Medium-range structural order in amorphous arsenic
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866915475159515136 |
|---|---|
| author | Liu, Yuanbin Zhou, Yuxing Ademuwagun, Richard Walterbos, Luc George, Janine Elliott, Stephen R. Deringer, Volker L. |
| author_facet | Liu, Yuanbin Zhou, Yuxing Ademuwagun, Richard Walterbos, Luc George, Janine Elliott, Stephen R. Deringer, Volker L. |
| contents | Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned potentials derived using automated workflows. Our simulations accurately reproduce the experimental structure factor of a-As, especially the first sharp diffraction peak (FSDP), which is a signature of MRO. We compare and contrast the structure of a-As with that of its lighter homologue, red amorphous phosphorus (a-P), identifying the dihedral-angle distribution as a key factor differentiating the MRO in both. The pressure-dependent structural behaviors of a-As and a-P differ as well, which we link to the interplay of ring topology and structural entropy. We finally show that the origin of the FSDP is closely correlated with the size and spatial distribution of voids in the amorphous networks. Our work provides fundamental insights into MRO in an amorphous elemental system, and more widely it illustrates the usefulness of automation for machine-learning-driven atomistic simulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_02484 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Medium-range structural order in amorphous arsenic Liu, Yuanbin Zhou, Yuxing Ademuwagun, Richard Walterbos, Luc George, Janine Elliott, Stephen R. Deringer, Volker L. Materials Science Chemical Physics Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned potentials derived using automated workflows. Our simulations accurately reproduce the experimental structure factor of a-As, especially the first sharp diffraction peak (FSDP), which is a signature of MRO. We compare and contrast the structure of a-As with that of its lighter homologue, red amorphous phosphorus (a-P), identifying the dihedral-angle distribution as a key factor differentiating the MRO in both. The pressure-dependent structural behaviors of a-As and a-P differ as well, which we link to the interplay of ring topology and structural entropy. We finally show that the origin of the FSDP is closely correlated with the size and spatial distribution of voids in the amorphous networks. Our work provides fundamental insights into MRO in an amorphous elemental system, and more widely it illustrates the usefulness of automation for machine-learning-driven atomistic simulations. |
| title | Medium-range structural order in amorphous arsenic |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2509.02484 |