Creating Grain Boundaries#

In this notebook, creation and querying of GBs are discussed. These features are still under active development.

from atomrdf import KnowledgeGraph, System
kg = KnowledgeGraph()

We start by creating a \(\Sigma 5 (3 \bar{1} 0)\)

struct_gb_1 = System.create.defect.grain_boundary(axis=[0,0,1], 
                        sigma=5, 
                        gb_plane=[3, -1, 0],
                        element='Fe',
                        graph=kg)

We can visualise the structure

struct_gb_1.show.all()