Theoretical study on the electronic states and the diffusion control in solid oxides
| 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
|
| Project Status |
Completed (Fiscal Year 2012)
|
| Budget Amount *help |
¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2012: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2011: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2010: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
|
|---|
| Keywords | 拡散 / 相変態 / 状態図 / 金属酸化物 / イオン伝導 / 酸素拡散 / 第一原理計算 / 準格子間機構 / アパタイト |
|---|
| 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.
|
Report
(4 results)
Research Products
(9 results)
