Cluster fragments in amorphous phosphorus and their evolution under pressure

Journal article

Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a challenge. Here, it is shown that large-scale molecular-dynamics simulations, enabled by a machine-learning (ML)-based interatomic potential for phosphorus, can give new insights into the atomic structure of a-P and how this structure changes under pressure. The structural model so obtained contains abundant five-membered rings, as well as more complex seven- and eight-atom clusters. Changes in the simulated first sharp diffraction peak during compression and decompression indicate a hysteresis in the recovery of medium-range order. An analysis of cluster fragments, large rings, and voids suggests that moderate pressure (up to about 5 GPa) does not break the connectivity of clusters, but higher pressure does. The work provides a starting point for further computational studies of the structure and properties of a-P, and more generally it exemplifies how ML-driven modeling can accelerate the understanding of disordered functional materials.

Authors: Zhou, Y; Kirkpatrick, W; Deringer, VL

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Wiley
• Journal: Advanced Materials
• Volume: 34
• Issue: 5
• Article number: 2107515
• Publication date: 2021-12-10
• Acceptance date: 2021-11-03
• DOI: 10.1002/adma.202107515
• EISSN: 1521-4095
• ISSN: 0935-9648
• Pmid: 34734441
• Language: English
• Keywords: FFR; molecular dynamics; machine learning; amorphous solids; materials modeling