|
|
# Simulation of the oxidation of Fe-Cr-Al surfaces using semiclassical methods
|
|
|
|
|
|
This simulation uses a discrete Monte-Carlo atom simulation to optimize the arrangement of atoms in a BCC Fe-Cr-Al alloy that is oxidized.
|
|
|
This simulation uses a discrete Monte Carlo optimization algorithm to find the minimum energy configuration for atoms in a BCC Fe-Cr-Al alloy that interacts with oxygen.
|
|
|
The program uses the [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase/) (ASE) library (version 3.15).
|
|
|
|
|
|
Uses the [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase/) (ASE) library.
|
|
|
The simulation is run using the [`sim_controller.py`](modules/sim_controller.py) script which is controlled using the command line and [configuration files](config file).
|
|
|
Example configuration files with various parameters for concentrations, system energies and simulation lengths are stored in the config directory.
|
|
|
|
|
|
Simulations are run using the [`sim_controller.py`](modules/sim_controller.py) script. The script is controlled using [config files](config file) and commandline parameters. Example config files are stored in the config directory. The energy of the system is calculated from simple [potentials](Potentials) between the different elements. After the simulation a [report file](report file) is created and figures are drawn. Optionally, figures from multiple simulations can be combined using the [vis.py](modules/vis.py) script.
|
|
|
During the simulation the state of the atoms is written into .xyz files and concentration profiles.
|
|
|
Example outputs can be downloaded from <https://seafile.utu.fi/d/7ec39b0788/>.
|
|
|
.xyz files can be read with many visualization programs, such as [Ovito](http://www.ovito.org/).
|
|
|
The energy of the system is calculated from simple [potentials](Potentials) between the different elements.
|
|
|
After the simulation a [report file](report file) is created and figures are drawn.
|
|
|
Optionally, figures from multiple simulations can be combined using the [vis.py](modules/vis.py) script.
|
|
|
|
|
|
The file `sim_controller.py` takes config files as arguments and uses classes from the other files to make the simulation.
|
|
|
It contains the `SimController` class.
|
|
|
|
|
|
The file `ase_sim.py` contains the `AseSim` class which creates the lattice and runs the dynamics.
|
|
|
|
|
|
The file `sajuhak_sim.py` contains the classes `SajuhakDynamics` and `KokkoPotential` for excecuting steps and calculating total energy respectively.
|
|
|
|
|
|
The file `vis.py` can be used to plot figures and also combine concentrations from figures of multiple simulations.
|
|
|
|
|
|
The file `sim_utilities.py` contains functions for parsing parameters.
|
|
|
|
|
|
## Modules
|
|
|
* [sim_controller.py](modules/sim_controller.py)
|
... | ... | |