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Theoretical design of thermal condutive- and thermoelectric- devices by all electron mixed basis ab initio calculatio

Research Project

Project/Area Number 24656398
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeSingle-year Grants
Research Field Structural/Functional materials
Research InstitutionTohoku University

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)

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)
Project Period (FY) 2012-04-01 – 2014-03-31
Project Status Completed (Fiscal Year 2013)
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)
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
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.

Report

(3 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Research-status Report
  • Research Products

    (11 results)

All 2013 Other

All Presentation (11 results) (of which Invited: 7 results)

  • [Presentation] Introduction of TOMBO2013

    • Author(s)
      川添 良幸
    • Organizer
      TOMBO20 周年記念講演会
    • Place of Presentation
      東北大学片平北門会館2F 社会連携スペース
    • Year and Date
      2013-08-21
    • Related Report
      2013 Final Research Report
  • [Presentation] 計算科学の実態と将来像2013

    • Author(s)
      川添 良幸
    • Organizer
      TOMBO 講習会
    • Place of Presentation
      東北大学東京分室
    • Year and Date
      2013-07-05
    • Related Report
      2013 Final Research Report
  • [Presentation] 真の第一原理計算による基礎物理理解と応用展開2013

    • Author(s)
      川添 良幸
    • Organizer
      電気学会
    • Place of Presentation
      豊田工業大学
    • Year and Date
      2013-05-16
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Invited
  • [Presentation] TOMBO, an All-electron Mixed Basis Program IUMRS ICA 20132013

    • Author(s)
      Kaoru Ohno, Riichi Kuwahara, Shota Ono, Hitoshi Adachi, Yoshifumi Noguchi, Marcel H. F. Sluiter, Ryoji Sahara and Yoshiyuki Kawazoe
    • Organizer
      National Science Centre Complex
    • Place of Presentation
      Bangalore, India
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] What can we simulate by TOMBO The 4th International Workshop on Nanotechnology and application2013

    • Author(s)
      川添 良幸
    • Organizer
      IWNA2013
    • Place of Presentation
      Rex Hotel, Vung tau city, Vietnam
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] Introduction of TOMBO2013

    • Author(s)
      川添 良幸
    • Organizer
      ACCMS-7 / TOMBO Seminar
    • Place of Presentation
      Suranaree University of Technology,Thailand
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] Introduction of TOMBO2013

    • Author(s)
      川添 良幸
    • Organizer
      ACCMS-7/TOMBO Seminar
    • Place of Presentation
      Suranaree University of Tecjnology, Thailand
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] What can we simulate by TOMBO2013

    • Author(s)
      川添 良幸
    • Organizer
      THE 4th INTERNATIONAL WORKSHOP ON NANOTECHNOLOGY AND APPLICATION (IWNA 2013)
    • Place of Presentation
      Rex Hotel, Vung Tau city, Vietnam
    • Related Report
      2013 Annual Research Report
  • [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
      2013 Annual Research Report
    • Invited
  • [Presentation] 計算科学の実態と将来像

    • Author(s)
      川添 良幸
    • Organizer
      TOMBO講習会
    • Place of Presentation
      東北大学東京分室
    • Related Report
      2013 Annual Research Report
  • [Presentation] Introduction of TOMBO

    • Author(s)
      川添 良幸
    • Organizer
      TOMBO20周年記念講演会
    • Place of Presentation
      東北大学片平北門会館2F社会連携スペース
    • Related Report
      2013 Annual Research Report
    • Invited

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Published: 2013-05-31   Modified: 2019-07-29  

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