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:
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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.
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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.
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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.
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Code to convert file generated from MCSQS ATAT code to VASP POSCAR file
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Monte Carlo code for generating strucutre with lower Binding energy
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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/