a dislocation dipole. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Finally, after checking the independence of the results from the simulation cell geometry, the dislocation core energies are determined for each dislocation core radius.

NOTE: This driver has only been tested for bcc crystals thus far.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Yichen Qian
Maintainer Yichen Qian
Developer Yichen Qian
Yaser Afshar
Daniel S. Karls
Nicolas Bertin
David Cereceda
Ellad B. Tadmor
Publication Year 2021
How to Cite

This Test Driver originally published in [1-2] is archived in OpenKIM [3-5].

[1] He S, Overly E, Bulatov V, Marian J, Cereceda D. Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals. Physical Review Materials. 2019;3(10):103603. doi:10.1103/PhysRevMaterials.3.103603

[2] Bertin N, Cai W, Aubry S, Bulatov VV. Core energies of dislocations in bcc metals. Physical Review Materials. 2021;5(2):025002. doi:10.1103/PhysRevMaterials.5.025002

[3] Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v001. OpenKIM; 2021. doi:10.25950/448d3963

[4] 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

[5] 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 10.25950/448d3963
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
Previous Version DislocationCoreEnergyCubic__TD_452950666597_000

Tests using this Test Driver


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