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Fukushima Group

member
Project Associate Professor FUKUSHIMA, Tetsuya

Research Subjects

  • Construction of magnetic materials database by automatic high-throughput calculations
  • Exploration of new functional materials by data-driven materials design
  • Computational materials design
  • Electronic structure and magnetism in substitutional and structural disordered nano-materials

We construct large-scale magnetic materials databases by an original high-throughput calculation tool, and develop data-driven materials design (materials informatics) which is a fusion of data science and material science to explore new functional materials realizing next-generation electronics to replace the present Si-CMOS technology. Materials design is an inverse problem of general simulation and is actually very difficult task. Due to the developments of computer performances and numerical algorithms, nowadays one can not only analyze physical properties in real systems but also design hypothetical systems with novel functionalities, based on quantum mechanical electronic structure calculations. However, it is almost impossible to perform systematic exploration in an infinitely wide range of material space. In order to overcome such problem, we need to perform materials exploration by materials informatics which can extract useful knowledges quickly from large-scale material database. Our main purpose is to efficiently solve the inverse problem from “functionality” to “material” by the data-driven material design method.

Computational materials design engine (CMD®), which consists of “quantum simulation”, “deduction of physical mechanism”, and “guess of hypothetical materials”.
Automatic high throughput screening of quaternary magnetic high entropy alloys by AkaiKKR code.

Publications and Research Highlights