[18a-A21-1~11] 23.1 Joint Session N "Informatics"

10:15 AM - 10:30 AM JST(1:15 AM - 1:30 AM UTC)

[18a-A21-6] Global mapping of thermoelectric material properties using crystal graph

〇Yusuke Hashimoto¹, Xue Jia², Hao Li², Takaaki Tomai¹ (1.FRIS Tohoku Univ., 2.AIMR Tohoku Univ.)

Keywords:

Materials informatics,Thermoelectric materials,Crystal graph

Crystal graphs, which represent atoms as vertices and atomic interactions as edges, can be applied to structural data provided by first-principles calculations and other methods to achieve efficient extraction of material property features. On the other hand, experimental data on material properties often lack information on atomic structure, making it difficult to apply crystal graphs. In this presentation, an intuitive and comprehensive material exploration method combining calculations and experiments will be reported, combining material maps with predicted values of thermoelectric material property models based on experimental data.