Design of high-entropy alloy-based thermoelectric devices by first-principles simulation
| Project/Area Number |
17K06772
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical properties of metals/Metal-base materials
|
|---|
| Research Institution | Kyoto University of Advanced Science (2019)
Kyoto University (2017-2018) |
|---|
Principal Investigator |
Nakamura Koichi 京都先端科学大学, ナガモリアクチュエータ研究所, 教授 (20314239)
|
|---|
| Project Period (FY) |
2017-04-01 – 2020-03-31
|
| Project Status |
Completed (Fiscal Year 2019)
|
| Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2019: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2018: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2017: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
|
|---|
| Keywords | 熱電変換 / ハイエントロピー合金 / 第一原理計算 / デバイス設計 / フォノン物性 / 材料設計シミュレーション / 電子・電気材料 / 物性理論 / マイクロ・ナノデバイス |
|---|
| Outline of Final Research Achievements |
First-principles simulation methods to evaluate properties in phonon diffusion and thermoelectric figure of merit for materials have been established simply by providing an atomistic unit cell, and thermoelectric properties in some high-entropy alloy systems have been evaluated by carrying out the simulation developed in this project.
Design and optimization of a nanowire-based device for thermoelectric conversion have been performed by finite-element method with calculated properties by the first-principles simulation as parameters for finite-element method.
In addition, some related experiments for verifying simulation were running as international joint researches.
|
| Academic Significance and Societal Importance of the Research Achievements |
任意の材料系に対して、任意の温度・ドープ濃度のほか、ひずみ等の条件も加味した熱電性能指数を予測することが可能になったとともに、ハイエントロピー合金系に対する熱電変換特性シミュレーション結果によると、元素の選択や組成の最適化によって優れた性能が引き出され、ハイエントロピー合金が重要な熱電変換材料候補であることが示された。開発されたシミュレーションは高性能超小型熱電変換素子やこれを利用した熱電アクチュエータ等を開発する際における材料選択に活用できる。
|
Report
(4 results)
Research Products
(22 results)
