RESEARCH

Research Clusters

Structure and Dynamics of Materials Using Quantum Beams and Data-Driven Sciences

The aim of this research group is to investigate structure and dynamics of materials using quantum beam facilities in combination with data-driven sciences and computer simulations. Recent developments of quantum beam facilities, such as synchrotron radiation, x-ray free electron laser, and intense neutron sources, lead remarkable progresses in the quality of experimental data. In conjunction with them, new varieties of the data sets appear, such as two-dimensional images etc. and the corresponding data volumes explosively increase. The present task for researchers is how to extract scientifically valuable information from the experimental data of huge size in quantity but of still insufficient in quality. In this research unit, thus, we carry out state-of-art experiments such as scattering and imaging using quantum beam facilities, and analyze the data using, e.g., Inverse problem, Bayesian inference with Metropolis’ algorithm (reverse Monte Carlo modeling) and some others. Furthermore, the data-driven science such as Sparse modeling is a very promising tool for handling the data. To support the experimental results, first principles computer simulations are also indispensable.

Structure and Dynamics of Materials Using Quantum Beams and Data-Driven Sciences

Cluster members

  • Japan
    Coordinator
    Yoichi NAKAJIMA Website
    Associate Professor, Faculty of Advanced Science and Technology,Kumamoto University
    Japan
  • Japan
    Ichiro AKAI Website
    Professor, Institute of Industrial Nanomaterials, Kumamoto University
    Japan
  • France
    Marc DE BOISSIEU Website
    Director, SIMaP, CNRS, Université Grenoble Alpes
    France
  • France
    Matthieu MICOULAUT Website
    Professor, Sorbonne Université
    France
  • UK
    Anita ZEIDLER Website
    Lecturer, Department of Physics, University of Bath
    UK
  • Hungary
    László PUSZTAI Website
    Scientific Advisor, Wigner Research Centre for Physics/ Distinguished Professor, IROAST, Kumamoto University
    Hungary
  • Japan
    Masaru ANIYA Website
    Professor, Faculty of Advanced Science and Technology, Kumamoto University
    Japan
  • Japan
    Masahiro HARA
    Associate Professor, Faculty of Advanced Science and Technology, Kumamoto University
    Japan
  • Japan
    Shinya HOSOKAWA
    Project Professor, Institute of Industrial Nanomaterials, Kumamoto University
    Japan

