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.
・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 results, 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.