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• W3210624995 endingPage "2107515" @default.
• W3210624995 startingPage "2107515" @default.
• W3210624995 abstract "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." @default.
• W3210624995 created "2021-11-08" @default.
• W3210624995 creator A5047079466 @default.
• W3210624995 creator A5055231928 @default.
• W3210624995 creator A5080822621 @default.
• W3210624995 date "2021-12-10" @default.
• W3210624995 modified "2023-10-06" @default.
• W3210624995 title "Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure" @default.
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