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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Title
A single sentence description.
Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003
Description Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
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 Driver is archived in OpenKIM [1-3].

[1] 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

[2] 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

[3] 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_410381120771_003
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__TD_410381120771_003
DOI 10.25950/2c59c9d6
https://doi.org/10.25950/2c59c9d6
https://search.datacite.org/works/10.25950/2c59c9d6
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Previous Version GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002

Tests using this Test Driver

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Fe__TE_175540441720_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Mo__TE_529178526487_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc110_Fe__TE_558145380113_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc110_Mo__TE_671775543629_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Fe__TE_752424681735_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Mo__TE_107990591816_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc112_Fe__TE_187984704771_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc112_Mo__TE_568499993431_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Al__TE_918853243284_003
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Cu__TE_529988253259_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Fe__TE_814353485766_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Ni__TE_457754988992_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Al__TE_202986963854_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Cu__TE_708214008908_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Fe__TE_729107030375_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Ni__TE_980409230161_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Al__TE_117904176283_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Cu__TE_603516505525_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Fe__TE_989116099275_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Ni__TE_035582886963_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Al__TE_641102822364_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Cu__TE_288691353820_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Fe__TE_317621478872_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Ni__TE_893686795562_001


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