Award Date

August 2025

Degree Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

Department

Physics and Astronomy

First Committee Member

George Rhee

Second Committee Member

Yan Zhou

Third Committee Member

Bernard Zygelman

Fourth Committee Member

Sajjad Ahmad

Number of Pages

89

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 thoroughly described and demonstrated using a simple toy model. Great care is considered in the detailing of the calculation logic, as is standard in the development of computational methods. 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. The relevant theoretical background and details regarding the state of the community consensus around the problems this novel method is attempting to solve are also provided within this dissertation. Finally, to streamline the ease of use of this program, various coding examples are provided throughout to demonstrate its use cases and functional syntax.

Disciplines

Condensed Matter Physics | Other Physics | Physics

File Format

pdf

Degree Grantor

University of Nevada, Las Vegas

Language

English

Rights

IN COPYRIGHT. For more information about this rights statement, please visit http://rightsstatements.org/vocab/InC/1.0/

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