| Title
A single sentence description.
|
Vacancy formation and migration energy for fcc Rh |
|---|---|
| Description | Computes relaxed monovacancy formation and migration energy for fcc Rh at zero temperature and zero pressure |
| Species
The supported atomic species.
| Rh |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Junhao Li |
| Maintainer |
Daniel S. Karls |
| Developer | Junhao Li |
| Published on KIM | 2023 |
| How to Cite |
This Test 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] Vacancy formation and migration energy for fcc Rh [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_417011939549_001 [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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_417011939549_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_fcc_Rh__TE_417011939549_001 |
| Citable Link | https://openkim.org/cite/TE_417011939549_001 |
| KIM Item Type | Test |
| Driver | VacancyFormationMigration__TD_554849987965_001 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.3.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| 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_fcc_Rh__TE_417011939549_000 |
This Test requires a Test Driver. Click below for the Test Driver VacancyFormationMigration__TD_554849987965_001 archive.