Lattice defect informatics

1.1 Data Processing Infrastructure (Cloud, Large-Scale Data Processing Systems, Machine Learning Frameworks, Databases, Data Structure)
2.1 Material (Material Informatics, Remote Experiment, Laboratory Automation, etc.)
2.2 Manufacturing Science and Engineering (Data-Driven Simulation, Structural Analysis, Fluid Analysis, Skills Transfer, Connected Industry)
2.3 Enviroment and Energy (Energy System, Renewable Energy, Ecosystem, Material Cycle, Life Cycle)

Teruyasu Mizoguchi

Institute of Industrial Science

Professor

Materials contain several lattice defects, such as interface and surface, which play a crucial role in determining material properties. The structural analysis of the lattice defects is time-consuming due to their complex structure. In this study, we used machine learning to develop powerful methods for the fast and accurate determination of the structure and properties of lattice defects.

Interface structure determination using virtual screening
Teruyasu Mizoguchi

Efficient interface structure searching using Bayesian optimization
Teruyasu Mizoguchi

Research collaborators

・Graduate School of Frontier Sciences, UTokyo
・National Institute of Advanced Industrial Science and Technology (AIST)
・National Institute for Materials Science (NIMS)

Related publications

"Prediction of interface and vacancy segregation energies at silver interfaces without determining interface structures"
R. Otani, S. Kiyohara, K. Shibata and T. Mizoguchi
Applied Physics Express, 13 (2020) 065504-1-6.

"Searching the stable segregation configuration at the grain boundary by a Monte Carlo tree search"
S. Kiyohara and T. Mizoguchi
J. Chem. Phys., 148 (2018) 241741-1-6.

"Prediction of interface structures and energies via virtual screening"
S. Kiyohara, H. Oda, T. Miyata, and T. Mizoguchi
Science Adv., 2 (2016) e1600746-1-7. DOI:10.1126/sciadv.1600746

"Acceleration of stable interface structure searching using a kriging approach"
S. Kiyohara, H. Oda, K. Tsuda, and T. Mizoguchi
Jpn. J. Appl. Phys., 55 (2016) 045502-1-4.