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Mechanisms of thermoelectric properties of layered thermoelectric oxides investigated by computational approaches toward new materials design

Research Project

Project/Area Number 20760454
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Inorganic materials/Physical properties
Research InstitutionOsaka University

Principal Investigator

YOSHIYA Masato  Osaka University, 工学研究科, 准教授 (00399601)

Project Period (FY) 2008 – 2009
Project Status Completed (Fiscal Year 2009)
Budget Amount *help
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2009: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2008: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords熱電材料 / 代替エネルギー / 計算材料科学 / 格子欠陥 / 酸化物 / 熱電変換材料 / 第一原理計算 / 分子動力学法 / 熱伝導度 / ゼーベック係数 / 電子伝導度 / シミュレーション
Research Abstract

Targeting layered oxide thermoelectric materials that exhibit excellent figures of merit, origins of the high figure of merit, i.e., excellent electronic properties and low thermal conductivity were quantitatively investigated by first principles calculations and perturbed molecular dynamics, respectively, from viewpoint of lattice defects, especially point defects including electronic defects. As a result, the origins of the high figure of merit of existing thermoelectric oxides are successfully elucidated from viewpoints of the point defects. Furthermore, guidelines for new materials development are provided.

Report

(3 results)
  • 2009 Annual Research Report   Final Research Report ( PDF )
  • 2008 Annual Research Report
  • Research Products

    (40 results)

All 2010 2009 2008 Other

All Journal Article (13 results) (of which Peer Reviewed: 7 results) Presentation (26 results) Remarks (1 results)

  • [Journal Article] Mechanism of point defect formation in Na_xCoO_2 by first principle calculation with GGA+U2010

    • Author(s)
      T. Okabayashi, M. Tada, M. Yoshiya
    • Journal Title

      AMTC Lett. 2(in press)

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Numerical Analyses on Realization of Low Thermal Conductivity without Degrading High Electronic Conductivity in Na_<0.5>CoO_22010

    • Author(s)
      M. Tada, M. Yoshiya, H. Yasuda
    • Journal Title

      AMTC Lett. 2(in press)

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Derivation of Interatomic Potentials from Ab-initio Calculations for Molecular Dynamics Simulations of Na_xCoO_22010

    • Author(s)
      M. Tada, M. Yoshiya, H. Yasuda
    • Journal Title

      Trans. Mater. Res. Soc. Jpn. 2(in press)

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Ionic Radius and Resultant Two-Dimensionality of Phonons on Thermal Conductivity in Mx_CoO_2 (M=Li, Na, K) by Perturbed Molecular Dynamics2010

    • Author(s)
      M. Tada, M. Yoshiya, H. Yasuda
    • Journal Title

      J. Electron. Mater. (in press)

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] A first-principles study of the role of Na vacancies in the thermoelectricity of Na_xCoO_22010

    • Author(s)
      M. Yoshiya, T. Okabayashi, M. Tada, C.A.J. Fisher
    • Journal Title

      J. Electron. Mater. (in press)

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Ionic Radius and Resultant Two-Dimensionality of Phonons on Thermal Conductivity in M_xCoO_2 (M=Li, Na, K) by Perturbed Molecular Dynamics2010

    • Author(s)
      M.Tada, M.Yoshiya, H.Yasuda
    • Journal Title

      J.Electron.Mater. (印刷中)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Derivation of Interatomic Potentials from Ab-initio Calculations for Molecular Dynamics Simulations of Na_xCoO_22010

    • Author(s)
      M.Tada, M.Yoshiya, H.Yasuda
    • Journal Title

      Trans.Mater.Res.Soc.Jpn. 35(印刷中)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of point defect formation in Na_xCoO_2 by first principle calculation2008

    • Author(s)
      T. Okabayashi, M. Tada, M. Yoshiya
    • Journal Title

      AMTC Lett. 1

      Pages: 168-169

    • Related Report
      2009 Final Research Report
  • [Journal Article] Effects of Na vacancies on phonon thermal conductivity of Na_xCoO_2: A perturbed molecular dynamics study2008

    • Author(s)
      M. Tada, M. Yoshiya, T. Nagira, H. Yasuda
    • Journal Title

      AMTC Lett. 1

      Pages: 166-167

    • Related Report
      2009 Final Research Report
  • [Journal Article] First principle calculations of various point defects formation in Na_xCoO_22008

    • Author(s)
      T. Okabayashi, M. Tada, M. Yoshiya
    • Journal Title

      Proc. Conf. Comp. Eng. Sci. 13

      Pages: 569-570

    • NAID

      10024406211

    • Related Report
      2009 Final Research Report
  • [Journal Article] First principle calculations of various point defects formation in Na_xCoO_22008

    • Author(s)
      T. Okabayashi, M. Tada, M. Yoshiya
    • Journal Title

      Proc. Conf. Comp. Eng. Sci 13

      Pages: 569-570

    • NAID

      10024406211

    • Related Report
      2008 Annual Research Report
  • [Journal Article] Effects of Na vacancies on phonon thermal conductivity of Na_xCoO_2 : Aperturbed molecular dynamics study2008

