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Development of Ab-Initio Local Lattice Instability Databases and MC Simulator for Alloy Design

Research Project

Project/Area Number 21760078
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Materials/Mechanics of materials
Research InstitutionKobe University

Principal Investigator

YASHIRO Kisaragi  Kobe University, 工学研究科, 准教授 (50311775)

Project Period (FY) 2009 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2009: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords材料設計 / プロセス / 物性 / 評価 / 第一原理計算 / 格子不安定データベース / モンテカルロシミュレーション / 合金設計シミュレータ / ODS鋼
Research Abstract

Stable site, free energy, heat solution and the positiveness of elastic coefficients or lattice stability are discussed for Y, O, Ti and Al in bcc Fe-matrix by ab-initio lattice instability analyses. We also developed Monte Carlo simulator with simple potential function that represent the "mean" atoms for YO and TiO2, and demonstrated the morphology under complicated phenomena such as vacancies and grain boundaries.

Report

(3 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • Research Products

    (28 results)

All 2011 2010 2009 Other

All Journal Article (14 results) (of which Peer Reviewed: 13 results) Presentation (9 results) Remarks (5 results)

  • [Journal Article] Tersoffポテンシャルによるシリコンの局所格子不安定性解析2011

    • Author(s)
      屋代如月・藤原正大
    • Journal Title

      材料 掲載予定

    • NAID

      130001396963

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Niアモルファス中における安定性スイッチングの局所格子不安定性解析2011

    • Author(s)
      西村正臣・屋代如月・荒井政大
    • Journal Title

      材料 Vol.59, No.8

      Pages: 631-636

    • NAID

      130000301827

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] The Effects of Structure Orientation on the Growth of Fe2B Boride by Multi-Phase-Field Simulation2010

    • Author(s)
      R.D.Ramdan, T.Takaki, K.Yashiro, Y.Tomita.
    • Journal Title

      Materials Transactions Vol.51, No.1

      Pages: 62-67

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation of Polyethylene under Cyclic Loading : Effect of Loading Condition and Chain Length2010

    • Author(s)
      K.Yashiro, F.Jie, M.Naito, S.Ueno.
    • Journal Title

      International Journal of Mechanical Sciences Vol.52

      Pages: 136-145

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulation of polyethylene under cyclic loading : Effect of loading condition and chain length2010

    • Author(s)
      Kisaragi Yashiro
    • Journal Title

      International Journal of Mechanical Sciences

      Volume: 52 Pages: 136-145

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The Effect of Structure Orientation on the Growth of Fe2B Boride by Multi-Phase-Field Simulation2010

    • Author(s)
      Raden Dadan Ramdan
    • Journal Title

      Materials Transactions

      Volume: 51 Pages: 62-67

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Niアモルファス中における安定性スイッチングの局所格子不安定性解2010

    • Author(s)
      西村正臣
    • Journal Title

      材料

      Volume: 59 Pages: 631-636

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Local Lattice Instability Analysis on Amorphous Metals : Switching between Stable and Unstable Atoms2010

    • Author(s)
      Masaomi Nishimura
    • Journal Title

      Journal of Solid Mechanics and Materials Engineering

      Volume: 4 Pages: 1550-1562

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulation of polyethylene under cyclic loading : Effect of loading condition and chain length2010

    • Author(s)
      Kisaragi Yashiro
    • Journal Title

      International Journal of Mechanical Sciences 52

      Pages: 136-145

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The Effect of Structure Orientation on the Growth of Fe2B Boride by Multi-Phase-Field Simulation2010

    • Author(s)
      Raden Dadan Ramdan
    • Journal Title

      Materials Transactions 51

      Pages: 62-67

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] NiとA1の不安定原子の違い2009

    • Author(s)
      西村正臣
    • Journal Title

      材料 58

      Pages: 76-81

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 分子動力学によるポリブタジエンの繰り返し変形シミュレーション 負のbending応力によるひずみ軟化2009

    • Author(s)
      屋代如月
    • Journal Title

      日本機械学会論文集 75

      Pages: 881-888

    • NAID

      110007339899

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Fluctuation Increase in Atomic Stability before Unstable Stress Drop : Molecular Dynamics and Local Lattice Instability Analysis on Silicon

    • Author(s)
      K.Yashiro, M.Fujihara.
    • Journal Title

      Journal of Solid Mechanics and Materials Engineering 投稿中

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics simulations on Interaction between Dislocation and Y_2O_3 Nanocluster in Fe.

