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Description Vacancy Diffusion Properties from DFT Calculation: Zr, fcc

Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8635) because the author said they use similar DFT input parameters as the items in the Materials Project.
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Data Method computation
Contributor jl2922
Maintainer jl2922
Item Citation

This Reference Data originally published in [1-2] is archived in OpenKIM [3-5].

[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;

[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

[5] 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.
Citable Link https://openkim.org/cite/RD_010812526584_000
KIM Item TypeReference Data
Properties as defined in kimspec.edn.


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