Ab Initio Investigation of Structural Stability, Magnetic Ground State, and Mechanical Anisotropy of the CoCrFeNi High-Entropy Alloy
Description
======================================================================== DATASET: Ab Initio Investigation of CoCrFeNi High-Entropy Alloy ======================================================================== This repository contains the raw computational data, input/output files, and post-processing scripts required to reproduce the findings reported in the manuscript submitted to Computational Materials Science. Directory Structure: -------------------- 1. /01_Structural_Models Contains the structural coordinates (.xsf format) of the PSSOS model representing the CoCrFeNi High-Entropy Alloy. 2. /02_Quantum_ESPRESSO_Files Contains all raw input (.in) and output (.out) files generated via Quantum ESPRESSO (v. 6.8+). - SCF, VC-RELAX, NSCF, BANDS, and DOS calculations. - Equation of State (EOS) volumetric scaling inputs. - Elastic constants calculations (shear and tetragonal deformations). - Pseudopotentials (.upf) used in the calculations. 3. /03_Post_Processing_and_Scripts Contains Python (.py) scripts used to extract matrices and format the data. Also includes the final text matrices (.txt) and Partial Density of States (PDOS) arrays used to plot figures in OriginPro. Usage: ------ To replicate the structural relaxations or band topology, execute the .in files using the 'pw.x' executable from Quantum ESPRESSO. Python scripts require standard libraries (NumPy, Matplotlib) and can be run directly to extract the OriginPro compatible text files.