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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Fe__TE_317621478872_000

Title
A single sentence description.
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000
Description Compute grain boundary energy relation for a Fe 112 STGB
Species
The supported atomic species.
Fe
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor brunnels
Maintainer brunnels
Author Brandon Runnels
Publication Year 2019
Item Citation

This Test is archived in OpenKIM [1-4].

[1] Runnels B. Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000. OpenKIM; 2019.

[2] Runnels B. Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002. OpenKIM; 2019. doi:10.25950/4723cee7

[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.
Short KIM ID
The unique KIM identifier code.
TE_317621478872_000
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.
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Fe__TE_317621478872_000
Citable Link https://openkim.org/cite/TE_317621478872_000
KIM Item TypeTest
DriverGrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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Measured in Millions of Whetstone Instructions (MWI)
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