Jump to: Files | Wiki

RD_103924445396_000

Description Vacancy Diffusion Properties from DFT Calculation: Er, fcc

Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10752) because the author said they use similar DFT input parameters as the items in the Materials Project.
Species
The supported atomic species.
Er
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 [3-5].

[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.
RD_103924445396_000
Citable Link https://openkim.org/cite/RD_103924445396_000
KIM Item TypeReference Data
Properties
Properties as defined in kimspec.edn.


RD_103924445396_000.txz Tar+XZ Linux and OS X archive
RD_103924445396_000.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content