Atomistic mechanisms of Ti₃AlC₂ etching: supporting data

The files support the work "Atomistic mechanisms of Ti₃AlC₂ etching: oxidation, surface stability, and selectivity." This study provides a computational analysis of the chemical etching of Al at the interface between the Ti₃AlC₂ MAX zigzag plane and an NH₄F aqueous solution, using enhanced sampling ab initio molecular dynamics simulations and nudged elastic band calculations.This repository contains input and output files for VASP calculations (including INCAR, KPOINTS, POSCAR, XDATCAR, and CONTCAR files). The files are organized as follows:<br><b>oxide_search</b>. This folder contains structures of oxidized analogues of Ti₃AlC₂ considered in our study. All possible arrangements of O-layers are provided in separate subfolders. Each subfolder contains an opt_b directory, where unit cell parameters are relaxed. The script create.py can be used to generate similar hexagonal close-packed structures. The script energy.py extracts total energies from calculations and generates two .csv files.<b>surfaces</b>. This folder contains results of the optimization of four stable surfaces. Subfolders contain input files for ZPE calculations. The file df_plot_clear.csv shows the surfaces energies as functions of potential at pH = 7.<b>blue_moon_aimd</b>. This folder contains calculations of barriers for Al and Ti extraction from the zigzag surface of Ti₃AlC₂. It includes constrained MD trajectories for two types of OH/O-covered surfaces described in the paper. The script blue_mooon_plot.py can be used for AIMD data processing and for calculating barriers from Blue Moon ensemble simulations.<b>neb_al_diffusion</b>. This folder contains nudged elastic band simulations for pristine Ti₃AlC₂ with and without tensile stress, as well as for oxidized Ti₃AlC₂ with MXene-like O arrangements with and without stress. A table with an energy profile is provided for each calculation.