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Study of degradation mechanism of ferroelectric materials by means of autonomic atomistic modeling and atomic-structure instability analysis

Research Project

Project/Area Number 24560087
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Materials/Mechanics of materials
Research InstitutionThe University of Tokyo

Principal Investigator

UMENO Yoshitaka  東京大学, 生産技術研究所, 准教授 (40314231)

Project Period (FY) 2012-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2012: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords原子モデリング / 強誘電体 / マルチフィジックス / ナノ材料 / 原子シミュレーション / 構造不安定性 / ドメインスイッチング / シミュレーション / 第一原理計算
Outline of Final Research Achievements

To clarify the mechanism of degradation in domain switching performance in ferroelectric materials, we have investigated the effect of defects on the domain wall motion and the interplay between external electric field and mechanical loading. We have developed a new scheme of semi-automatic building of interatomic potentials, which consists of reference data generation, parameter optimization, self-monitoring of potential validity and regeneration of reference data. With molecular dynamics simulations we have presented strong effects of kinks, vacancies and electric fields on the critical stress for domain wall motion. With atomistic-level instability mode analyses we have also shown the mechanism of the activation of latent instability modes created around defects.

Report

(4 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (11 results)

All 2015 2014 2013 2012

All Journal Article (2 results) (of which Peer Reviewed: 2 results,  Acknowledgement Compliant: 1 results) Presentation (9 results)

  • [Journal Article] Atomistic model analysis of local and global instabilities in crystals at finite temperature2014

    • Author(s)
      Y. Umeno, W. Nöhring, A.M. Iskandarov and E. Bitzek
    • Journal Title

      Key Engineering Materials

      Volume: 592-593 Pages: 39-42

    • Related Report
      2014 Annual Research Report 2013 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Atomistic study of stress-induced switching of 90-degree ferroelectric domain walls in PbTiO3: size, temperature, and structural effect2013

    • Author(s)
      A. Kubo, J.-M. Albina, Y. Umeno
    • Journal Title

      Modelling and Simulation in Materials Science and Engineering

      Volume: 21 Issue: 6 Pages: 65019-65019

    • DOI

      10.1088/0965-0393/21/6/065019

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] Effect of defect and electric field on stress-induced domain switching in PbTiO3: A molecular dynamics study2015

    • Author(s)
      Y. Umeno and A. Kubo
    • Organizer
      ACE-X 2015
    • Place of Presentation
      Munich, Germany
    • Year and Date
      2015-06-29 – 2015-07-02
    • Related Report
      2014 Annual Research Report
  • [Presentation] Molecular dynamics simulation of domain wall switching of PbTiO3: Effect of defect and electric field2014

    • Author(s)
      Y. Umeno, X. Li and A. Kubo
    • Organizer
      ISPMA13
    • Place of Presentation
      Prague, Czech Republic
    • Year and Date
      2014-08-31 – 2014-09-04
    • Related Report
      2014 Annual Research Report
  • [Presentation] Atomistic model analysis of local and global instabilities in crystals at finite temperature2013

    • Author(s)
      Y. Umeno, W. Noehring, A. Iskandarov, E. Bitzek
    • Organizer
      MSMF-7: Seventh International Conference on Materials Structure & Micromechanics of Fracture
    • Place of Presentation
      Brno University of Technology, Brno, the Czech Republic
    • Related Report
      2013 Research-status Report
  • [Presentation] Structural Instability in Atomistic Level: Analysis of Ideal Strength and Global Instability Mode2013

    • Author(s)
      Y. Umeno, W. Nöhring, A.M. Iskandarov, E. Bitzek
    • Organizer
      ASME 2013 International Mechanical Engineering Congress & Exposition
    • Place of Presentation
      San Diego, CA, USA
    • Related Report
      2013 Research-status Report
  • [Presentation] Atomic scale analysis of structural instability in nanostructures2013

    • Author(s)
      W. Nöhring, E. Bitzek, Y. Umeno
    • Organizer
      ICMM3-EMMC13: 3rd International Conference on Material Modelling incorporating the 13th European Mechanics of Materials Conference
    • Place of Presentation
      Warsaw, Poland
    • Related Report
      2013 Research-status Report
  • [Presentation] Analysis of global instabilty mode in atomistic model2013

    • Author(s)
      Y. Umeno, W. Noehring, A.M. Iskandarov, A. Kubo, E. Bitzek
    • Organizer
      SES (Society of Engineering Science) 50th Annual Technical Meeting and ASME-AMD Annual Summer Meeting
    • Place of Presentation
      Brown Univ., Providence, RI, USA
    • Related Report
      2013 Research-status Report
  • [Presentation] Atomistic modeling of functional materials: Interatomic potential development for metals, oxides and magnetic materials2013

    • Author(s)
      Y. Umeno, A. Kubo, A. M. Iskandarov
    • Organizer
      ISAM4-2013: International Symposium on Atomistic Modeling for Mechanics and Multiphysics of Materials
    • Place of Presentation
      Tokyo, Japan
    • Related Report
      2013 Research-status Report
  • [Presentation] Atomistic simulation of domain wall motion in perovskite PbTiO3 using ab initio based shell-model potential2012

    • Author(s)
      Yoshitaka Umeno, Jan-Michael Albina and Atsushi Kubo
    • Organizer
      MMM2012, 6th International Conference on Multiscale Materials Modeling
    • Place of Presentation
      Biopolis, Singapore
    • Related Report
      2012 Research-status Report
  • [Presentation] 外部応力によるPbTiO3ドメインウォール移動の分子動力学解析:温度効果およびキンクに関する影響2012

    • Author(s)
      久保淳,梅野宜崇
    • Organizer
      第17回分子動力学シンポジウム
    • Place of Presentation
      東京大学生産技術研究所
    • Related Report
      2012 Research-status Report

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

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