Abstract
The structural origin of the slow dynamics in glass formation remains to be understood owing to the subtle structural differences between the liquid and glass states. Even from simulations, where the positions of all atoms are deterministic, it is difficult to extract significant structural components for glass formation. In this study, we have extracted significant local atomic structures from a large number of metallic glass models with different cooling rates by utilising a computational persistent homology method combined with linear machine learning techniques. A drastic change in the extended range atomic structure consisting of 3–9 prism-type atomic clusters, rather than a change in individual atomic clusters, was found during the glass formation. The present method would be helpful towards understanding the hierarchical features of the unique static structure of the glass states.
Highlights
The structural origin of the slow dynamics in glass formation remains to be understood owing to the subtle structural differences between the liquid and glass states
A slight structural difference between the glass states simulated by molecular dynamics with faster and slower cooling rates has been observed through a Voronoi polyhedral analysis[12,13] or a bond-orientational order analysis[14]
Typical local structures related to glass formation were extracted from molecular dynamics simulations through the inverse analysis of persistence diagrams using a combination of linear machine learning models, such as principal component analysis (PCA) and linear regression analysis (LRA)[19,20]
Summary
The structural origin of the slow dynamics in glass formation remains to be understood owing to the subtle structural differences between the liquid and glass states. A slight structural difference between the glass states simulated by molecular dynamics with faster and slower cooling rates has been observed through a Voronoi polyhedral analysis[12,13] or a bond-orientational order analysis[14]. We applied the persistent homology technique to the analysis of metallic glass structures prepared at different cooling rates and obtained the persistence diagrams for each model.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
