Silicon

Silicon (diamond cubic, a = 5.431 Å) has 4-fold tetrahedral coordination with a single Si-Si-Si bond angle of 109.5°. It is the reference case for the six disorder regimes.

Overview

All six regimes at 40 × 40 × 40 Å, rotating in sync. Drag any panel to orbit manually.

g(r) per regime overlaid on a single axis. The dropdown below the plot switches species pair; the legend identifies each curve by the regime it was measured from:

Reference crystal

from ase.build import bulk
atoms = bulk('Si', 'diamond', a=5.431)

Disorder regimes

Click any regime for the full interactive trajectory viewer and g3 distribution.

• Liquid
• Amorphous
• Short-range order
• Medium-range order
• Long-range order
• Nanocrystalline

Preset summary

liquid and nanocrystalline keep the library tricor.Supercell.PRESETS defaults; the in-between regimes use explicit per-cell parameters tuned so the polyhedron count walks a clear ladder from disordered (liquid → ~110 tetrahedra detected at the polyhedra-detector tolerances bond_length_tol=0.10, angle_tol_deg=18) through to crystalline (NC → ~1300).

Preset	num_steps	Grain (Å)	bond_weight	angle_weight	repulsion_weight	hard_core_scale	nonbond_push_scale	displacement_sigma
liquid	100	-	0.4	0.5	0.5	0.75	0.7	-
amorphous	120	-	0.6	0.20	1.3	0.86	0.45	0.12
SRO	180	8.0	1.5	0.5	1.8	0.91	0.60	0.06
MRO	200	12.0	2.0	0.8	2.2	0.93	0.75	0.04
LRO	200	15.0	2.4	1.0	2.3	0.93	0.85	0.035
nanocrystalline	150	20.0	3.0	1.5	-	-	-	0.02