2013 Fiscal Year Final Research Report

First principles investigation of high ionic conductivity in ionic crystals

Research Project

Project/Area Number	24656370
Research Category	Grant-in-Aid for Challenging Exploratory Research
Allocation Type	Single-year Grants
Research Field	Physical properties of metals
Research Institution	Kyoto University
Principal Investigator	TANAKA Isao 京都大学, 工学(系)研究科(研究院), 教授 (70183861)
Co-Investigator(Renkei-kenkyūsha)	SEKO Atsuto 京都大学, 大学院工学研究科, 助教 (10452319)
Project Period (FY)	2012-04-01 – 2014-03-31
Keywords	第一原理計算 / 高イオン伝導結晶 / 酸化物固溶体 / 統計熱力学 / 分子動力学法
Research Abstract	We present results of systematic sets of first-principles calculations based on the cluster expansion method, as well as first-principles molecular dynamics (FPMD) simulations carried out to calculate ion conductivities at high temperature, for a diverse range of compositions in Bi2O3 and LISICON compounds. A machine-learning technique is used to combine theoretical and experimental datasets to predict the conductivity of each composition in LISICON. The insights obtained show that an iterative combination of first-principles calculations and focused experiments can greatly accelerate the materials design process by enabling a wide compositional and structural phase space to be examined efficiently.