Achievements

Publications
  • H. Yamada, K. Ohara, S. Hiroi, A. Sakuda, K. Ikeda, T. Ohkubo, K. Nakada, H. Tsukasaki, H. Nakajima, L. Temleitner, L. Pusztai, S. Ariga, A. Matsuo, J. Ding, T. Nakano, T. Kimura, R. Kobayashi, T. Usuki, S. Tahara, K. Amezawa, Y. Tateyama, S. Mori, A. Hayashi, Lithium Ion Transport Environment by Molecular Vibrations in Ion-Conducting Glasses, Energy And Environmental Materials Paper: e12612, 10 p. (2024).
  • Pethes, L. Pusztai, L. Temleitner, Evolution of the hydrogen-bonded network in methanol-water mixtures upon cooling, Journal of Molecular Liquids 386, 122494, 13 (2023).
  • R. Murakami, M. Mizumaki, I. Akai, and H. Shouno, Inverse estimation of parameters for the magnetic domain via dynamics matching using visual-perceptive similarity, STAM: Method 2, 139 (2022).
  • S. Kashiwamura, S. Katakami, R. Yamagami, K. Iwamitsu, H. Kumazoe, K. Nagata, T. Okajima, I. Akai, and M. Okada, Bayesian Spectral Deconvolution of X-Ray Absorption Near Edge Structure Discriminating High- and Low-Energy Domain, Journal of Physical Society of Japan 91, 074009 (2022).
  • N. Bisbrouck, M. Micoulaut, J.-M. Delaye, S. Gin, F. Angeli, Structure-property relationship and chemical durability of magnesium-containing borosilicate glasses: insight from topological constraints, NPJ Materials Degradation 6, 58 (2022).
  • H. Flores-Ruiz and M. Micoulaut, Crucial Role of S8-Rings in Structural, Relaxation, Vibrational and Electronic Properties of Liquid Sulfur close to the lambda Transition, Journal of Chemical Physics 157, 054507 (2022).
  • M. Micoulaut, I Pethes, P. Jovari, L. Pusztai, M. Krbal, T. Wagner, V. Prokop, S. Michalik, K. Ikeda, I. Kaban, Structural Properties of Chalcogenide Glasses and the Isocoordination Rule: Disentangling Effects from Chemistry and Network Topology, Physical Review B 106, 014206 (2022).
  • L. Gammond, R. Mendes Da Silva, A. Zeidler, H. Mohammadi, R. E. Youngman, B. G. Aitken, P. Florian, D. R. Neuville, L. Hennet, H. E. Fischer, A. C. Hannon, C. J. Benmore, and P. S. Salmon, Structure and related properties of amorphous magnesium aluminosilicates, Physical Review Materials. 6, 125603 (2022)
  • H. Mohammadi, R. Mendes Da Silva, A. Zeidler, L. V. D. Gammond, F. Gehlhaar, M. de Oliveira Jr, H. Damasceno, H. Eckert, R. E. Youngman, B. G. Aitken, H. E. Fischer, H. Kohlmann, L. Cormier, C. J. Benmore, and P. S. Salmon, Structure of diopside, enstatite and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR, Journal of Chemical Physics 157, 214503 (2022).
  • I. Bakó, L. Pusztai, and S. Pothoczki, Topological descriptors and Laplace spectra in simple hydrogen bonded systems, Journal of Molecular Liquids 363, 119860 (2022).
  • S. Pothoczki and L. Pusztai, On the Temperature- and Pressure-Dependent Structure of Liquid Phosphorus: A Reverse Monte Carlo Study; Physica Status Solidi (b) 259, 2200082 (2022).
  • A. Smekhova, A. Kuzmin, K. Siemensmeyer, R. Abrudan, U. Reinholz, A. Guilherme Buzanich, M. Schneider, G. Laplanche, and K. V. Yusenko, Inner relaxations in equiatomic single-phase high-entropy cantor alloy, Journal of Alloys and Compounds 920, 165999 (2022).
  • G. Bakradze and A. Kuzmin, Octahedral Tilting in Homologous Perovskite Series CaMoO3-SrMoO3-BaMoO3 Probed by Temperature-Dependent EXAFS Spectroscopy, Materials 15, 7619 (2022).
  • M. Aniya, Correlating the Annealing Temperature Dependence of the Structural Inhomogeneity and the Diffusion in Zr-Ti-Cu-Ni-Be Glassy System, Solid State Phenomena 330, 11 (2022).
  • M. Aniya and M. Ikeda, Network Relaxation and Cooperativity in Ion Conducting Polymers PEO-Li: An Analysis Based on the BSCNF Model, Materials Science Forum 1059, 129 (2022).
  • H. Noda and M. Aniya, Optical Dielectric Constant and Electronegativity Difference in ANB8-N Type Binary Compounds, Key Engineering Materials 927, 167 (2022).
  • M. Ikeda and M. Aniya, An Extended Theory of Vacancy Formation and its Application to Ionic Conduction in the Intrinsic and Extrinsic Regions, Philosophical Magazine 103, 101 (2023).
  • K. Oka, S. Tateno, Y. Kuwayama, K. Hirose, Y. Nakajima, K. Umemoto, N. Tsujino, and S. I. Kawaguchi, A cotunnite-type new high-pressure phase of Fe2S, American Mineralogist 107, 1249 (2022).
  • T. Hasegawa, M. Inui, T. Onimaru, Y. Kajihara, S. Hosokawa, Y. Nakajima, K. Matsuda, T. Takabatake, S. Hiroi, H. Uchiyama, and S. Tsutsui, Phonon dispersion curves in the type-I crystalline and molten clathrate compound Eu8Ga16Ge30, Journal of Physics: Condensed Matter 35, 114002 (2023).
  • S. Hosokawa, J.-F. Bérar, N. Boudet, W.-C. Pilgrim, L. Pusztai, S. Hiroi, S. Kohara, H. Kato, H. E. Fischer, A. Zeidler, Relationship between atomic structure and excellent glass forming ability in Pd42.5Ni7.5Cu30P20metallic glass, Journal of Non-Crystalline Solids 569, 121868 (2022).
  • W-C. Pilgrim, J. R. Stellhorn, B. D. Klee, J. L. Vasco, B. Paulus, A. Zeidler, S. Hosokawa, S. Hayakawa, and S. Dehnen, Structure Determination in a new Class of Amorphous Cluster Compounds with Extreme Nonlinear Optical Properties, Journal of Physical Society of Japan 91, 091004 (2022).
Grants
  • JST CREST, I. Akai
  • JSPS Grant-in-Aid for Scientific Research (C): M. Aniya
  • Anritsu Corporation: M. Hara
  • JSPS Grant-in-Aid for Scientific Research (B): Y. Nakajima
  • JSPS Grant-in-Aid for Transformative Research Areas (A): S. Hosokawa
  • JSPS Grant-in-Aid for Scientific Research (C): S. Hosokawa

Activities

・Professor Pusztai safely visited IROAST in September for discussing with the cluster members in Kumamoto University (See photograph below.).

・By using internet connections, the cluster members discussed each other about scientific projects. As a result, four internationally coauthoring papers in the research cluster were published in journals.
   1. Structural Properties of Chalcogenide Glasses and the Isocoordination Rule: Disentangling Effects from Chemistry and Network Topology
   2. Phonon dispersion curves in the type-I crystalline and molten clathrate compound Eu8Ga16Ge30
   3. Relationship between atomic structure and excellent glass forming ability in Pd42.5Ni7.5Cu30P20metallic glass
   4.  Structure Determination in a new Class of Amorphous Cluster Compounds with Extreme Nonlinear Optical Properties

A new collaboration started with an Italian group, Prof. Di Cicco of University of Camerino on the developments of analytical methods for synchrotron radiation data.We carried out an international symposium at Kumamoto University in September on site, and some of the members visited them in December (See photograph below).

Two young Japanese collaborators promoted to be post-doc researchers in other universities from April 2023.

・Professor Akai organized an educational program on the data science for doctoral students at Kumamoto University, other universities, and industrial company members to educate the Bayesian inference, Sparse modeling, and so on.

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