• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Predictive atomistic and electronic modeling of stress corrosion phenomena of materials

Research Project

Project/Area Number 25630013
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Materials/Mechanics of materials
Research InstitutionOsaka University

Principal Investigator

Ogata Shigenobu  大阪大学, 基礎工学研究科, 教授 (20273584)

Co-Investigator(Kenkyū-buntansha) KIMIZUKA HAJIME  大阪大学, 基礎工学研究科, 准教授 (60467511)
WAKEDA MASATO  大阪大学, 基礎工学研究科, 助教 (00550203)
Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2015: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2014: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2013: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywords腐食 / 電子論 / 原子論 / 応力 / モデリング / 加速分子動力学法 / 高速モンテカルロ法 / 酸化 / 析出 / フェーズフィールド法 / ナノワイヤー / 粒界 / 破壊 / 銅 / マグネシウム / フェーズフィールド / 第一原理分子動力学法 / 時間加速手法 / 化学反応場 / 拡散場
Outline of Final Research Achievements

We developed modeling methods for studying atomistic details of the corrosion behavior of materials under finite stress condition. We achieved the following three objectives; (1) Demonstrate the impurity diffusion processes at surface and planner defects in materials using atomistic modeling with acceleration techniques, (2) Proposing the hydrogen induced cracking mechanism in iron using molecular dynamics simulation, (3) Clarifying the change of mechanical properties of nano-sized wire due to surface and grain boundary oxidation using molecular dynamics simulations.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (27 results)

All 2016 2015 2014 2013

All Journal Article (10 results) (of which Peer Reviewed: 10 results,  Acknowledgement Compliant: 4 results,  Open Access: 4 results) Presentation (17 results) (of which Int'l Joint Research: 4 results,  Invited: 11 results)

  • [Journal Article] Long-range intercluster interactions of solute nanoprecipitates in Mg-Y alloys: A first-principles study2016

    • Author(s)
      K. Matsubara, H. Kimizuka, S. Ogata
    • Journal Title

      Journal of Alloys and Compounds

      Volume: Vol. 657 Pages: 662-670

    • DOI

      10.1016/j.jallcom.2015.10.102

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical Prediction of Macroscopic Yield Strength for Fe Alloy Based on Atomistic Study2016

    • Author(s)
      新里 秀平, 譯田 真人, 尾方 成信
    • Journal Title

      Journal of the Japan Institute of Metals and Materials

      Volume: 80 Issue: 3 Pages: 197-205

    • DOI

      10.2320/jinstmet.J2015061

    • NAID

      130005127243

    • ISSN
      0021-4876, 1880-6880, 2433-7501
    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] From “smaller is stronger” to “size-independent strength plateau”: towards measuring the ideal strength of iron2015

    • Author(s)
      Wei-Zhong Han, Ling Huang, Shigenobu Ogata, Hajime Kimizuka, Zhao-Chun Yang, Christopher Weinberger, Qing-Jie Li, Bo-Yu Liu, Xi-Xiang Zhang, Ju Li, Evan Ma, Zhi-Wei Shan
    • Journal Title

      Advanced Materials

      Volume: 印刷中 Issue: 22 Pages: 3385-3390

    • DOI

      10.1002/adma.201500377

    • Related Report
      2015 Annual Research Report 2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Atomistic investigation of the vacancy-assisted diffusion mechanism in Mg ternary (Mg-RE-M) alloys2015

    • Author(s)
      M. Fronzi, H. Kimizuka, S. Ogata
    • Journal Title

      Computational Materials Science,

      Volume: 98 Pages: 76-82

    • DOI

      10.1016/j.commatsci.2014.10.053

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Atomistic Study on Medium-Range Order Structures in Amorphous Metals2015

    • Author(s)
      譯田真人, 渋谷陽二, 尾方成信
    • Journal Title

      Journal of the Society of Materials Science, Japan

      Volume: 64 Issue: 3 Pages: 156-162

    • DOI

      10.2472/jsms.64.156

    • NAID

      130004749942

    • ISSN
      0514-5163, 1880-7488
    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Two-Dimensional Ordering of Solute Nanoclusters at a Close-Packed Stacking Fault: Modeling and Experimental Analysis2014

    • Author(s)
      H. Kimizuka, S. Kurokawa, A. Yamaguchi, A. Sakai, S. Ogata
    • Journal Title

      Scientific Reports

      Volume: 4 Issue: 1

    • DOI

      10.1038/srep07318

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] 鉄中固溶水素および炭素原子の拡散ダイナミクス2014

    • Author(s)
      尾方成信
    • Journal Title

      ふぇらむ

      Volume: 19 Pages: 745-750

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Effect of alloying elements on in-plane ordering and disordering of solute clusters in Mg-based long-period stacking ordered structures: A first-principles analysis2013

    • Author(s)
      H. Kimizuka, M. Fronzi, S. Ogata
    • Journal Title

      Scripta Materialia

      Volume: 69(8) Issue: 8 Pages: 594-597

    • DOI

      10.1016/j.scriptamat.2013.07.003

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Predicting Atomic Arrangement of Solute Clusters in Dilute Mg Alloys2013

    • Author(s)
      H. Kimizuka, S. Ogata
    • Journal Title

      Materials Research Letters

      Volume: 1(4) Issue: 4 Pages: 213-219

    • DOI

      10.1080/21663831.2013.838705

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] "Conjugate Channeling" Effect in Dislocation Core Diffusion : Carbon Transport in Dislocated BCC Iron2013

