sp³-rich mixed¶
20% graphite grains, 80% diamond grains. Diamond tetrahedra dominate the structure; residual sp² atoms live at grain boundaries as small 2D patches embedded in a 3D tetrahedral network.
Parameters¶
cell.generate(
shell_target,
num_steps=150,
grain_size=14.0,
grain_sources=[
{"atoms": atoms_graphite, "species_offset": 0, "weight": 0.20},
{"atoms": atoms_diamond, "species_offset": 1, "weight": 0.80},
],
bond_weight=2.5, angle_weight=1.2, repulsion_weight=2.0,
hard_core_scale=0.92, nonbond_push_scale=0.85,
displacement_sigma=0.02,
)