G. Stacking fault energy, Screw dislocations 1/2<111> for bcc High Entropy Alloys [VASP, ATAT MCSQS code]

USE AT YOUR OWN RISK. NOT EVEN IMPLIED WARRANTY, WHATSOEVER!

Scripts that are included in this package:

1. Generate Stacking fault energy & Screw dislocation for bcc crystals

   --> b is a burger vector (b = a/2[111]) and GSFE is calculated as GSFE = (E_fault - E_perfect)/Area

   NB:: For generating the structure you will need to install atomsk. The link is: https://github.com/pierrehirel/atomsk/ it generates POSCAR files and they can be run independently with VASP and after relaxation in the z direction the energy can be calulated and GSFE can be plotted against normalized burger vector.

2. Local-lattice-distortion HEA Alloys

   Analysis of atomic mismatch for High Entropy Alloys. Various definition exists but I have chosen the one given in the paper referenced in the script. These definitions are arbitrary. The script reads VASP POSCAR & CONTCAR file for initial and final coordinates and then analyse the ions drift from its initial position and compute the atomic mismatch.

3. Generating Random Structure using SQS technique method: Python script to generate BCC/FCC/HCP random structures. This program is the MODIFICATION of the NANOHUB code.

4. Code to convert file generated from MCSQS ATAT code to VASP POSCAR file

5. Monte Carlo code for generating strucutre with lower Binding energy

6. For Dislocation analysis: https://www.ctcms.nist.gov/potentials/atomman/tutorial/04.3._Dislocation_analysis_tools.html

i. https://icet.materialsmodeling.org/advanced_topics/sqs_generation.html;

ii. https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/;

iii. https://aip.scitation.org/doi/10.1063/5.0014094;

iv. https://pyscal.org/en/latest/

v. http://emmanuel.clouet.free.fr/presentation.html

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