Nanocrystalline¶
SrTiO₃ with 18 Å grains: 2 to 3 distinct perovskite grains fit in the 40 × 40 × 40 Å box, each rotated independently. The crystalline interiors dominate the structure; only thin seams of disordered atoms remain at the grain boundaries.
Parameters¶
cell.generate(
shell_target,
num_steps=400,
grain_size=22.0,
bond_weight=1.3,
angle_weight=0.9,
repulsion_weight=1.4,
hard_core_scale=1.10,
nonbond_push_scale=0.85,
displacement_sigma=0.002,
)