Skip to content

Collection of Tools for Computational Materials Science

License

Notifications You must be signed in to change notification settings

cortner/JuLIPMaterials.jl

Repository files navigation

JuLIPMaterials.jl

For now this is a random collection of tools for computational materials science, such as computing elastic moduli or generating elastic fields for dislocations.

Summary of Library Content

  • whole-space Green's functions for elliptic systems with constant coeffs

    • 3D Green's function via BBS formula: CLE.GreenFunction
    • 3D Isotropic Green's function via explicit formula:CLE.IsoGreenFcn3D
    • 3D 1st-order corrector via BBS-like formula: CLE.GreenFunctionCorrector
  • Dislocations CLE fields (still to be cleaned up!)

    • edge isotropic: CLE.u_edge_isotropic or CLE.IsoEdgeDislocation
    • edge cubic: CLE.u_edge_fcc_110
    • screw isotropic: CLE.IsoScrewDislocation
    • general dislocation via BBS method: CLE.Dislocation
  • Atomistic Dislocation predictors:

    • Pure Edge Dislocation in FCC: examples/Edge Dislocation FCC 110.ipynb
    • Pure Edge Dislocation in Si (face-centered diamond-cubic): examples/Edge Dislocation Si 110.ipynb

TODO

  • atomistic Green's functions
  • cracks
  • higher-order corrections

About

Collection of Tools for Computational Materials Science

Resources

License

Stars

Watchers

Forks

Packages

No packages published

Contributors 4

  •  
  •  
  •  
  •  

Languages