HOME > Profile > YUSA, Hitoshi
- Address
- 305-0044 1-1 Namiki Tsukuba Ibaraki JAPAN [Access]
Research
- Keywords
ナノチューブ・ナノダイヤモンド・多結晶体
PublicationsNIMS affiliated publications since 2004.
Published patent applications
Society memberships
日本結晶学会, 日本高圧力学会, 日本金属学会
Research Center for Materials Nanoarchitectonics (MANA)
Title
Collaborative Structural Exploration: Combining Synchrotron Radiation-Based Ultra-High-Pressure Experiments and Computational Science
Keywords
Synchrotron radiation, ultra-high pressure, structural exploration, diamond anvil cell, first-principles calculations
Overview
Using a diamond anvil cell, we can conduct material discovery across a vast pressure-temperature space of up to 300 GPa and 5,000 K. While this approach enables us to handle a wide range of crystal structures and compositions, collaborating with computational data science, specifically informatics, is crucial to identifying target materials in the shortest possible time. In recent years, proposals for materials with high-performance physical properties have often been driven by data science. We utilize data science-based screening for not only crystal structures, but also interface and defect control. Furthermore, we are improving our high-pressure core technologies by taking a holistic, high-throughput approach, and we are striving to enhance research efficiency through the synergy of experimental data accumulation and computational and data science.
Novelty and originality
● Accurate extraction of target structures in a vast synthesis environment under ultra-high pressure and high temperature
is possible.
● Collaborative Research Combining First-Principles Calculations and Data Science Enables Efficient Structure Discovery.
● Development of a High-Pressure Diffractometer for Structural Refinement and High-Throughput Analysis Using Advanced Synchrotron Radiation Technology.
● Establishing New Structure-Function Correlations Based on Accumulated Experimental Data and Verifying Structural Stability Through Feedback to Computational Science.
Details
Experimental verification can be conducted over an extremely wide range of temperatures and pressures for structures and compounds that are predicted by theoretical calculations to have high-performance physical properties. The laser-heated diamond anvil cell is the most suitable tool for this purpose. Even with an extremely small sample volume, the structure under high pressure can be elucidated using a high-intensity X-ray source from the SPring-8 synchrotron. We are continuously developing the necessary technologies for this purpose. High-pressure experiments often reveal structures that are not predicted by calculations. In such cases, we reexamine the stability of these structures through theoretical calculations. This approach has led to the discovery of new structures for yttrium nitride and scandium oxides (see the paper cover on the right in the figure). As computational science advances, this approach to material discovery is expected to play a significant role in identifying various functional materials.
Summary
● Proposing Candidate Materials for Ultra-Hard Cutting Tools Through the Investigation of High-Density Structures and the Correlation Between Hardness and Structure.
●Search for phosphor materials by incorporating luminescent elements into structures with diverse coordination geometries and crystal sites.
● A systematic search for metastable, asymmetric crystal structures formed through the relaxation of high-pressure structures.
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この機能は所内限定です。