scholarly journals Revealing hidden medium-range order in amorphous materials using topological data analysis

2020 ◽  
Vol 6 (37) ◽  
pp. eabc2320
Author(s):  
Søren S. Sørensen ◽  
Christophe A. N. Biscio ◽  
Mathieu Bauchy ◽  
Lisbeth Fajstrup ◽  
Morten M. Smedskjaer
Keyword(s):  
Data Analysis ◽  
Amorphous Materials ◽  
Persistent Homology ◽  
Amorphous Solids ◽  
Range Order ◽  
Silicate Glasses ◽  
Topological Data Analysis ◽  
Medium Range Order ◽  
Medium Range ◽  
Topological Data

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.

scholarly journals Classification of apatite structures via topological data analysis: a framework for a ‘Materials Barcode’ representation of structure maps

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Scott Broderick ◽  
Ruhil Dongol ◽  
Tianmu Zhang ◽  
Krishna Rajan
Keyword(s):  
Machine Learning ◽  
Data Analysis ◽  
Crystal Chemistry ◽  
Persistent Homology ◽  
Hierarchical Classification ◽  
Topological Data Analysis ◽  
Learning Tool ◽  
Coordination Polyhedra ◽  
Machine Learning Tool ◽  
Topological Data

AbstractThis paper introduces the use of topological data analysis (TDA) as an unsupervised machine learning tool to uncover classification criteria in complex inorganic crystal chemistries. Using the apatite chemistry as a template, we track through the use of persistent homology the topological connectivity of input crystal chemistry descriptors on defining similarity between different stoichiometries of apatites. It is shown that TDA automatically identifies a hierarchical classification scheme within apatites based on the commonality of the number of discrete coordination polyhedra that constitute the structural building units common among the compounds. This information is presented in the form of a visualization scheme of a barcode of homology classifications, where the persistence of similarity between compounds is tracked. Unlike traditional perspectives of structure maps, this new “Materials Barcode” schema serves as an automated exploratory machine learning tool that can uncover structural associations from crystal chemistry databases, as well as to achieve a more nuanced insight into what defines similarity among homologous compounds.

scholarly journals Topological data analysis for true step detection in periodic piecewise constant signals

2018 ◽  
Vol 474 (2218) ◽  
pp. 20180027 ◽  
Author(s):  
Firas A. Khasawneh ◽  
Elizabeth Munch
Keyword(s):  
Data Analysis ◽  
Persistent Homology ◽  
Topological Data Analysis ◽  
Future Research ◽  
Accurate Identification ◽  
Piecewise Constant ◽  
Higher Dimensional ◽  
Powerful Approach ◽  
Hadamard Transforms ◽  
Topological Data

This paper introduces a simple yet powerful approach based on topological data analysis for detecting true steps in a periodic, piecewise constant (PWC) signal. The signal is a two-state square wave with randomly varying in-between-pulse spacing, subject to spurious steps at the rising or falling edges which we call digital ringing. We use persistent homology to derive mathematical guarantees for the resulting change detection which enables accurate identification and counting of the true pulses. The approach is tested using both synthetic and experimental data obtained using an engine lathe instrumented with a laser tachometer. The described algorithm enables accurate and automatic calculations of the spindle speed without any choice of parameters. The results are compared with the frequency and sequency methods of the Fourier and Walsh–Hadamard transforms, respectively. Both our approach and the Fourier analysis yield comparable results for pulses with regular spacing and digital ringing while the latter causes large errors using the Walsh–Hadamard method. Further, the described approach significantly outperforms the frequency/sequency analyses when the spacing between the peaks is varied. We discuss generalizing the approach to higher dimensional PWC signals, although using this extension remains an interesting question for future research.

scholarly journals Topological Data Analysis as a Morphometric Method: Using Persistent Homology to Demarcate a Leaf Morphospace

2018 ◽  
Vol 9 ◽  
Author(s):  
Mao Li ◽  
Hong An ◽  
Ruthie Angelovici ◽  
Clement Bagaza ◽  
Albert Batushansky ◽  
...  
Keyword(s):  
Data Analysis ◽  
Persistent Homology ◽  
Topological Data Analysis ◽  
Morphometric Method ◽  
Topological Data

Heredity of medium-range order structure from melts to amorphous solids

2012 ◽  
Vol 112 (8) ◽  
pp. 083524 ◽  
Author(s):  
Y. W. Bai ◽  
X. F. Bian ◽  
X. Q. Lv ◽  
S. P. Pan ◽  
J. Y. Qin ◽  
...  
Keyword(s):  
Amorphous Solids ◽  
Range Order ◽  
Order Structure ◽  
Medium Range Order ◽  
Medium Range
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