| Title
A single sentence description.
|
Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001 |
|---|---|
| Description | Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Eric Fuemmeler |
| Maintainer |
Eric Fuemmeler |
| Developer |
Junhao Li Eric Fuemmeler |
| Published on KIM | 2023 |
| How to Cite |
This Test Driver originally published in [1] is archived in OpenKIM [2-4]. [1] Jónsson H, Mills G, Jacobsen KW. Nudged elastic band method for finding minimum energy paths of transitions. In: Classical and quantum dynamics in condensed phase simulations. 1998. p. 385–404. doi:10.1142/9789812839664_0016 [2] Li J, Fuemmeler E. Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/c27ba3cd [3] 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 [4] 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
The unique KIM identifier code.
| TD_554849987965_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.
| VacancyFormationMigration__TD_554849987965_001 |
| DOI |
10.25950/c27ba3cd https://doi.org/10.25950/c27ba3cd https://commons.datacite.org/doi.org/10.25950/c27ba3cd |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| ase |
| 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 | VacancyFormationMigration__TD_554849987965_000 |
| VacancyFormationMigration__TD_554849987965_001.txz | Tar+XZ | Linux and OS X archive |
| VacancyFormationMigration__TD_554849987965_001.zip | Zip | Windows archive |