Atomistic mechanisms of Ti₃AlC₂ etching: supporting data

<h4>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.</h4><p dir="ltr">This repository contains input and output files for VASP calculations (including INCAR, KPOINTS, POSCAR, XDATCAR, and CONTCAR files). The files are organized as follows:</p><p dir="ltr"><br></p><ol><li><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.</li><li><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.</li><li><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.</li><li><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. </li></ol><p></p>