This repository contains the undergraduate research project of Maria Crist, under supervision of Dr. Felipe Crasto de Lima.
The aim of the project is to make a reproductible way to calculate the pair interaction energy between the constituents of an alloy and acess the influence of its inclusion in the special quasirandom structures (SQS) method.
The repository is divided in 2 main directories, each containing one system studied: hexagonal boron nitride and hexagonal SiGe. For these systems, we have the code for generating random 2x2 POSCAR structures (cria_poscar_aleatorio) and an input example for running VASP DFT calculations. We also have the directory ultimate_extract_atomic_info containing the outputs of DFT calculations and the POSCAR used in each calculation, with the code provided it's possible to extract the pair interaction energies of each system. The directory ising_helmholtz_energy is a Monte Carlo calculation of the helmholtz free energy for different temperatures with and without the interaction energies obtained ab initio. The pair_correlation_comparison checks its influence on the pair correlation function and different_concentrations is a calculation of pair correlation for different concentrations of each alloy.
The authors acknowledge financial support from the Brazilian agencies FAPESP (grants 2024/15191-0), CNPq (INCT - Materials Informatics and INCT - Nanocarbono), and LNCC - Laboratório Nacional de Computação Científica for computer time (projects ScafMat2 and DIDMat).