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arXiv · 2410.09586

PyLRO: A Python Calculator for Analyzing Long Range Structural Order

Kevin Parrish·Qingyang Hu·Qiang Zhu
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Abstract

We present PyLRO, an open-source Python calculator designed to detect, quantify, and display long-range order in periodic structures. The program's design methodology, workflow, and approach to order quantification are described and demonstrated using a simple toy model. Additionally, we apply PyLRO to a series of metastable AlPO4 structural intermediates from a prior high-pressure study, demonstrating how to compute and visualize structural order in all directions on a Miller sphere. We further highlight the program's capabilities through a high-throughput analysis of structural patterns in the pressure-induced amorphization of AlPO4, revealing atomistic insights within specific energy regions of massive amorphous structures. These results suggest that PyLRO can be a valuable tool for investigating crystal-amorphous transition in materials research.

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Kevin Parrish, Qingyang Hu, Qiang Zhu. 2024-10-12. PyLRO: A Python Calculator for Analyzing Long Range Structural Order. https://doi.org/10.1063/5.0244012

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