passive-film-model

Note: This is a work in progress

The passive film model is a coupled kinetic Monte Carlo (kMC) and phase field (PF) method to simulate the multiscale behavior of multi-phase passive films in electrochemical environments.

Dependencies

• autotools for building the program
• PETSc (v3.2-3.5) for solving phase-field equations
• Custom fork of the Stochastic Parallel PARticle Kinetic Simulator (SPPARKS), compiled as a library, for performing 2D kMC modeling at interfaces between phases
• VisIt for visualizing output .vts files.

Compiling and Running

1. Run autoreconf using autoreconf -i
2. Run the configure script and provide the path the the SPPARKS library using the --with-spparks flag
   • If the PETSc installation is successful, the environmental variables PETSC_DIR and PETSC_ARCH are available. In this case, run ./configure --with-spparks=<PATH_TO_SPPARKS>
   • If these environment variables are not currently defined, you can define them in the configure command using the ./configure --with-spparks=<PATH_TO_SPPARKS> --with-petscdir=<PATH_TO_PETSC> --with-petscarch=<PETSC_ARCH>
3. Run make

The executable, pfm is in src/

Documentation

The code is partly documented using FORD. To compile the documentation, from the main directory, run

ford doc/ford_project_file

More extensive documentation is on the way.

Contributing

Please report any errors and issues using the issues tab.

To do

1. Update code for PETSc 3.6
2. Document literature sources for simulation parameters

License

The passive film model source code and documentation are distributed 'as is' under the GNU General Public License v2.