Introduction

The stacking_fault_static calculation style evaluates the energy of a single generalized stacking fault shift along a specified crystallographic plane.

Version notes

  • 2018-07-09: Notebook added.

  • 2019-07-30: Description updated and small changes due to iprPy version.

  • 2020-05-22: Version 0.10 update - potentials now loaded from database.

  • 2020-09-22: Calculation updated to use atomman.defect.StackingFault class. Setup and parameter definition streamlined.

Additional dependencies

Disclaimers

  • NIST disclaimers

  • The system’s dimension perpendicular to the fault plane should be large to minimize the interaction of the free surface and the stacking fault.