Student written Research Laboratory Guidebook 2027Nagaoka University of Technology

Japanese
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Computational Materials Science Laboratory

Associate Professor / YAMASHITA Tomoki
  • Materials Design & Informatics
  • Development of Crystal Structure Prediction Tool
  • Self-motivated researches

Associate Professor / YAMASHITA Tomoki
Associate Professor Yamashita is truly dedicated to teaching. They often recommend books and papers that are helpful for our research. In our weekly meetings and seminars, they patiently explain research topics until we fully understand everything.

Research Content

The field of Materials Informatics (MI) has emerged as a powerful tool for accelerating material discovery through the application of information science. By significantly cutting R&D time and expenses, MI has become a focal point of modern materials research. In our lab, we combine MI with high-precision first–principles calculations. We are also actively developing software aimed at predicting stable crystal structures based solely on material composition.

First–principles molecular dynamics simulation of Li2MgCl4

A Day in the Lab

Our laboratory focuses primarily on computer simulations rather than physical experiments involving measuring equipment. This means you can conduct your research anytime and anywhere as long as you have a computer. Since we have no ‘core hours’(mandatory lab time), you are free to set your own schedule. There is no need for beginners to worry, as we all study the fundamentals of materials science and machine learning together in our weekly seminars.

Snapshots from our weekly Seminars

Thesis Subjects

  • (M)Analysis of Li-ion diffusion mechanisms in Li2-2xMg1+xCl4 using molecular dynamics simulations
  • (M)Prediction of oxygen-deficient structures in BaFeO3-x using universal machine learning interatomic potential and ab initio calculation
  • (M)Development of an automated workflow for the crystal structure search tool CrySPY and its application to transition metal oxides
  • (B)Development of an evolutionary crystal structure search method based on structural similarity

The number of
PhD Graduates

0

Major employers of Graduates

  • Sorimachi Giken Co., Ltd.
  • OPT Gate Co., Ltd.
  • Mitsubishi Electric Software Co.
  • Mazda Motor Co.
  • Accenture Japan Ltd.
  • Alps Alpine Co., Ltd.
  • JASM, Inc.
Writer : TAKATSUKA Yu, Electrical, Electronics and Information Engineering
(National Institute of Technology, Tokyo College)