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Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v000
Description 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.
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Contributor Yichen Qian
Maintainer Yichen Qian
Published on KIM 2020
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Funding Not available
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DOI 10.25950/e62bb99e
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.0
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Tests using this Test Driver

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