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First-Principles Study on Crystal Structure Design and Fabrication of Implantable Lead-Free Piezoelectric Materials

Research Project

Project/Area Number 22760087
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Materials/Mechanics of materials
Research InstitutionOsaka Institute of Technology

Principal Investigator

UETSUJI Yasutomo  大阪工業大学, 工学部, 准教授 (00340604)

Project Period (FY) 2010 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2012: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2011: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2010: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Keywords材料設計 / プロセス・物性・評価 / 第一原理計算 / 状態図 / 圧電材料 / バイオマテリアル / 複合ペロブスカイト / スパッタ薄膜 / マルチスケール解析
Research Abstract

It is necessary for new medical electro-mechanical devices to develop implantable piezoelectric materials with biocompatibility. The purpose of this study is to improve material properties and to search the optimum fabrication condition of novel lead-free piezoelectric materials. Complex crystal structure of novel perovskite compounds, which can exhibit a giant piezoelectricity on morphotropic phase boundary, was designed through first-principles calculations. Substitution elements were specified with consideration of biocompatibility and structural phase transition process was predicted from phonon properties. Additionally a practical numerical simulation scheme based on Landau’s phenomenological theory was developed to support fabrication of piezoelectric materials. Formulation of energy and coefficient identification were carried out through first-principles calculations and phase diagram of novel materials was provided to find some optimum fabrication conditions of morphotropic phase boundary.

Report

(4 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • 2010 Annual Research Report
  • Research Products

    (40 results)

All 2013 2012 2011 2010

All Journal Article (7 results) (of which Peer Reviewed: 7 results) Presentation (33 results)

  • [Journal Article] EBSD crystal morphology analysis and multiscale simulation of piezoelelctric materilas2013

    • Author(s)
      Yasutomo Uetsuji, Hiroyuki Kuramae, Kazuyoshi Tsuchiya, Marc Kamlah
    • Journal Title

      International Journal of Computational Methods and Experimental Measurements

      Volume: Vol.1 Issue: 2 Pages: 198-210

    • DOI

      10.2495/cmem-v1-n2-199-211

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] EBSD crystal morphology analysis and multiscale simulation of piezoelelctric materilas2013

    • Author(s)
      Yasutomo Uetsuji
    • Journal Title

      International Journal of Computational Methods and Experimental Measurements

      Volume: 1 Pages: 198-210

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-Principles Study on Crystal Structure and Material Properties of Perovskite Nonoxides ABX<sub><font size="-1">3</font></sub> (X = F, Cl, S)2012

    • Author(s)
      上辻靖智,槌谷和義,仲町英治
    • Journal Title

      Journal of the Society of Materials Science, Japan

      Volume: 61 Issue: 9 Pages: 750-755

    • DOI

      10.2472/jsms.61.750

    • NAID

      130002084922

    • ISSN
      0514-5163, 1880-7488
    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] 第一原理計算によるペロブスカイト型非酸化物ABX3(X=F,Cl,S)の構造・機能評価2012

    • Author(s)
      上辻靖智
    • Journal Title

      材料

      Volume: 61 Pages: 750-755

    • NAID

      130002084922

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A multiscale finite element simulation of piezoelectric materials using realistic crystal morphology2011

    • Author(s)
      Yasutomo Uetsuji, Hiroyuki Kuramae, Kazuyoshi Tsuchiya, Marc Kamlah
    • Journal Title

      WIT Transactions on Modelling and Simulation

      Volume: Vol.51 Pages: 601-611

    • DOI

      10.2495/cmem110531

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] A multiscale finite element simulation of piezoelectric materials using realistic crystal morphology2011

    • Author(s)
      Yasutomo Uetsuji
    • Journal Title

      WIT Transactions on Modelling and Simulation

      Volume: 51 Pages: 601-611

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 圧電材料のEBSD結晶形態に対するマルチスケール有限要素モデリングの検討2010

    • Author(s)
      上辻靖智
    • Journal Title

      日本機械学会論文集(A編)

      Volume: 76 Pages: 401-403

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Presentation] 第一原理計算に基づいた新規無鉛圧電材料の創製支援シミュレーション2012

    • Author(s)
      千代昌功,上辻靖智,槌谷和義
    • Organizer
      日本機械学会第20回機械材料・材料加工技術講演会
    • Place of Presentation
      大阪工業大学
    • Year and Date
      2012-12-01
    • Related Report
      2012 Final Research Report
  • [Presentation] 第一原理計算に基づいた新規無鉛圧電材料の構造安定性評価2012

    • Author(s)
      千代昌功,上辻靖智,槌谷和義
    • Organizer
      日本機械学会材料力学カンファレンス
    • Place of Presentation
      愛媛大学
    • Year and Date
      2012-09-22
    • Related Report
      2012 Final Research Report
  • [Presentation] Two-step homogenization simulation of polycrystalline piezoelectric materials2012

