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DislocationCoreEnergyCubic__TD_452950666597_000

Title
A single sentence description.
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.
Disclaimer
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None
Contributor qyc081025
Maintainer qyc081025
Creator Yichen Qian and Nicolas Bertin and Daniel Karls and Yaser Afshar and Vasily Bulatov and Ellad B. Tadmor and David Cereceda
Publication Year 2020
Item Citation

This Test Driver is archived in OpenKIM [1-3].

[1] Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v000. OpenKIM; 2020. doi:10.25950/e62bb99e

[2] 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

[3] 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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TD_452950666597_000
Extended KIM ID
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DislocationCoreEnergyCubic__TD_452950666597_000
DOI 10.25950/e62bb99e
https://doi.org/10.25950/e62bb99e
https://search.datacite.org/works/10.25950/e62bb99e
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS

Tests using this Test Driver



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