| 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
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Yichen Qian |
| Maintainer |
Yichen Qian |
| Published on KIM | 2020 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_452950666597_000 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| DislocationCoreEnergyCubic__TD_452950666597_000 |
| DOI |
10.25950/e62bb99e https://doi.org/10.25950/e62bb99e https://commons.datacite.org/doi.org/10.25950/e62bb99e |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| DislocationCoreEnergyCubic__TD_452950666597_000.txz | Tar+XZ | Linux and OS X archive |
| DislocationCoreEnergyCubic__TD_452950666597_000.zip | Zip | Windows archive |