    • Author(s)
      Yasutomo Uetsuji, Hiroyuki Kuramae,Kazuyoshi Tsuchiya
    • Organizer
      38th Solid Mechanics Conference
    • Place of Presentation
      ポーランド・ワルシャワ
    • Year and Date
      2012-08-28
    • Related Report
      2012 Final Research Report
  • [Presentation] Hierarchical modeling of multigrain and multidomain structures in piezoelectric materials2012

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      The 10th World Congress on Computational Mechanics (WCCM 2012)
    • Place of Presentation
      Sao Paulo, Brazil
    • Related Report
      2012 Annual Research Report
  • [Presentation] Two-step homogenization simulation of polycrystalline piezoelectric materials2012

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      38th Solid Mechanics Conference (SOLMECH 2012)
    • Place of Presentation
      Warsaw, Poland
    • Related Report
      2012 Annual Research Report
  • [Presentation] Homogenization modeling of multigrain and multidomain structures in piezoelectric materials2012

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      The 6th European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2012)
    • Place of Presentation
      Vienna, Austria
    • Related Report
      2012 Annual Research Report
  • [Presentation] Three-scale Modeling and Numerical Simulation of Polycrystalline Piezoelectric Materials2012

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      The 3rd Asian Conference on Mechanics of Functional Materials and Structures (ACMFMS 2012)
    • Place of Presentation
      New Delhi, India
    • Related Report
      2012 Annual Research Report
  • [Presentation] 第一原理計算に基づいた新規無鉛圧電材料の構造安定性評価2012

    • Author(s)
      上辻靖智
    • Organizer
      日本機械学会 M&M2012材料力学カンファレンス
    • Place of Presentation
      愛媛大学(愛媛県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 第一原理計算に基づいた新規無鉛圧電材料の創製支援シミュレーション2012

    • Author(s)
      上辻靖智
    • Organizer
      日本機械学会 第20回機械材料・材料加工技術講演会M&P2012
    • Place of Presentation
      大阪工業大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] First-Principles Study on NovelLead-free Piezoelectric Materials2011

    • Author(s)
      Yasutomo Uetsuji, Kazuyoshi Tsuchiya, EijiNakamachi
    • Organizer
      SPIESmart Nano-Micro Materials and Devices
    • Place of Presentation
      オーストラリア・メルボルン
    • Year and Date
      2011-12-06
    • Related Report
      2012 Final Research Report
  • [Presentation] First-Principles Study on Novel Lead-free Piezoelectric Materials2011

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      SPIE Smart Nano-Micro Materials and Devices
    • Place of Presentation
      Melbourne, Australia
    • Year and Date
      2011-12-06
    • Related Report
      2011 Annual Research Report
  • [Presentation] 新規無鉛圧電材料開発を目指した複合ぺロブスカイト型酸化物の第一原理計算2011

    • Author(s)
      岩崎徳,上辻靖智,槌谷和義
    • Organizer
      日本機械学会第24回計算力学講演会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-10-09
    • Related Report
      2012 Final Research Report
  • [Presentation] 多結晶および多分域構造の階層的モデリングによる圧電材料の特性評価2011

    • Author(s)
      上辻靖智
    • Organizer
      日本機械学会第24回計算力学講演会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-10-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] 新規無鉛圧電材料開発を目指した複合ペロブスカイト型酸化物の第一原理計算2011

    • Author(s)
      岩崎徳、上辻靖智
    • Organizer
      日本機械学会第24回計算力学講演会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-10-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] ドメイン・スイッチングおよび構造相転移を考慮した強誘電体のマルチスケール解析2011

    • Author(s)
      堤正義、上辻靖智
    • Organizer
      日本機械学会第24回計算力学講演会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-10-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] RFマグネトロンスパッタリング法による新規無鉛圧電薄膜の創製2011

    • Author(s)
      森山亮祐,上辻靖智,槌谷和義
    • Organizer
      日本機械学会材料力学カンファレンス
    • Place of Presentation
      九州工業大学
    • Year and Date
      2011-07-17
    • Related Report
      2012 Final Research Report
  • [Presentation] 第一原理計算による新規無鉛圧電材料の構造および機能評価2011

    • Author(s)
      千代昌功,上辻靖智,槌谷和義
    • Organizer
      日本機械学会材料力学カンファレンス
    • Place of Presentation
      九州工業大学
    • Year and Date
      2011-07-17
    • Related Report
      2012 Final Research Report
  • [Presentation] 2次元および3次元EBSD結晶形態に基づいた圧電材料のマルチスケール解析2011

    • Author(s)
      上辻靖智
    • Organizer
      日本機械学会M&M2011材料力学カンファレンス
    • Place of Presentation
      九州工業大学
    • Year and Date
      2011-07-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] 第一原理計算による新規無鉛圧電材料の構造および機能評価2011

    • Author(s)
      千代昌功、上辻靖智
    • Organizer
      日本機械学会M&M2011材料力学カンファレンス
    • Place of Presentation
      九州工業大学
    • Year and Date
      2011-07-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] RFマグネトロンスパッタリング法による新規無鉛圧電薄膜の創製2011

