A single sentence description.
|Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v000|
This Test Driver computes the dislocation core energy of a cubic crystal at zero temperature and a given stress state for a specified dislocation core cut-off radius. First, it generates several periodic atomistic supercells containing a dislocation dipole. The dipole distance of these supercells range from 10*c1 to 50*c1, where c1 is one of the unit vectors in the periodic supercell. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular elasticity is 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 energy is determined for a given dislocation core radius.|
NOTE: Currently this driver is limited to crystals that are approximately isotropic, and 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.
|Creator||Yichen Qian and Nicolas Bertin and Daniel Karls and Yaser Afshar and Vasily Bulatov and Ellad B. Tadmor and David Cereceda|
This Test Driver is archived in OpenKIM [1-3].
 Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v000. OpenKIM; 2020. doi:10.25950/e62bb99e
 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
 Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563aClick here to download the above citation in BibTeX format.
|Short KIM ID
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|KIM Item Type||Test Driver|
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|KIM API Version||2.0|
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|DislocationCoreEnergyCubic__TD_452950666597_000.txz||Tar+XZ||Linux and OS X archive|