[Masayuki Karasuyama] Machine Learning based Efficient Exploration of Crystal Interface Structures

Research Director

Masayuki Karasuyama

Masayuki Karasuyama

Department of Computer Science, Nagoya Institute of Technology
Assistant Professor

Outline

Interfaces created by the same or different crystals have significant effect on physical properties such as conductivity of batteries. Investigating those interfaces exhaustively by simulations, however, is impossible because there exist infinite number of possible interfaces. This study therefore considers estimating statistical models from limited amount of simulation results, and predicting physical properties for fast and accurate screening of interface materials. We are planing to apply the proposed framework to analyze grain boundaries for solid-state batteries.

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