    • Author(s)
      M. Tada, M. Yoshiya, T. Nagira, H. Yasuda
    • Journal Title

      AMTC Lett 1

      Pages: 166-167

    • Related Report
      2008 Annual Research Report
  • [Journal Article] Analysis of point defect formation in NaxCoO2 by first principle calculation2008

    • Author(s)
      T. Okabayashi, M. tada, M. yoshiya
    • Journal Title

      AMTC Lett 1

      Pages: 168-169

    • Related Report
      2008 Annual Research Report
  • [Presentation] Li_xCoO_2、K_xCoO_2との比較によるNa_xCoO_2の格子熱伝導機構の解明2010

    • Author(s)
      多田昌浩、吉矢真人、安田秀幸
    • Organizer
      日本金属学会2010年春季大会
    • Year and Date
      2010-03-29
    • Related Report
      2009 Final Research Report
  • [Presentation] GGAを用いた第一原理計算によるNaCoO_2とNa_<0.5>CoO_2内のNa空孔形成の解析2009

    • Author(s)
      岡林貴浩、多田昌浩、吉矢真人
    • Organizer
      第19回日本MRS学術シンポジウム
    • Year and Date
      2009-12-08
    • Related Report
      2009 Final Research Report
  • [Presentation] 層状酸化物におけるカチオン空孔のフォノン熱伝導機構に対する影響の解析2009

    • Author(s)
      多田昌浩、吉矢真人、安田秀幸
    • Organizer
      第19回日本MRS学術シンポジウム
    • Year and Date
      2009-12-08
    • Related Report
      2009 Annual Research Report 2009 Final Research Report
  • [Presentation] Na_xCoO_2における点欠陥の形成及びその電子状態に与える影響の第一原理計算による定量解析2009

    • Author(s)
      吉矢真人、岡林貴浩、多田昌浩
    • Organizer
      粉体粉末冶金協会平成21年度秋季大会
    • Year and Date
      2009-10-27
    • Related Report
      2009 Annual Research Report 2009 Final Research Report
  • [Presentation] 計算手法による層状熱電材料のフォノン熱伝導特性の解析2009

    • Author(s)
      多田昌浩、岡林貴浩、吉矢真人
    • Organizer
      機能元素のナノ材料科学第2回若手の会
    • Year and Date
      2009-07-23
    • Related Report
      2009 Final Research Report
  • [Presentation] 計算手法による層状熱電材料のフォノン熱伝導特性の解析2009

    • Author(s)
      多田昌浩 岡林貴浩 吉矢真人
    • Organizer
      機能元素のナノ材料科学 第2回若手の会
    • Place of Presentation
      京都
    • Year and Date
      2009-07-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] Roles of Na vacancies on phonon thermal conductivity properties of Na_xCoO_2: A perturbed molecular dynamics study2009

    • Author(s)
      M. Tada, M. Yoshiya, T. Nagira, H. Yasuda
    • Organizer
      ICT/ECT2009
    • Related Report
      2009 Final Research Report
  • [Presentation] Roles of Na vacancies on electronic properties of Na_xCoO_2: A first principles computational study2009

    • Author(s)
      M. Yoshiya, T. Okabayashi, M. Tada
    • Organizer
      ICT/ECT2009
    • Related Report
      2009 Final Research Report
  • [Presentation] Roles of Na vacancies on electronic properties of Na_xCoO_2 : A first principles computational study2009

    • Author(s)
      M.Yoshiya, T.Okabayashi, M.Tada
    • Organizer
      28th International Conference / 7th European Conference on Thermoelectrics
    • Place of Presentation
      Freiburg, Germany
    • Related Report
      2009 Annual Research Report
  • [Presentation] Roles of Na vacancies on phonon thermal conductivity properties of Na_xCoO_2 ; perturbed molecular dynamics study2009

    • Author(s)
      M.Tada, M.Yoshiya, T.Nagira, H.Yasuda
    • Organizer
      28th International Conference / 7th European Conference on Thermoelectrics
    • Place of Presentation
      Freiburg, Germany
    • Related Report
      2009 Annual Research Report
  • [Presentation] 第一原理計算による層状酸化物熱電材料Na_xCoO_2における点欠陥形成エネルギーと電子状態変化2008

    • Author(s)
      岡林貴浩、多田昌浩、吉矢真人
    • Organizer
      TSJ2008
    • Year and Date
      2008-08-22
    • Related Report
      2009 Final Research Report
  • [Presentation] 層状酸化物熱電材料Na_xCoO_2の熱伝導機構の詳細2008

    • Author(s)
      吉矢真人、多田昌裕、安田秀幸、柳樂知也
    • Organizer
      TSJ2008
    • Year and Date
      2008-08-22
    • Related Report
      2009 Final Research Report
  • [Presentation] 層状酸化物熱電材料NaxCoO2の熱伝導機構の詳細2008

