UNDER CONSTRUCTION Author(s): Laalitha Liyanage, W.B. Lawrimore II
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.
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.
FCC Generalized Stacking Fault Structure Generation Script
VASP Input Files
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
PermissionsIn 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.
- Energy v. displacement data is written to a file called EvsA. You could use any plotting program to generate the GSFE plot.
By using the codes provided here you accept the the Mississippi State University's license agreement. Please read the agreement carefully before usage.
- ↑ 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)