2012 Fiscal Year Final Research Report

Theoretical study on the electronic states and the diffusion control in solid oxides

Research Project

Project/Area Number	22560663
Research Category	Grant-in-Aid for Scientific Research (C)
Allocation Type	Single-year Grants
Section	一般
Research Field	Physical properties of metals
Research Institution	National Institute for Materials Science
Principal Investigator	SASAKI Taizo 独立行政法人物質・材料研究機構, 理論計算科学ユニット, グループリーダー (60343852)
Project Period (FY)	2010 – 2012
Keywords	拡散 / 相変態 / 状態図
Research Abstract	This research project conducted theoretical studies on atomic diffusion of an anion or a cation in the solid oxide, which are important in the battery and passivation film, in terms of the electronic theory (Density Functional Theory). It was found that the Al diffusion in Al2O3 is governed by the dopant, Si or Ti, by obtaining 2-eV energy reduction near those elements. The oxide ion diffusion in the lanthanum silicates was successfully explained by the calculations; excellent agreement between the measured and the calculated diffusion barrier was obtained with the atomistic diffusion mechanism of the oxide ion.

(3 results)