| Description |
Vacancy Diffusion Properties from DFT Calculation: Ba, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10679) because the author said they use similar DFT input parameters as the items in the Materials Project. |
|---|---|
| Species
The supported atomic species.
| Ba |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Data Method | computation |
| Contributor |
Junhao Li |
| Maintainer |
Junhao Li |
| How to Cite |
This Reference Data originally published in [1-2] is archived in OpenKIM [3-4]. [1] Thomas Angsten HW Tam Mayeshiba, Morgan D. Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures. New Journal of Physics. 2014Jan;16(1):015018. doi:10.1088/1367-2630/16/1/015018 [2] Jain A, Ong SP, Hautier G, Chen W, Richards WD, Dacek S, et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials. 2013;1(1):011002. doi:10.1063/1.4812323 [3] OpenKIM; Available from: https://openkim.org/cite/RD_487345279575_000 [4] 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 Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| RD_487345279575_000 |
| Citable Link | https://openkim.org/cite/RD_487345279575_000 |
| KIM Item Type | Reference Data |
| Properties
Properties as defined in kimspec.edn.
| |
| RD_487345279575_000.txz | Tar+XZ | Linux and OS X archive |
| RD_487345279575_000.zip | Zip | Windows archive |