| Title
A single sentence description.
|
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. |
| 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 |
| Developer |
Yichen Qian Yaser Afshar Daniel S. Karls Nicolas Bertin David Cereceda Ellad B. Tadmor |
| Published on KIM | 2021 |
| 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_001 |
| 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_001 |
| DOI |
10.25950/448d3963 https://doi.org/10.25950/448d3963 https://commons.datacite.org/doi.org/10.25950/448d3963 |
| 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 |
| Previous Version | DislocationCoreEnergyCubic__TD_452950666597_000 |
| DislocationCoreEnergyCubic__TD_452950666597_001.txz | Tar+XZ | Linux and OS X archive |
| DislocationCoreEnergyCubic__TD_452950666597_001.zip | Zip | Windows archive |