sia-dumbbells

Here is a repository for computing self-interstitial (SIA) dumbbell formation energy using our statistical model here using a potential by Berk Onat and Sondan Durukanoglu for Cu-10%Ni. This is a very short run, namely only about 10 lattice sites, so use this strictly as a template!

Environment set up

python -m venv venv
source venv/bin/activate
pip install -r requirements.txt

Run simulation script

python main.py

Analyze and plot

python analysis.py

Changing calculators

A common, but likely non-trivial extension of this repository is changing the calculation method to something like VASP. To do this, you will need to build a new calculator constructor in main.py, which is currently:

from ase.calculators.eam import EAM
from ase.calculators.calculator import Calculator

def calculator_constructor() -> Calculator:

    return EAM(potential="CuNi_v2.eam.alloy")

See ASE's documentation on how to do this here.