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Design of high-entropy alloy-based thermoelectric devices by first-principles simulation

Research Project

Project/Area Number 17K06772
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical properties of metals/Metal-base materials
Research InstitutionKyoto 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)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (22 results)

All 2020 2019 2018 2017 Other

All Int'l Joint Research (3 results) Journal Article (4 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 4 results,  Open Access: 1 results) Presentation (15 results) (of which Int'l Joint Research: 6 results,  Invited: 2 results)

  • [Int'l Joint Research] エジプト日本科学技術大学(エジプト)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] エジプト日本科学技術大学(エジプト)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] エジプト日本科学技術大学(エジプト)

    • Related Report
      2017 Research-status Report
  • [Journal Article] Microstructure and Mechanical Properties Change with Cold Deformation of the Biomedical Ti-17Nb-6Ta-3Zr Alloy2018

    • Author(s)
      Kudakwashe Nyamuchiwa, Mohamed Abdel-Hady Gepreel, Atef S. Hamada, Koichi Nakamura
    • Journal Title

      Key Engineering Materials

      Volume: 780 Pages: 15-18

    • DOI

      10.4028/www.scientific.net/kem.780.15

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Enhanced thermoelectric performance of Bi85Sb15 -graphene composite by modulation carrier transport and density of state effective mass2018

    • Author(s)
      Mohamed S. El-Asfoury, Mohamed N. A. Nasr, Koichi Nakamura, Ahmed Abdel-Moneim
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 745 Pages: 331-340

    • DOI

      10.1016/j.jallcom.2018.02.040

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] First-principles simulation on thermoelectric propertiesof transition metal dichalcogenide monolayers2018

    • Author(s)
      Koichi Nakamura
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 57 Issue: 6S1 Pages: 06HE04-06HE04

    • DOI

      10.7567/jjap.57.06he04

    • NAID

      210000149163

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Structural and Thermoelectric Properties of Bi85Sb15 Prepared by Non-equal Channel Angular Extrusion2017

    • Author(s)
      Mohamed S. El-Asfoury, Mohamed N. A. Nasr, Koichi Nakamura, Ahmed Abdel-Moneim
    • Journal Title

      Journal of Electronic Materials

      Volume: 47 Issue: 1 Pages: 242-250

    • DOI

      10.1007/s11664-017-5755-7

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] 第一原理計算によるTiZrNbHfTa合金の局所熱電変換特性評価2020

    • Author(s)
      中村康一
    • Organizer
      日本金属学会2020年春期第166回講演大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] BiSbTeSeCu系ハイエントロピー熱電材料モデルにおける銅の影響2019

    • Author(s)
      中村康一
    • Organizer
      第4回マルチスケール材料力学シンポジウム
    • Related Report
      2019 Annual Research Report
  • [Presentation] 電子状態計算による置換Bi-Te系熱電変換材料のフォノンと熱物性解析2019

    • Author(s)
      中村康一
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] シミュレーションによる4族・5族ハイエントロピー合金の熱電変換特性評価2019

    • Author(s)
      中村康一
    • Organizer
      第13回分子科学討論会2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] First-principles simulation of thermoelectric properties of BCC high-entropy alloy nanostructures2019

    • Author(s)
      Koichi Nakamura
    • Organizer
      32nd International Microprocesses and Nanotechnology Conference (MNC2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 第一原理計算によるポストグラフェン材料の非調和フォノン物性解析2018

    • Author(s)
      中村康一
    • Organizer
      第3回マルチスケール材料力学シンポジウム
    • Related Report
      2018 Research-status Report
  • [Presentation] AlCrFeMnNi系ハイエントロピー合金モデルの分子動力学シミュレーション2018

    • Author(s)
      Sally Elkatatny, Mohamed Abdel-Hady Gepreel, 中村康一
    • Organizer
      第3回マルチスケール材料力学シンポジウム
    • Related Report
      2018 Research-status Report
  • [Presentation] シミュレーションによるハイエントロピー合金熱電材料の物性評価2018

    • Author(s)
      中村康一
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] First-Principles Simulation on Sensing Properties of Transition Metal Dichalcogenides2018

    • Author(s)
      Koichi Nakamura
    • Organizer
      MicRO Alliance Meeting 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Atomistic Simulation of Thermoelectric Properties of High-Entropy Alloy Nanostructures2018

    • Author(s)
      Koichi Nakamura
    • Organizer
      31st International Microprocesses and Nanotechnology Conference
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-Principles Approach to Phonon Diffusion for Thermoelectric Nanomaterials2018

    • Author(s)
      Koichi Nakamura
    • Organizer
      International Conference on Materials Science and Engineering: Recent Advances and Challenges 2018
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular Dynamics Modeling of Al5Cr12Fe35Mn28Ni20 High-Entropy Alloy2018

    • Author(s)
      Sally Elkatatny, Mohamed A.-H. Gepreel, Koichi Nakamura
    • Organizer
      International Conference on Materials Science and Engineering: Recent Advances and Challenges 2018
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] 電子状態計算による低次元キャリア半導体のフォノン伝搬解析2017

    • Author(s)
      中村康一
    • Organizer
      第20回理論化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] 遷移金属ダイカルコゲナイドのピエゾ抵抗・熱電変換に関する第一原理シミュレーション2017

    • Author(s)
      中村康一
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] First-Principles Simulation on Thermoelectric Properties in Transition Metal Dichalcogenide Monolayers2017

    • Author(s)
      Koichi Nakamura
    • Organizer
      30th International Microprocesses and Nanotechnology Conference
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research

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Published: 2017-04-28   Modified: 2022-02-22  

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