|
|
# Simulation of the oxidation of Fe-Cr-Al surfaces using semiclassical methods
|
|
|
|
|
|
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).
|
|
|
|
|
|
## Requirements
|
|
|
|
|
|
* [Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase/) (ASE) (version 3.15.0).
|
|
|
* Numpy
|
|
|
* Matplotlib (version 2.1.2)
|
|
|
|
|
|
## Usage
|
|
|
|
|
|
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.
|
... | ... | |