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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] Runnels B, Karls DS, Waters B. 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 Award Title: Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)
Award Number: NSF DMR-1834251
Funder: National Science Foundation

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://commons.datacite.org/doi.org/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
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__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_Ag__TE_599487327567_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Al__TE_918853243284_003
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Au__TE_320230245451_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Cu__TE_529988253259_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Fe__TE_814353485766_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Ni__TE_457754988992_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Pb__TE_685074845774_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Pd__TE_634083605275_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Pt__TE_507157848715_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Rh__TE_566600676434_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Ag__TE_991735270868_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Al__TE_202986963854_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Au__TE_816974134313_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Cu__TE_708214008908_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Fe__TE_729107030375_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Ni__TE_980409230161_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Pb__TE_332836984043_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Pd__TE_993014746535_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Pt__TE_313666060017_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Rh__TE_235067574214_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Ag__TE_921842941181_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Al__TE_117904176283_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Au__TE_373007705580_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Cu__TE_603516505525_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Fe__TE_989116099275_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Ni__TE_035582886963_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Pb__TE_015082174849_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Pd__TE_629863933937_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Pt__TE_530450168336_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Rh__TE_602690749626_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Ag__TE_912372587866_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Al__TE_641102822364_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Au__TE_190867597669_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Cu__TE_288691353820_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Fe__TE_317621478872_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Ni__TE_893686795562_001
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Pb__TE_675096998477_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Pd__TE_437081505251_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Pt__TE_180423703339_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Rh__TE_247692287483_000


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