PyLRO: A Python']Python calculator for analyzing long-range structural order

被引：0

作者：

Parrish, Kevin ^{[1
]}

Hu, Qingyang ^{[2
]}

Zhu, Qiang ^{[3
]}

机构：

[1] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA

[2] Ctr High Pressure Sci & Technol Adv Res, Beijing 100193, Peoples R China

[3] Univ North Carolina Charlotte, Dept Mech Engn & Engn Sci, Charlotte, NC 28223 USA

来源：

JOURNAL OF APPLIED PHYSICS | 2025年 / 137卷 / 02期

基金：

中国国家自然科学基金;

关键词：

MEMORY-GLASS; PHASE-TRANSITIONS; AMORPHIZATION;

D O I：

10.1063/5.0244012

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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 into 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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