    • Author(s)
      吉矢真人、多田昌裕、安田秀幸、柳樂知也
    • Organizer
      第5回日本熱電学会学術講演会
    • Place of Presentation
      東京
    • Year and Date
      2008-08-22
    • Related Report
      2008 Annual Research Report
  • [Presentation] 第一原理計算による層状酸化物熱電材料NaxCoO2における点欠陥形成エネルギーと電子状態変化2008

    • Author(s)
      岡林貴浩、多田昌浩、吉矢真人
    • Organizer
      第5回日本熱電学会学術講演会
    • Place of Presentation
      東京
    • Year and Date
      2008-08-22
    • Related Report
      2008 Annual Research Report
  • [Presentation] 酸化物熱電材料Na_xCoO_2における種々の点欠陥の第一原理計算2008

    • Author(s)
      岡林貴浩、多田昌浩、吉矢真人
    • Organizer
      第13回計算工学講演会
    • Year and Date
      2008-05-21
    • Related Report
      2009 Final Research Report 2008 Annual Research Report
  • [Presentation] Detailed Mechanism of Thermal Conduction in Na_xCoO_22008

    • Author(s)
      M. Yoshiya, M. Tada, T. Nagira, H. Yasuda
    • Organizer
      IUMRS-ICA2008
    • Related Report
      2009 Final Research Report
  • [Presentation] Formation Energy of point defects and resulting modification of electronic structure in Na_xCoO_22008

    • Author(s)
      T. Okabayashi, M. Tada, M. Yoshiya
    • Organizer
      2008CMCEE
    • Related Report
      2009 Final Research Report
  • [Presentation] Effect of Na layer state to phonon thermal conductivity of Na_xCoO_2: A perturbed molecular dynamics study2008

    • Author(s)
      M. Tada, T. Okabayashi, M. Yoshiya
    • Organizer
      2008CMCEE
    • Related Report
      2009 Final Research Report
  • [Presentation] Roles of Na vacancy on Lowering Lattice Thermal Conductivity in Na_xCoO_22008

    • Author(s)
      M. Yoshiya, T. Okabayashi, M. Tada, T. Nagira, H. Yasuda
    • Organizer
      MS&T'08
    • Related Report
      2009 Final Research Report
  • [Presentation] Na層の状態が酸化物熱電変換材料Na_xCoO_2のフォノン熱伝導に及ぼす影響2008

    • Author(s)
      多田昌浩、柳楽知也、安田秀幸、吉矢真人
    • Organizer
      日本金属学会2008年秋期大会
    • Related Report
      2009 Final Research Report 2008 Annual Research Report
  • [Presentation] Analysis of point defect formation in Na_xCoO_2 by first principle calculation2008

    • Author(s)
      T. Okabayashi, M. Tada, M. Yoshiya
    • Organizer
      AMTC1
    • Related Report
      2009 Final Research Report
  • [Presentation] Effects of Na vacancies on phonon thermal conductivity of Na_xCoO_2: A perturbed molecular dynamics study2008

    • Author(s)
      M. Tada, M. Yoshiya, T. Nagira, H. Yasuda
    • Organizer
      AMTC1
    • Related Report
      2009 Final Research Report
  • [Presentation] Roles of Na vacancy on Lowering Lattice Thermal Conductivity in Na_xCoO_22008

    • Author(s)
      M. Yoshiya, T. Okabayashi, M. Tada, T. Nagira, H. Yasuda
    • Organizer
      Materials Science and Technology 2008 Conference and Exhibition
    • Place of Presentation
      アメリカ、ピッツバーグ
    • Related Report
      2008 Annual Research Report
  • [Presentation] Effect of Na layer state to phonon thermal conductivity of NaxCoO2 : A perturbed molecular dynamics study2008

    • Author(s)
      M. Tada, T. Okabayashi and M. Yoshiya
    • Organizer
      The 9th International Symposium on Ceramic Materials and Components for Energy and Environmental Applications
    • Place of Presentation
      中国、上海
    • Related Report
      2008 Annual Research Report
  • [Presentation] Formation Energy of point defects and resulting modification of electronic structure in Na_xCoO_22008

    • Author(s)
      T. Okabayashi, M. Tada, and M. Yoshiya
    • Organizer
      The 9th International Symposium on Ceramic Materials and Components for Energy and Environmental Applications
    • Place of Presentation
      中国、上海
    • Related Report
      2008 Annual Research Report
  • [Presentation] Detailed Mechanism of Thermal Conduction in Na_xCoO_22008

    • Author(s)
      M. Yoshiya, M. Tada, T. Nagira, and H. Yasuda
    • Organizer
      International Union of Materials Research Society-International Conference in Asia 2008
    • Place of Presentation
      日本、名古屋
    • Related Report
      2008 Annual Research Report
  • [Remarks]

    • URL

      http://www.cmdc.ams.eng.osaka-u.ac.jp/index_j.html

    • Related Report
      2008 Annual Research Report

URL: 

Published: 2008-04-01   Modified: 2016-04-21  

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