Understanding diffraction patterns of glassy, liquid and amorphous materials via persistent homology analyses

• ONODERA Yohei

  Institute for Integrated Radiation and Nuclear Science, Kyoto University Center for Materials Research by Information Integration (CMI²), Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)

• KOHARA Shinji

  Center for Materials Research by Information Integration (CMI²), Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS) Research Center for Advanced Measurement and Characterization, National Institute for Materials Science (NIMS) Synchrotron X-ray Station at SPring-8, Research Network and Facility Services Division, National Institute for Materials Science Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute PRESTO, Japan Science and Technology Agency

• TAHARA Shuta

  Center for Materials Research by Information Integration (CMI²), Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS) Faculty of Science, University of the Ryukyus

• MASUNO Atsunobu

  Center for Materials Research by Information Integration (CMI²), Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS) Graduate School of Science and Technology, Hirosaki University

• INOUE Hiroyuki

  Institute of Industrial Science, The University of Tokyo

• SHIGA Motoki

  PRESTO, Japan Science and Technology Agency Department of Electrical, Electronic and Computer Engineering, Faculty of Engineering, Gifu University

• HIRATA Akihiko

  Department of Materials Science, Waseda University Kagami Memorial Research Institute for Materials Science and Technology, Waseda University Mathematics for Advanced Materials-OIL, AIST WPI Advanced Institute for Materials Research, Tohoku University

• TSUCHIYA Koichi

  Design and Producing Field, Corrosion Resistant Alloy Group, Research Center for Structural Materials, NIMS

• HIRAOKA Yasuaki

  Center for Materials Research by Information Integration (CMI²), Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS) WPI Advanced Institute for Materials Research, Tohoku University Kyoto University Institute for Advanced Study, Kyoto University Center for Advanced Intelligence Project, RIKEN

• OBAYASHI Ippei

  Center for Advanced Intelligence Project, RIKEN

• OHARA Koji

  Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute

• MIZUNO Akitoshi

  National Institute of Technology, Hakodate College

• SAKATA Osami

  Research Center for Advanced Measurement and Characterization, National Institute for Materials Science (NIMS) Synchrotron X-ray Station at SPring-8, Research Network and Facility Services Division, National Institute for Materials Science

Bibliographic Information

Other Title

• Understanding diffraction patterns of glassy, liquid and amorphous materials via persistent homology analyzes

Abstract

The structure of glassy, liquid, and amorphous materials is still not well understood, due to the insufficient structural information from diffraction data. In this article, attempts are made to understand the origin of diffraction peaks, particularly of the first sharp diffraction peak (FSDP, Q₁), the principal peak (PP, Q₂), and the third peak (Q₃), observed in the measured diffraction patterns of disordered materials whose structure contains tetrahedral motifs. It is confirmed that the FSDP (Q₁) is not a signature of the formation of a network, because an FSDP is observed in tetrahedral molecular liquids. It is found that the PP (Q₂) reflects orientational correlations of tetrahedra. Q₃, that can be observed in all disordered materials, even in common liquid metals, stems from simple pair correlations. Moreover, information on the topology of disordered materials was revealed by utilizing persistent homology analyses. The persistence diagram of silica (SiO₂) glass suggests that the shape of rings in the glass is similar not only to those in the crystalline phase with comparable density (α-cristobalite), but also to rings present in crystalline phases with higher density (α-quartz and coesite); this is thought to be the signature of disorder. Furthermore, we have succeeded in revealing the differences, in terms of persistent homology, between tetrahedral networks and tetrahedral molecular liquids, and the difference/similarity between liquid and amorphous (glassy) states. Our series of analyses demonstrated that a combination of diffraction data and persistent homology analyses is a useful tool for allowing us to uncover structural features hidden in halo pattern of disordered materials.

Journal

• Journal of the Ceramic Society of Japan

  Journal of the Ceramic Society of Japan 127 (12), 853-863, 2019-12-01

  The Ceramic Society of Japan

Keywords

• Glass, Liquid
• Amorphous materials
• Structure
• X-ray diffraction
• Neutron diffraction
• Topology
• Persistent homology

Details

• CRID: 1390001277399601664
• NII Article ID: 130007755063
• DOI: 10.2109/jcersj2.19143
• ISSN: 13486535
• ISSN: 18820743
• HANDLE: 2433/251043
• Web Site: https://www.jstage.jst.go.jp/article/jcersj2/127/12/127_19143/_pdf
• Text Lang: en
• Data Source:
  • JaLC
  • IRDB
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed