Projects per year
Abstract
Despite the numerous technological applications of amorphous materials, such as glasses, the understanding of their medium-range order (MRO) structure—and particularly the origin of the first sharp diffraction peak (FSDP) in the structure factor—remains elusive. Here, we use persistent homology, an emergent type of topological data analysis, to understand MRO structure in sodium silicate glasses. To enable this analysis, we introduce a self-consistent categorization of rings with rigorous geometrical definitions of the structural entities. Furthermore, we enable quantitative comparison of the persistence diagrams by computing the cumulative sum of all points weighted by their lifetime. On the basis of these analysis methods, we show that the approach can be used to deconvolute the contributions of various MRO features to the FSDP. More generally, the developed methodology can be applied to analyze and categorize molecular dynamics data and understand MRO structure in any class of amorphous solids.
Original language | English |
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Article number | eabc2320 |
Journal | Science Advances |
Volume | 6 |
Issue number | 37 |
Number of pages | 8 |
ISSN | 2375-2548 |
DOIs | |
Publication status | Published - 9 Sept 2020 |
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Dive into the research topics of 'Revealing hidden medium-range order in amorphous materials using topological data analysis'. Together they form a unique fingerprint.Projects
- 1 Finished
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Fundamentals of Thermal Properties of Oxide Glasses
Smedskjær, M. M., Sørensen, S. S. & Johra, H.
01/09/2018 → 31/08/2022
Project: Research
Press/Media
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Topological data analysis reveals hidden medium-range order in glass
01/11/2020
1 item of Media coverage
Press/Media: Press / Media
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Nye veje til at finde skjulte strukturer i store datasæt
Lisbeth Fajstrup & Morten Mattrup Smedskjær
09/10/2020
2 items of Media coverage
Press/Media: Press / Media
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Matematisk metode giver ny viden om atomare strukturer i glas
Christophe Biscio, Lisbeth Fajstrup, Søren Strandskov Sørensen & Morten Mattrup Smedskjær
21/09/2020
1 item of Media coverage
Press/Media: Press / Media