|SPring-8 Users Community (SPRUC)
Basic and applied sciences for disordered functional materials
Research Area:Fundamental Characterization, Applied Materials
Beamline:BL04B2, BL08W, BL15XU, BL13XU, BL01B1, BL37XU, BL12XU, BL35XU, BL43LXU
Overview of Research Group, Goals and Purposes:
The main activity of this research group is basic and applied studies on functional "disordered" systems, including glassy, liquid, and amorphous substances, and crystalline materials which exhibit local disorder. In order to reveal the atomic structure of these materials, pairwise correlations have been widely used as basic descriptors: this is because disoreded materials do not possess translational symmetry that can easily be understood by crystallographic methods. Diffraction is a very powerful tool for probing atomic correlation in disordered materials; however, they need dedicated instruments and data analysis procedures. The mission of our user group is to provide a platform for studying disordered materials and support a wide range of research, from basic to applied sciences, for all kinds of uses of SPring-8/SACLA.
As mentioned above, pair distribution function (PDF) analysis is our typical technique for understanding the static structure, from the atomic to nanometer scale. To understand the relationship between physicochemical properties and functions of disordered functional materials at the atomic and electronic levels, the aid from computer modelling techniques like reverse Monte Carlo (RMC), molecular dynamics (MD) simulation, and density functional (DFT) theory, is indispensable. These computational methods are to be combined with a range of quantum beam techniques such as x-ray diffraction, anomalous x-ray scattering, small-angle x-ray scattering, and XAFS, together with neutron and electron diffraction.
Moreover, the origin of diffraction peaks and atomic correlations beyond the first correlation distance are crucial. To this end, we employ analyses of topology supported by data science, like machine learning and artificial intelligence, and advanced mathematics. These pieces of information can provide us with essential information for designing novel functional disordered materials.
Further, experimental methods that can provide information on the dynamics of atoms are also important to understand physicochemical properties of disordered materials. By investigating the motion of atoms at the time range from sub-picoseconds to several hundred nanoseconds, using inelastic x-ray scattering and γ-ray quasi-elastic scattering, we can extract important information that cannot be understood only by the static (i.e., ‘snapshot’-like) structure.
We will hold a research meeting at least once a year to share information on brand new achievements, and also to gather the user‘s opinions. In addition, we will hold hands-on tutorials to provide information on experimental and data analysis techniques for the use of BL04B2/08W/13XU beamlines for new users, including those involved in industrial companies.
Another important mission of our user group is to propose a versatile instrrument for a new beamline in the next upgrading plan of SPring-8, which can cover not only disordered materials, crystalline materials, and soft matter. Indeed, we do need a beamline that may enable us to switch among the above-mentioned multiple experimental methods for the measurement of static structures on the same beamline. We will propose specifications and develop novel experimental techniques, and build a database of disordered materials. By a combination of static and dynamic measurements at SPring-8/SACLA, we will strongly conduct a new science direction concerning disordered materials, and form stronger community of this research field.
This research group is formed in the 5th term (2020-2022) by consolidation of two research groups in the 4th term: "Advanced Sciences for Disordered Materials Research Group" and "Nano-scale Atomic-correlation in Functional Materials Research Group".