Analysis on superionic conductors based on occupied site analysis and graph theory

2015 Fiscal Year Final Research Report

• Project/Area Number: 26820319
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Structural/Functional materials
• Research Institution: Osaka City University
• Principal Investigator: Kishida Ippei 大阪市立大学, 大学院工学研究科, 助教 (30419676)
• Project Period (FY): 2014-04-01 – 2016-03-31
• Keywords: イオン伝導機構 / グラフ理論 / 最小エネルギー経路問題 / 高イオン伝導体 / 理論計算

Outline of Final Research Achievements

I established an technique to analyze ionic conduction based on the graph theory in mathematics. The technique enables to analyze arrangement of ions even in a complicated crystal and and to find ionic conduction mechanism automatically by a computer. This contributes to development of solid electrolytes for advanced batteries.
I applied it to actual superionic conductors, and confirmed the usefulness. I presented the results to a domestic society, an international conference, and an academic paper. I exhibited the program code as an open source software.

Free Research Field

計算材料科学