| Title
A single sentence description.
|
Elastic constants for cubic crystals at zero temperature and pressure v006 |
|---|---|
| Description | Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Ellad B. Tadmor |
| Maintainer |
Ellad B. Tadmor |
| Developer |
Ellad B. Tadmor Junhao Li |
| Published on KIM | 2019 |
| How to Cite |
This Test Driver originally published in [1] is archived in OpenKIM [2-4]. [1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6 [2] Tadmor EB, Li J. Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f [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_011862047401_006 |
| 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.
| ElasticConstantsCubic__TD_011862047401_006 |
| DOI |
10.25950/5853fb8f https://doi.org/10.25950/5853fb8f https://commons.datacite.org/doi.org/10.25950/5853fb8f |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.0 |
| 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 | ElasticConstantsCubic__TD_011862047401_005 |
| ElasticConstantsCubic__TD_011862047401_006.txz | Tar+XZ | Linux and OS X archive |
| ElasticConstantsCubic__TD_011862047401_006.zip | Zip | Windows archive |