Onsager: Automated diffusion calculation

Documentation for Onsager python module for automated computation of diffusivity for interstitial and vacancy mediated diffusion.

Contents:

• Onsager
  • Releases
  • References
  • Contributors
  • Support
• Input and output for Onsager transport calculation
  • Assumptions used in Onsager
  • Crystal class setup
  • Interstitial calculator setup
  • Vacancy-mediated calculator setup
  • VASP-style input files
  • Formatting of input data
  • Interpretation of output
• Example Notebooks
  • Fe-C diffusion and elastodiffusivity
  • Convergence of Green function calculation
  • Tracer correlation coefficients
  • Garnet correlation coefficients
  • Large \(\omega^2\) correction
  • Si in FCC Ni
  • Split oxygen-vacancy defects in Co
  • Binary random alloy with dilute vacancy
• Modules
  • Crystal
  • CrystalStars
  • Supercell
  • Cluster
  • PowerExpansion
  • GFcalc
  • OnsagerCalc
  • Automator

Indices and tables

• Index

• Module Index

• Search Page