Al P6-DFT

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UNDER CONSTRUCTION Author(s): Laalitha Liyanage, W.B. Lawrimore II

Contents

Overview

The generalized stacking fault curve represents the energy dependency of a crystal which is rigidly sheared along a plane. Simply it is the Energy-displacement curve as a perfect crystal is sheared.It gives information about a crystals shear properties such as shear strength.

Animation of simulation cell for generalized stacking fault curve for Al (111) surface. Black box indicates simulation cell size.

Using the following walkthrough the generalized stacking fault energy (GSFE) curve for Al (111) surface can be calculated using Density Functional Theory. Test for k-point convergence and compare to values calculated by C. Brandl, P. M. Derlet, and H. Van Swygenhoven in PRB.

Preparation

FCC Generalized Stacking Fault Structure Generation Script

Create a directory to run VASP from and save this python script as a python file in that directory.

VASP Input Files

Place the potential file (POTCAR), the input file (INCAR), and K-Points (KPOINTS) in the new VASP directory.

Generalized Stacking Fault Energy Curve Generation

Save this BASH Script in the directory and do not give it a file extension.

Job/Cluster Submission Files and Executable

In the same directory save the these job submission files. Obtain a VASP executable file from which to run these calculations.

Permissions

In a command terminal (LINUX), navigate to the directory containing all the above files. Enter the command
chmod 770 *
to open permission editing and execution for the file owner and the usergroup.

Running the Calculation

  • Use the PBS script provided above to submit the GSFE study to Raptor.
  • To reduce error, first perform a K-Point convergence.

Output

  • Energy v. displacement data is written to a file called EvsA. You could use any plotting program to generate the GSFE plot.

License

By using the codes provided here you accept the the Mississippi State University's license agreement. Please read the agreement carefully before usage.


References

  1. C. Brandl, P. M. Derlet, and H. Van Swygenhoven, General-stacking-fault energies in highly strained metallic environments: Ab initio calculations, PHYSICAL REVIEW B 76, 054124 (2007)
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