Application domains

matscipy contains general utility functionality which is widely applicable.

• Elastic Constants
  • Problem setup
  • Crystalline elastic constants
    • With second-order derivatives
  • Amorphous elastic constants
    • Problem setup
    • Fitting elastic constants
• Plasticity
  • Installation and tests
  • Tutorials:
    • Building cylindrical configurations with dislocations
      • Accessing Key Dislocation Properties
      • Available Dislocation Systems
      • Body Centered Cubic
        • 1/2<111>{110} screw dislocation
        • 1/2<111>{110} edge dislocation
        • 1/2<111>{110} mixed dislocation
        • <100>{110} edge ‘junction’ dislocation
        • <100>{001} edge dislocation
      • Face Centered Cubic
        • 1/2<110>{111} screw dislocation (perfect and dissociated)
        • 1/2<110>{111} edge dislocation (perfect and dissociated)
      • Diamond Cubic
        • 1/2<110>{111} screw dislocation (perfect and dissociated)
        • 1/2<110>{111} 60 degree screw dislocation (perfect and dissociated)
    • Dislocation Quadrupoles
      • Quadrupoles in Si Diamond
      • Quadrupoles in other systems
        • Screw in BCC W
        • Dissociated Screw dislocations in FCC Ni
    • Modelling the Mobility of Dislocations with matscipy
      • Dislocation Glide
        • Glide in Dislocation Cylinders
        • Glide in Dislocation Quadrupoles
      • Dislocation Kink
        • Kink maps
        • Kink in cylinders
        • Kink in quadrupoles
        • Improving the kink structures
        • Kink in Dissociated Dislocations
      • Bulk-terminated Loops of Dissociated Dislocations
    • Multi-species Dislocation Systems
      • Additional Dislocations in Multispecies Systems
      • Dislocations in Disordered Systems
    • Generating Gamma Surfaces & Stacking Faults
      • Method 1 - “Atom Move” Method
      • Method 2 - “Cell Move” Method
      • Gamma Surface Example using Method 1
      • Stacking Fault Example using Method 2
    • Advanced Features of gamma_surface.py
      • Stacking Faults of Specific Dislocations
      • Accessing Different Stacking Fault Planes
      • Stacking Faults in more complex systems
• Fracture Mechanics
  • Quasi static fracture simulations
    • Basic usage
      • Bulk and Elastic properties
      • Build crack system
      • Apply initial strain field
• Electrochemistry
  • One-dimensional Poisson-Nernst-Planck systems
    • The inert electrode
      • Preparations
      • Solving with Dirichlet and zero flux boundary conditions
      • Validation: Analytical half-space solution vs. numerical finite-interval PNP system
    • The electrochemical cell
      • Solving with Dirichlet and zero flux boundary conditions
      • Visualization
  • From continuous double layer theory to discrete coordinate sets
    • Poisson-Nernst-Planck-System with Stern layer boundary conditions
    • Solving with Robin and zero flux boundary conditions
    • Visualization
    • Sampling from continuous distributions
    • Coordinates export
    • References
  • Poisson-Nernst-Planck systems by finite element method
    • Agreement of solvers for moderate boundary conditions
    • Convergence issues for extreme nonlinearities
  • Steric correction
    • Step 1: generating continuous concentration distributions
    • Step 2: sampling from distributions
    • Step 3: enforcing steric radii
      • Inspect the initial coordinate sample
      • Apply the steric correction
      • Visualize the applied corrections
      • Export initial and steric configurations
    • References
  • Acknowledgements
• Tribology
  • System setup
  • Initial pressure equilibration
  • Restarting a pressure equilibration
  • Sliding simulation
  • Restarting a sliding simulation