jameskermode / JuLIPMaterials.jl

Collection of Tools for Computational Materials Science

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