Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure,Advanced Materials

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Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure
Advanced Materials ( IF 27.4 ) Pub Date : 2021-11-03 , DOI: 10.1002/adma.202107515
Yuxing Zhou ₁ , William Kirkpatrick ₁ , Volker L Deringer ₁

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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.

中文翻译：

无定形磷中的簇状碎片及其在压力下的演化

无定形磷 (aP) 长期以来因其复杂的原子结构而引起人们的兴趣，并且最近作为电池的负极材料。然而，在原子水平上准确描述和理解 aP 仍然是一个挑战。在这里，研究表明，通过基于机器学习 (ML) 的磷原子间势能进行大规模分子动力学模拟，可以对 aP 的原子结构以及这种结构在压力下如何变化提供新的见解。如此获得的结构模型包含丰富的五元环，以及更复杂的七原子和八原子簇。压缩和减压期间模拟的第一个尖锐衍射峰的变化表明中程阶的恢复存在滞后。对簇碎片、大环的分析，和空隙表明中等压力（高达约 5 GPa）不会破坏簇的连通性，但较高的压力会破坏。这项工作为进一步研究 aP 的结构和性质提供了一个起点，更普遍地，它举例说明了 ML 驱动的建模如何加速对无序功能材料的理解。

更新日期：2021-11-03

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