Theoretical design of thermal condutive- and thermoelectric- devices by all electron mixed basis ab initio calculatio
| Project/Area Number |
24656398
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Single-year Grants |
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| Research Field |
Structural/Functional materials
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| Research Institution | Tohoku University |
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Principal Investigator |
KAWAZOE Yoshiyuki 東北大学, 未来科学技術共同研究センター, 名誉教授 (30091672)
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| Co-Investigator(Kenkyū-buntansha) |
MIZUSEKI Hiroshi 東北大学, 金属材料研究所, 准教授 (00271966)
BELOSLUDOV Rodion 東北大学, 金属材料研究所, 准教授 (10396517)
SAHARA Ryoji 独立行政法人物質・材料研究機構, 元素戦略材料センター構造材料ユニット組織設計グループ (30323075)
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| Project Period (FY) |
2012-04-01 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2013: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2012: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 第一原理計算 / 数値シミュレーション / 非調和格子振動算定 / 熱伝導率算定 / 熱 電変換の物性理論 / 全電子混合基底法開発 / ワニエ関数 / スーパーコンピューター / 熱電変換の物性理論 / 熱伝導 / 電気伝導 / 熱電変換素子 / 熱電材料 / シミュレーション研究 / ゼーベック係数 / キャリア密度 |
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| Research Abstract |
Since thermal phenomena are complex problem which can not be treated within the standard ab initio energy estimation, and only phenomenological models had been developed and applied. Therefore, it was believed to be impossible to estimate theoretically thermal conductivity without experimental help, and design better performance thermoelectric device. The present research tries to start from the
basic quantum mechanics and to estimate thermal conductivity and thermoelectric coversion efficiency quantatatively. We have extended our method of estimating harmonic lattice vibration to unharmonic vibration, and using the computed phonons, estimated thermal conductivity and thermoelectric conversion rate. Firstly we estimated for BiTe, which is known experimentally, and confirmed the accuracy of our method. After this confirmation, we have tried to estimate thermal properties in GeSe to design new useful materials.
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Report
(3 results)
Research Products
(11 results)
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[Presentation] TOMBO, an All-electron Mixed Basis Program2013
Author(s)
Kaoru Ohno, Riichi Kuwahara, Shota Ono, Hitoshi Adachi, Yoshifumi Noguchi, Marcel H. F. Sluiter, Ryoji Sahara and Yoshiyuki Kawazoe
Organizer
IUMRS ICA 2013
Place of Presentation
Natioal Science Seminar Complex, Bangalore, India
Related Report
Invited
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