Role of Ion and Electron in Oxygen Permration Ceramics

2015 Fiscal Year Final Research Report

• Project/Area Number: 25709059
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Partial Multi-year Fund
• Research Field: Inorganic materials/Physical properties
• Research Institution: Nagoya Institute of Technology
• Principal Investigator: NAKAYAMA Masanobu 名古屋工業大学, 工学(系)研究科(研究院), 准教授 (10401530)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 酸素透過性セラミックス / 第一原理計算 / 固体イオニクス

Outline of Final Research Achievements

Ion and electron transport properties have been investigated from the viewpoint of atom or lattice scale by computational and experimental techniques. Oxygen vacancy formation energies in perovskite compounds are evaluated by first-principles DFT and thermogravimetry. The results indicate that electron and hole are localized at lattice even at elevated temperatures (>800 K). In addition, we suggest optimization method to design high ionic conduction materials by using genetic algorithm and kinetic Monte Carlo simulation. The trial research results indicate that optimizing arrangement of ion make the conductivity increase by a factor of 10.

Free Research Field

無機固体化学