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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Fe__TE_175540441720_001

Title
A single sentence description.
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001
Description Compute grain boundary energy relation for a Fe 100 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 Brandon Runnels
Maintainer Brandon Runnels
Developer Brandon Runnels
Daniel S. Karls
Brendon Waters
Published on KIM 2022
How to Cite

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

[1] Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001. OpenKIM; 2022.

[2] Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003. OpenKIM; 2022. doi:10.25950/2c59c9d6

[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.
TE_175540441720_001
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_bcc100_Fe__TE_175540441720_001
Citable Link https://openkim.org/cite/TE_175540441720_001
KIM Item TypeTest
DriverGrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.2
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
Previous Version GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Fe__TE_175540441720_000


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Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

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Measured in Millions of Whetstone Instructions (MWI)
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