Emergent medium-range order in amorphous silicon
Abstract
Medium-range order (MRO) is an important feature of amorphous materials, but its nature in terms of atomic arrangement has remained elusive. Here, using large-scale machine-learning-driven atomistic simulations of amorphous silicon, we probe the MRO of this archetypal network glass. By characterizing the structure in three dimensions, we reveal that the symmetry of the atomic arrangement around a central atom shows a crossover as a function of distance. At short distances, the structure is determined by local bonding constraints, which evolve from predominantly tetrahedral environments in low-density amorphous silicon to highly coordinated and strongly disordered local environments in very-high-density amorphous silicon. At larger distances, however, distinct cubic- and octahedral-symmetry patterns emerge in the three-dimensional atomic-density distribution, despite the absence of these symmetries at shorter length scales. We find that this crossover is accompanied by a quasi-periodic spatial organization of the topological rings in the structure. The characteristic spacing between ring centers matches the length scale of the first sharp diffraction peak (FSDP) in the structure factor, establishing a direct connection between this reciprocal-space signature of MRO and its real-space organization. These results demonstrate that the FSDP, the spatial correlation of the rings, and emergent orientational symmetries are not independent manifestations of MRO, but reflect different aspects of a common structural organization. Our findings provide a unified real-space picture of MRO in amorphous silicon and suggest that intermediate-range structural order in network glasses emerges from the interplay between local bonding constraints and extended atomic arrangements driven by efficient packing.
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BibTeX
@misc{zhang2026emergent,
title = {{Emergent medium-range order in amorphous silicon}},
author = {Zhen Zhang and Stephen R. Elliott and Yujie Wang and Walter Kob},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.19620},
eprint = {2610.19620},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.19620},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Emergent medium-range order in amorphous silicon
AU - Zhen Zhang
AU - Stephen R. Elliott
AU - Yujie Wang
AU - Walter Kob
PY - 2026
DA - 2026/10/14
PB - arXiv
DO - 10.48550/arxiv.2610.19620
UR - https://arxiv.org/abs/2610.19620
AB - Medium-range order (MRO) is an important feature of amorphous materials, but its nature in terms of atomic arrangement has remained elusive. Here, using large-scale machine-learning-driven atomistic simulations of amorphous silicon, we probe the MRO of this archetypal network glass. By characterizing the structure in three dimensions, we reveal that the symmetry of the atomic arrangement around a central atom shows a crossover as a function of distance. At short distances, the structure is determined by local bonding constraints, which evolve from predominantly tetrahedral environments in low-density amorphous silicon to highly coordinated and strongly disordered local environments in very-high-density amorphous silicon. At larger distances, however, distinct cubic- and octahedral-symmetry patterns emerge in the three-dimensional atomic-density distribution, despite the absence of these symmetries at shorter length scales. We find that this crossover is accompanied by a quasi-periodic spatial organization of the topological rings in the structure. The characteristic spacing between ring centers matches the length scale of the first sharp diffraction peak (FSDP) in the structure factor, establishing a direct connection between this reciprocal-space signature of MRO and its real-space organization. These results demonstrate that the FSDP, the spatial correlation of the rings, and emergent orientational symmetries are not independent manifestations of MRO, but reflect different aspects of a common structural organization. Our findings provide a unified real-space picture of MRO in amorphous silicon and suggest that intermediate-range structural order in network glasses emerges from the interplay between local bonding constraints and extended atomic arrangements driven by efficient packing.
ER -