PyLRO: A Python Calculator for Analyzing Long Range Structural Order

Autor:	Parrish, Kevin, Hu, Qingyang, Zhu, Qiang
Rok vydání:	2024
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
Popis:	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. Comment: 8 pages, 5 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2410.09586 Zobrazit plný text záznamu View this record from Arxiv