We have been working recently on an update of documentation and tutorials for the matscipy.dislocation module. Below you can see few examples of atomistic dislocations that can be created using the module: 1/2<110>{110} screw dislocation in BCC and dissociated 1/2<110>{111} in FCC and Diamond Cubic systems. These are not just pictures, they are interactive! Feel free to spin it around, zoom and hover the mouse over the atoms to get more information about the system. The tutorial on building cylindrical configurations with dislocations explains in detail how they were created using matscipy.dislocation and how it can be used for atomistic simulations of dislocations.

On top of that, thanks to the efforts of Thomas Rocke, the functionality of the module was extended beyond single species systems. The multi-species dislocation systems tutorial demonstrates the new features taking Zincblende structure and \(\text{In}_{0.5} \text{Ga}_{0.5} \text{As}\) alloy as an example. The result for a partial 1/6<112> \(\beta\)-\(90^\circ\) dislocation is shown bellow.

BCC: 1/2<111> screw in W
FCC: dissociated 1/2<110> screw in Ni
Diamond: dissociated 1/2<110> 90° screw in Si
Zincblende: partial 1/6<112> β-90° in In0.5Ga0.5As


Update on November 24, 2023: Thomas Rocke also added matscipy.gamma_surface module for generating gamma surfaces and stacking faults. An example of a structure generated with the module is shown below. See the Generating Gamma Surfaces & Stacking Faults documentation page for more details as well as a tutorial explaining how these defects are related to dislocations.

Thanks to Lei Zhang and Lakshmi Shenoy matscipy.dislocation now has built in anisotropic elasticity theory implementation to calculate displacement fields and deformation gradients. This opens the door to reducing the number of external dependencies of the module in the future.