    • Author(s)
      森山亮祐、上辻靖智
    • Organizer
      日本機械学会M&M2011材料力学カンファレンス
    • Place of Presentation
      九州工業大学
    • Year and Date
      2011-07-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] 無鉛圧電材料のコロニー形成試験2011

    • Author(s)
      畦地一甫、上辻靖智
    • Organizer
      日本機械学会M&M2011材料力学カンファレンス
    • Place of Presentation
      九州工業大学
    • Year and Date
      2011-07-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] A multiscale finite element simulation of piezoelectric materials using realistic crystal morphology2011

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      15th International Conference on Computational Methods and Experimental Measurements (CMEM 2011)
    • Place of Presentation
      New Forest, UK
    • Year and Date
      2011-06-02
    • Related Report
      2011 Annual Research Report
  • [Presentation] Crystal Morphology Analysis of Piezoelectric Ceramics Using Electron BackScatter Diffraction and Its Application to Multiscale Finite Element Analysis2010

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      The 2nd Asian Conference on Mechanics of Functional Materials and Structures
    • Place of Presentation
      Nanjing, China
    • Year and Date
      2010-10-23
    • Related Report
      2010 Annual Research Report
  • [Presentation] Multiscale Finite Element Modeling for Polycrystalline Ferroelectric Materials2010

    • Author(s)
      Yuuki Taniguchi
    • Organizer
      The 2nd Asian Conference on Mechanics of Functional Materials and Structures
    • Place of Presentation
      Nanjing, China
    • Year and Date
      2010-10-23
    • Related Report
      2010 Annual Research Report
  • [Presentation] RFマグネトロンスパッタリング法による生体適合圧電材料MgSiO3薄膜の創製条件探索2010

    • Author(s)
      森山亮祐,上辻靖智,槌谷和義
    • Organizer
      日本機械学会材料力学カンファレンス
    • Place of Presentation
      長岡技術科学大学
    • Year and Date
      2010-10-11
    • Related Report
      2012 Final Research Report
  • [Presentation] 第一原理計算による複合ぺロブスカイト型酸化物の構造・機能評価2010

    • Author(s)
      岩崎徳,上辻靖智,槌谷和義
    • Organizer
      日本機械学会材料力学カンファレンス
    • Place of Presentation
      長岡技術科学大学
    • Year and Date
      2010-10-11
    • Related Report
      2012 Final Research Report
  • [Presentation] 第一原理計算による複合ペロブスカイト型酸化物の構造・機能評価2010

    • Author(s)
      岩崎徳
    • Organizer
      日本機械学会 M&M2010材料力学部門講演会
    • Place of Presentation
      長岡技術科学大学(長岡市)
    • Year and Date
      2010-10-11
    • Related Report
      2010 Annual Research Report
  • [Presentation] バルブレス圧電ポンプの圧電-流体連成有限要素解析2010

    • Author(s)
      平盛智己
    • Organizer
      日本機械学会 M&M2010材料力学部門講演会
    • Place of Presentation
      長岡技術科学大学(長岡市)
    • Year and Date
      2010-10-11
    • Related Report
      2010 Annual Research Report
  • [Presentation] 細胞毒性試験による無鉛圧電材料の生体適合性評価2010

    • Author(s)
      畦地一甫
    • Organizer
      日本機械学会 M&M2010材料力学部門講演会
    • Place of Presentation
      長岡技術科学大学(長岡市)
    • Year and Date
      2010-10-10
    • Related Report
      2010 Annual Research Report
  • [Presentation] RFマグネトロンスパッタリング法による生体適合圧電材料MgSiO_3薄膜の創製条件探索2010

    • Author(s)
      森山亮祐
    • Organizer
      日本機械学会 M&M2010材料力学部門講演会
    • Place of Presentation
      長岡技術科学大学(長岡市)
    • Year and Date
      2010-10-10
    • Related Report
      2010 Annual Research Report
  • [Presentation] Development of Multiscale Nonlinear Finite Element Method for Ferroelectric Piezoceramics2010

    • Author(s)
      Yasutomo Uetsuji, Tetsuya Hata, Hiroyuki Kuramae, Kazuyoshi Tsuchiya, Marc Kamlah
    • Organizer
      9th World Congress on Computational Mechanics
    • Place of Presentation
      オーストラリア・シ ドニー
    • Year and Date
      2010-07-22
    • Related Report
      2012 Final Research Report
  • [Presentation] Development of Multiscale Nonlinear Finite Element Method for Ferroelectric Piezoceramics2010

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      9th World Congress on Computational Mechanics
    • Place of Presentation
      Sydney, Australia
    • Year and Date
      2010-07-22
    • Related Report
      2010 Annual Research Report
  • [Presentation] A Multiscale Nonlinear Finite Element Simulation of Domain Switching Behaviors in Piezoelectric Materials2010

    • Author(s)
      Yasutomo Uetsuji
    • Organizer
      The 12th International Congress on Mesomechanics
    • Place of Presentation
      Taipei, Taiwan
    • Year and Date
      2010-06-22
    • Related Report
      2010 Annual Research Report

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Published: 2010-08-23   Modified: 2019-07-29  

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