Jump to: Files | Wiki

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002

Title
A single sentence description.
Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002
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 brunnels
Maintainer brunnels
Author Brandon Runnels
Publication Year 2019
Item Citation

This Test Driver is archived in OpenKIM [1-3].

[1] 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

[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.
Short KIM ID
The unique KIM identifier code.
TD_410381120771_002
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_002
DOI 10.25950/4723cee7
https://doi.org/10.25950/4723cee7
https://search.datacite.org/works/10.25950/4723cee7
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
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_001

Tests using this Test Driver

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Fe__TE_175540441720_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Mo__TE_529178526487_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc110_Fe__TE_558145380113_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc110_Mo__TE_671775543629_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Fe__TE_752424681735_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Mo__TE_107990591816_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc112_Fe__TE_187984704771_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc112_Mo__TE_568499993431_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Al__TE_918853243284_002
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Cu__TE_529988253259_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Fe__TE_814353485766_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc100_Ni__TE_457754988992_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Al__TE_202986963854_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Cu__TE_708214008908_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Fe__TE_729107030375_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc110_Ni__TE_980409230161_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Al__TE_117904176283_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Cu__TE_603516505525_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Fe__TE_989116099275_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc111_Ni__TE_035582886963_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Al__TE_641102822364_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Cu__TE_288691353820_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Fe__TE_317621478872_000
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_fcc112_Ni__TE_893686795562_000


Wiki

Wiki is ready to accept new content.

Login to edit Wiki content