This repository computes the concentration of vacancies in an arbitrary crystalline system under thermal conditions using LAMMPS using our paper on impurity concentration here.
The main piece of code is the LAMMPS input file, which performs various atom swaps at each lattice site. To run the example in this repository (concentration in Fe-9%Cr):
git clone https://github.com/MUEXLY/thermal_vacancies
make venv # make a python venv with necessary libraries
make run # run LAMMPS input file
make analyze # parse data spit out by LAMMPS
make plot # plot the data