Improving bulk thermoelectric materials using heat conduction calculations based on first principles
| Project/Area Number |
23760178
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Multi-year Fund |
|---|
| Research Field |
Thermal engineering
|
|---|
| Research Institution | The University of Tokyo |
|---|
Principal Investigator |
SHIOMI Junichiro 東京大学, 工学(系)研究科(研究院), 准教授 (40451786)
|
|---|
| Project Period (FY) |
2011 – 2013
|
| Project Status |
Completed (Fiscal Year 2013)
|
| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2013: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2012: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2011: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
|
|---|
| Keywords | 熱電変換 / 熱伝導 / フォノン / 第一原理 / 格子動力学 / 分子動力学 / 第一原理計算 |
|---|
| Research Abstract |
We developed a multiscale phonon transport calculation tool by seamlessly combining density functional theory, lattice dynamics, molecular dynamics, and Monte-Carlo methods to analyze phonon-mode dependent thermal transport in single crystal, substitutional alloy, and nanostructured bulk thermoelectric materials. We have targeted half-Heusler compounds, lead chalcogenides, and magnesium silicide as the base materials. After validating the calculation in comparison with experiments, extended calculations were performed for alloyed crystals to clarify the dependence of the thermal conductivity reduction on the composition ratio. Furthermore, through calculations of cumulative thermal conductivity and thermal conductivity spectra, we have identified the appropriate class of nanostructure for each base materials.
|
Report
(4 results)
Research Products
(43 results)
