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Complete hierarchy of network amorphization scenarios initiated in As x S 100-x  nanoarsenicals within As 4 S 4 -As 4 S 3  cut-Sect. (50 ≤ x ≤ 57) is reconstructed employing materials-computational approach based on ab-initio quantum-chemical modeling code (CINCA). Under nanostructurization due to high-energy mechanical milling, the inter-crystalline transformations to nanoscopic β-As 4 S 4  phase accompanied by appearance of covalent-network amorphous matrix are activated. General amorphization trend under nanomilling obeys tending from molecular cage-like structures to optimally-constrained covalent-bonded networks compositionally invariant with parent arsenical. The contribution of amorphization paths in nanoarsenicals is defined by their chemistry with higher molecular-to-network barriers proper to As 4 S 3 -rich alloys. The generated amorphous phase is intrinsically decomposed, possessing double- T   g   relaxation due to stoichiometric (x = 40) and non-stoichiometric (x &gt; 40) sub-networks, which are built of AsS 3/2  pyramids and As-rich arrangement keeping (i) two separated As-As bonds derived from realgar-type molecules, (ii) two neighboring As-As bonds derived from pararealgar-type molecules or (iii) three neighboring As-As bonds in triangle-like geometry derived from dimorphite-type molecules. Compositional invariance of nanoamorphous phase is ensured by growing sequence of network-forming clusters with average coordination numbers  Z  in the row (As 2 S 4/2,  Z  = 2.50) – (As 3 S 5/2 ,  Z  = 2.55) – (As 3 S 3/2 ,  Z  = 2.67). Diversity of main molecular-to-network amorphizing pathways in nanoarsenicals is reflected on the unified potential energy landscape specified for boundary As 4 S 4  and As 4 S 3  components.

Cluster Modeling of Network-Forming Amorphization Pathways in AsxS100−x Arsenicals (50 ≤ x ≤ 57) Diven by Nanomilling