| Title
A single sentence description.
|
Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003 |
|---|---|
| Description | Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Brandon Runnels |
| Maintainer |
Brandon Runnels |
| Developer |
Brandon Runnels Daniel S. Karls Brendon Waters |
| Published on KIM | 2022 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Runnels B, Karls DS, Waters B. Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003. OpenKIM; 2022. doi:10.25950/2c59c9d6 [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 |
Award Title: Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM) Award Number: NSF DMR-1834251 Funder: National Science Foundation |
| Short KIM ID
The unique KIM identifier code.
| TD_410381120771_003 |
| 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.
| GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003 |
| DOI |
10.25950/2c59c9d6 https://doi.org/10.25950/2c59c9d6 https://commons.datacite.org/doi.org/10.25950/2c59c9d6 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.2 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002 |
| GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003.txz | Tar+XZ | Linux and OS X archive |
| GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003.zip | Zip | Windows archive |