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

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Decoding short-range order in cation-disordered rocksalt materials using Metropolis non-negative matrix factorisation. / Hua, Xiao; Dean, Thomas; Cussen, Serena A et al.
In: Journal of Physics: Materials, Vol. 6, No. 4, 045007, 01.10.2023.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Hua, X, Dean, T, Cussen, SA & Goodwin, AL 2023, 'Decoding short-range order in cation-disordered rocksalt materials using Metropolis non-negative matrix factorisation', Journal of Physics: Materials, vol. 6, no. 4, 045007. https://doi.org/10.1088/2515-7639/acf5a5

APA

Hua, X., Dean, T., Cussen, S. A., & Goodwin, A. L. (2023). Decoding short-range order in cation-disordered rocksalt materials using Metropolis non-negative matrix factorisation. Journal of Physics: Materials, 6(4), Article 045007. https://doi.org/10.1088/2515-7639/acf5a5

Vancouver

Hua X, Dean T, Cussen SA, Goodwin AL. Decoding short-range order in cation-disordered rocksalt materials using Metropolis non-negative matrix factorisation. Journal of Physics: Materials. 2023 Oct 1;6(4):045007. Epub 2023 Sept 15. doi: 10.1088/2515-7639/acf5a5

Author

Hua, Xiao ; Dean, Thomas ; Cussen, Serena A et al. / Decoding short-range order in cation-disordered rocksalt materials using Metropolis non-negative matrix factorisation. In: Journal of Physics: Materials. 2023 ; Vol. 6, No. 4.

Bibtex

@article{329bac15e0034bf290a2ffb50e8eeb43,
title = "Decoding short-range order in cation-disordered rocksalt materials using Metropolis non-negative matrix factorisation",
abstract = "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.",
keywords = "pair distribution function, disordered rocksalt, Metropolis non-negative matrix factorisation",
author = "Xiao Hua and Thomas Dean and Cussen, {Serena A} and Goodwin, {Andrew L}",
year = "2023",
month = oct,
day = "1",
doi = "10.1088/2515-7639/acf5a5",
language = "English",
volume = "6",
journal = "Journal of Physics: Materials",
issn = "2515-7639",
publisher = "IOP Publishing",
number = "4",

}

RIS

TY - JOUR

T1 - Decoding short-range order in cation-disordered rocksalt materials using Metropolis non-negative matrix factorisation

AU - Hua, Xiao

AU - Dean, Thomas

AU - Cussen, Serena A

AU - Goodwin, Andrew L

PY - 2023/10/1

Y1 - 2023/10/1

N2 - 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.

AB - 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.

KW - pair distribution function

KW - disordered rocksalt

KW - Metropolis non-negative matrix factorisation

U2 - 10.1088/2515-7639/acf5a5

DO - 10.1088/2515-7639/acf5a5

M3 - Journal article

VL - 6

JO - Journal of Physics: Materials

JF - Journal of Physics: Materials

SN - 2515-7639

IS - 4

M1 - 045007

ER -