利用Metropolis非负矩阵分解法解码阳离子无序岩盐材料中的短程有序

IF 2.9 4区物理与天体物理 Q2 OPTICS

Journal of Nonlinear Optical Physics & Materials Pub Date : 2023-08-31 DOI:10.1088/2515-7639/acf5a5

Xiao Hua, Thomas S. Dean, S. Cussen, A. Goodwin

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引用次数: 0

摘要

我们提出了一种获取无序岩盐(DRX)材料中阳离子短程有序(SRO)的方法，方法是根据一组基本PDF分解它们的对分布函数(PDF)模式，这些PDF模式是通过Metropolis非负矩阵分解分析预先确定的。这些基础pdf以结构建模为基础，指出了特定的SRO类型，随后可以识别和量化它们在DRX结构中的存在。快速识别SRO的演变解决了分析和理解DRX材料高能量密度特性的关键瓶颈。

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Decoding short-range order in cation-disordered rocksalt materials using Metropolis non-negative matrix factorisation

We present a methodology for accessing the cation short-range ordering (SRO) in disordered rocksalt (DRX) materials by decomposing their pair distribution function (PDF) pattern in terms of a set of basis PDFs, pre-determined via Metropolis non-negative matrix factorisation analysis. These basis PDFs, underpinned by structure modelling, point to specific SRO types that subsequently enable identification and quantification of their presence in the DRX structure. Rapid identification of the evolution of SRO addresses a key bottleneck in the analysis and understanding of high energy density characteristics of DRX materials.

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来源期刊

Journal of Nonlinear Optical Physics & Materials 物理-光学

CiteScore

3.00

自引率

48.10%

发文量

审稿时长

3 months

期刊介绍： This journal is devoted to the rapidly advancing research and development in the field of nonlinear interactions of light with matter. Topics of interest include, but are not limited to, nonlinear optical materials, metamaterials and plasmonics, nano-photonic structures, stimulated scatterings, harmonic generations, wave mixing, real time holography, guided waves and solitons, bistabilities, instabilities and nonlinear dynamics, and their applications in laser and coherent lightwave amplification, guiding, switching, modulation, communication and information processing. Original papers, comprehensive reviews and rapid communications reporting original theories and observations are sought for in these and related areas. This journal will also publish proceedings of important international meetings and workshops. It is intended for graduate students, scientists and researchers in academic, industrial and government research institutions.