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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2410.09586 |
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| _version_ | 1866909637864849408 |
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| author | Parrish, Kevin Hu, Qingyang Zhu, Qiang |
| author_facet | Parrish, Kevin Hu, Qingyang Zhu, Qiang |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_09586 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | PyLRO: A Python Calculator for Analyzing Long Range Structural Order Parrish, Kevin Hu, Qingyang Zhu, Qiang Materials Science 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. |
| title | PyLRO: A Python Calculator for Analyzing Long Range Structural Order |
| topic | Materials Science |
| url | https://arxiv.org/abs/2410.09586 |