Ichiro Inoue

Damage-free X-ray measurment using attosecond X-ray laser pulses

Grant No.：JPMJPR24J1

Researcher

Ichiro Inoue

Outline

In material characterization using X-ray beams, radiation damage has been a limiting factor in the accuracy of results and the range of applicable targets. This research aims to achieve damage-free X-ray measurements using attosecond X-ray pulses by completing the measurement before the onset of X-ray-induced structural and electronic damage. Through the development of unique focusing optics compatible with attosecond X-ray pulses and temporal diagnostic tools based on machine learning techniques, this study seeks to demonstrate protein nanocrystal structure analysis and X-ray nonlinear spectroscopy.

Emiko Kazuma

Development of an analytical platform for surface reactions from atomic to macroscale

Grant No.：JPMJPR24J2

Researcher

Emiko Kazuma

Outline

In this project, an analytical platform for surface reactions will be developed by seamlessly combining surface analysis at the atomic/molecular scale with macroscale surface analysis. This enables the comprehensive data sets measured on the same sample to be obtained. Surface reactions will be investigated and analyzed based on various data including atomic-level structure of active sites, electronic structures, local reactivities of adsorbed molecules, and macroscopic reactivity. All obtained data using this analytical platform will be provided for parameters for the theoretical models, leading to the contribution to materials informatics in catalysis.

Tomoya Kawaguchi

Multidimensional information analyses using coherent diffraction imaging

Grant No.：JPMJPR24J3

Researcher

Tomoya Kawaguchi

Outline

We will advance the Bragg coherent diffraction imaging technique to obtain multidimensional information inside crystalline materials, including strain field, defects, crystal structure, electronic state distribution, and their time evolution, in addition to three-dimensional morphological information, with a spatial resolution of approximately single nm using next-generation synchrotron X-rays sources. Furthermore, by using informatics technology, we will establish the foundation of the analysis technology to clarify features and descriptors that govern the material’s properties while maintaining the multidimensionality of the obtained information.

Naoyuki Kawamoto

Development of in-situ nanoscale stereoscopic thermal transport meausurements

Grant No.：JPMJPR24J4

Researcher

Naoyuki Kawamoto

Outline

From the perspective of energy conservation and renewable energy, there is a growing need to understand three-dimensional, microscopic thermal transport phenomena in practical materials and devices. To address this, we are developing an in-situ nanoscale stereoscopic thermal transport method using dual-point temperature measurements for three-dimensional thermal transport evaluation within a transmission electron microscope (TEM). Additionally, I will focus on the development of a new method that investigates the relationship between local stress and heat at interfaces and particle junctions.

Kiyou Shibata

Statistical modeling of electronic spectroscopy measurements based on computational data

Grant No.：JPMJPR24J5

Researcher

Kiyou Shibata

Outline

Spectroscopic data related to electronic states contain rich information. However, due to the complexity of the principles underlying spectrum formation, a quantitative analysis method for practical measurements, which include multiple components and noise, has not been established. This project aims to develop a method for quantitatively identifying and separating spectral components and extracting physical and structural information by combining machine learning models trained on electronic spectroscopy measurement data obtained from first-principles calculations and statistical modeling.

Shion Takeno

Development of data-driven experimental design method with various information sources

Grant No.：JPMJPR24J6

Researcher

Shion Takeno

Outline

Bayesian optimization has attracted attention as an efficient data-driven experimental design method using machine learning models. However, existing Bayesian optimization methods can only be applied when obtaining real-valued experimental results from a single experiment or measurement. Therefore, this study aims to develop a more practical data-driven experimental design method that can take into account various information sources, such as simulations of different accuracies, multiple experimental processes, and prior knowledge of experts.

Satoko Toyama

Development and application of in-situ electromagnetic field observation

Grant No.：JPMJPR24J7

Researcher

Satoko Toyama

Outline

The dynamics of local electromagnetic fields at the sub-nanometer scale at crystal interfaces play a critical role in advanced materials, such as electronic devices, spintronic devices, batteries, catalyst, and more. This research aims to develop a novel method by advancing scanning transmission electron microscopy to directly observe the external field response of local electromagnetic fields with ultra-high spatial resolution. By applying this technique to various materials, we will correlate local electromagnetic fields with interfacial atomic structures, aiming to achieve a fundamental understanding of the mechanisms underlying material functionalities.

Kazuaki Toyoura

Development of innovative techniques for theoretically analyzing atomic and ionic dynamics

Grant No.：JPMJPR24J8

Researcher

Kazuaki Toyoura

Outline

First-principles analysis of atomic and ionic dynamics in solids is a powerful tool to obtain the atomic-scale picture. However, conventional techniques have challenges in the compatibility between accuracy and efficiency, which requires technological innovation to realize theoretical calculation-driven materials exploration. In the present study, I aim to develop a theoretical approach for analyzing atomic and ionic dynamics with high accuracy, efficiency, and versatility, which enables efficient exploration of novel materials with high ionic conductivity.

Kosuke Nakano

Development and applications of methods to compute atomic forces based on diffusion Monte Carlo framework

Grant No.：JPMJPR24J9

Researcher

Kosuke Nakano

Outline

Ab initio quantum Monte Carlo (QMC) methods are attracting attention as the next generation of electronic structure calculation methods. A frontier of QMC from a methodological viewpoint is to go beyond the currently established total energy calculations, for example, to establish a method to compute atomic forces. In this project, I will develop a method to calculate atomic forces and pressures acting on atoms based on the diffusion quantum Monte Carlo framework and promote its application in materials science.

Asuka Nakamura

Data-driven modeling of nonequlibrium dynamics by femtosecond electron microscopy

Grant No.：JPMJPR24JA

Researcher

Asuka Nakamura

Outline

Photo-induced nonequilibrium states of solids host a wealth of novel properties and functionalities not found in equilibrium states. This study aims to develop a femtosecond electron microscope capable of measuring photoinduced dynamics in materials with fs × nm spatiotemporal resolution. This technique enables a quantitative analysis of the spatiotemporal evolution of nonequilibrium crystal structures. Additionally, by applying data-driven modeling techniques to the experimental results, the study uncovers the equations of motion governing atomic behavior and advances the fundamental understanding of nonequilibrium physics.