GSFE-ICME

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< Homework 1 (2013) Overview
< Homework 1 (2015) Overview

Contents

Overview

  • The stacking fault energy for unstable dislocations is the energy associated with an interruption in the stacking sequence in a crystal structure.

Preparation

Walk-Through

  • Visit this detailed walk-through for determining the generalized stacking fault energy (GSFE) in FCC Aluminum.

Gather Inputs

  • From the previous part of the homework, collect the VASP inputs (KPOINTS, POTCAR, INCAR) as well as the VASP executable.
  • From the walk-through gather the python and BASH script files.
  • Save all of these files to a new directory.

Running the Calculations

  • Perform a K-Point convergence as before to get the optimum K-Point mesh.
  • Execute the GSFE calculation

Output

  • Plot the GSFE vs. displacement curve
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