    • Author(s)
      K.Yashiro, T.Mutsukado, M.Tanaka, A.Yamaguchi, K.Koga, T.Segi, T.Okuda
    • Journal Title

      Proc. Complas 2011 投稿中

    • Related Report
      2010 Final Research Report
  • [Presentation]2011

    • Organizer
      日本材料学会第16回分子動力学シンポジウム
    • Place of Presentation
      大阪大学
    • Year and Date
      2011-05-23
    • Related Report
      2010 Final Research Report
  • [Presentation]2011

    • Organizer
      日本機械学会関西支部卒業研究発表会
    • Place of Presentation
      京都工芸繊維大学
    • Year and Date
      2011-03-18
    • Related Report
      2010 Final Research Report
  • [Presentation] 繰り返し変形下の高分子のヒステリシス挙動:分子動力学シミュレーション2010

    • Author(s)
      屋代如月
    • Organizer
      成形加工シンポジア'10
    • Place of Presentation
      神戸大学(兵庫県)
    • Year and Date
      2010-11-12
    • Related Report
      2010 Annual Research Report
  • [Presentation] Tersoffポテンシャルによるシリコンの局所格子不安定性解析2010

    • Author(s)
      屋代如月
    • Organizer
      日本機械学会第23回計算力学講演会
    • Place of Presentation
      北見工業大学(北海道)
    • Year and Date
      2010-09-24
    • Related Report
      2010 Annual Research Report
  • [Presentation] 原子シミュレーションによるAPBエネルギー評価とフェーズフィールドシミュレーションによる超転位のモデル化2010

    • Author(s)
      屋代如月
    • Organizer
      日本機械学会第23回計算力学講演会
    • Place of Presentation
      北見工業大学(北海道)
    • Year and Date
      2010-09-24
    • Related Report
      2010 Annual Research Report
  • [Presentation]2010

    • Organizer
      日本機械学会第23回計算力学講演会
    • Place of Presentation
      北見工大
    • Year and Date
      2010-09-23
    • Related Report
      2010 Final Research Report
  • [Presentation]2010

    • Organizer
      日本材料学会第15回分子動力学シンポジウム
    • Place of Presentation
      札幌コンベンションセンター
    • Year and Date
      2010-05-21
    • Related Report
      2010 Final Research Report
  • [Presentation] Molecular dynamics and discrete dislocation dynamics study on dislocation-precipitate interaction in Ni-based superalloys2010

    • Author(s)
      Kisaragi Yashiro
    • Organizer
      2nd International Workshops on Advances in Computational Mechanics, IWACOM-II
    • Place of Presentation
      Pacifico Yokohama(神奈川県)
    • Year and Date
      2010-03-31
    • Related Report
      2009 Annual Research Report
  • [Presentation] PE, PBの繰り返し変形シミュレーション:ひずみ制御と応力制御2009

    • Author(s)
      Kisaragi Yashiro
    • Organizer
      日本機械学会第22回計算力学講演会
    • Place of Presentation
      金沢大学角間キャンパス(石川県)
    • Year and Date
      2009-10-10
    • Related Report
      2009 Annual Research Report
  • [Remarks] ホームページ等

    • URL

      http://mm4.scitec.kobe-u.ac.jp/

    • Related Report
      2010 Final Research Report
  • [Remarks] 論文データベース

    • URL

      http://mm4.scitec.kobe-u.ac.jp/SMLDB/smljp.php

    • Related Report
      2010 Final Research Report
  • [Remarks] 学術講演データベース

    • URL

      http://mm4.scitec.kobe-u.ac.jp/SMLDB/smlpp.php

    • Related Report
      2010 Final Research Report
  • [Remarks]

    • URL

      http://mm4.scitec.kobe-u.ac.jp/~yashiro

    • Related Report
      2010 Annual Research Report
  • [Remarks]

    • URL

      http://solid.mech.kobe-u.ac.jp/~yashiro

    • Related Report
      2009 Annual Research Report

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Published: 2009-04-01   Modified: 2016-04-21  

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