[Kazutoshi Inoue] Revealing the fundamental principle and establishing a structural index for stable crystalline interfaces via discrete geometry and topology

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Kazutoshi Inoue

Japan Science and Technology Agency
PRESTO Researcher

Outline

Functional materials are often used in a polycrystalline form, and their properties are deeply related to the structure and arrangement of crystalline defects. The purpose of the study is to reveal the fundamental principle of stable atomic structures in crystalline interfaces such as grain boundaries, and associated physical/chemical phenomena by excavating the hidden mathematical structure behind them. Pure mathematical approaches based on discrete geometry and topological data analysis will be integrated with the atomic-resolution scanning transmission electron microscopy and the first-principles density-functional theory calculations in order to establish a general geometrical theory for describing grain-boundary atomic structures beyond existing theories as well as a novel classifying index for each atomic structure to predict properties of polycrystalline materials systematically.

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