    • Author(s)
      Akio Ishii, Ju Li and Shigenobu Ogata
    • Journal Title

      PLOS ONE

      Volume: 8 Issue: 4 Pages: e60586-e60586

    • DOI

      10.1371/journal.pone.0060586

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] Atomistic understanding and prediction of alloying effect of Si on yield strength of steel2015

    • Author(s)
      Shuhei Shinzato, Masato Wakeda, Hajime Kimizuka and Shigenobu Ogata
    • Organizer
      Materials Research Society (MRS) 2015 Fall Meeting
    • Place of Presentation
      米国・ボストン
    • Year and Date
      2015-11-29
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First principles study on the effect of substitutional solute atom on screw dislocation properties in bcc Iron2015

    • Author(s)
      Masato Wakeda, Shigenobu Ogata
    • Organizer
      International Workshop on Multiscale Computations on Mechanical Properties
    • Place of Presentation
      東北大学
    • Year and Date
      2015-10-13
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Modeling of deformation of HCP titanium and magnesium2015

    • Author(s)
      Shigenobu Ogata, Nobuhiro Tsuji, Junping Du, Yunjiang Wang
    • Organizer
      International workshop on materails behavior at the micro- and nano-scale
    • Place of Presentation
      中国・西安交通大学
    • Year and Date
      2015-06-01
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Accelerated molecular dynamics study of grain boundary motion and dislocation nucleation from grain boundary2015

    • Author(s)
      Shigenobu Ogata, Akio Ishii, Yunjiang Wang, Junping Du
    • Organizer
      12th International Conference on the Mechanical Behavior of Materials
    • Place of Presentation
      ドイツ・カールスルーエ
    • Year and Date
      2015-05-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 面欠陥を有する銅結晶の酸化と破壊の分子動力学計算2015

    • Author(s)
      桐原圭吾, 新里秀平, 石井明男, 譯田真人, 君塚肇, 尾方成信
    • Organizer
      日本機械学会 関西学生会平成26年度学生員卒業研究発表講演会
    • Place of Presentation
      京都大学桂キャンパス
    • Year and Date
      2015-03-14
    • Related Report
      2014 Research-status Report
  • [Presentation] Adaptive-boost molecular dynamics simulation of thermally activated motions of crystal imperfections2014

    • Author(s)
      S.Ogata, A.Ishii, Y-.J. Wang
    • Organizer
      The 9th General Meeting of ACCMS-VO
    • Place of Presentation
      Okinawa, Japan
    • Year and Date
      2014-12-19 – 2014-12-21
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 金属材料における拡散と変形の原子論的解析2014

    • Author(s)
      尾方成信
    • Organizer
      CMRI研究会
    • Place of Presentation
      東北大学金属材料研究所
    • Year and Date
      2014-11-11
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Role of intra- and intercluster interactions in solute ordering in dilute Mg alloys: A first-principles study2014

    • Author(s)
      H. Kimizuka, K. Matsubara, and S. Ogata
    • Organizer
      2nd International Conference of Young Researchers on Advanced Materials (IUMRS-ICYRAM2014)
    • Place of Presentation
      Haikou, China
    • Year and Date
      2014-10-24 – 2014-10-29
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Mg基LPSO構造における溶質クラスタの自己組織化と2次元規則化の非経験的モデリング2014

    • Author(s)
      君塚肇
    • Organizer
      日本金属学会2014年秋期講演大会・公募シンポジウムS6「シンクロ型LPSO構造の形成メカニズム」
    • Place of Presentation
      名古屋大学
    • Year and Date
      2014-09-24
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 原子論的手法に基づくLPSO型Mg合金における化学的秩序構造の予測2014

    • Author(s)
      君塚肇
    • Organizer
      軽金属学会関西支部・関西軽金属サマースクール
    • Place of Presentation
      大阪大学
    • Year and Date
      2014-09-17
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Atomistic Prediction of Solute Hardening and Softening in Fe-Si Alloys2014

    • Author(s)
      Masato Wakeda, Hajime Kimizuka and Shigenobu Ogata
    • Organizer
      IUMRS-ICA 2014
    • Place of Presentation
      Fukuoka, Japan
    • Year and Date
      2014-08-24 – 2014-08-30
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 第一原理計算による構造予測―LPSO相の安定性と規則度―2014

    • Author(s)
      君塚肇
    • Organizer
      第42回薄膜・表面物理セミナー「構造物性解明へ向けたミクロ.マクロ計測の最前線」(応用物理学会)
    • Place of Presentation
      東京大学
    • Year and Date
      2014-07-25
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 侵入型固溶原子の転位芯高速拡散経路の原子論的研究2013

    • Author(s)
      石井明男, 尾方成信, Ju Li
    • Organizer
      日本金属学会2013年秋期講演大会
    • Place of Presentation
      金沢大学、石川県
    • Related Report
      2013 Research-status Report
  • [Presentation] Prediction of solute-atom clusters segregated in Mg-based ternary alloys from first-principles2013

    • Author(s)
      Hajime Kimizuka, Marco Fronzi, and Shigenobu Ogata,
    • Organizer
      International Conference on Processing & Manufacturing of Advanced Materials
    • Place of Presentation
      Las Vegas, USA
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 加速モンテカルロ法によるMg合金における短範囲規則構造の予測的評価2013

    • Author(s)
      君塚肇, Marco Fronzi, 尾方成信
    • Organizer
      日本材料学会第18回分子動力学シンポジウム
    • Place of Presentation
      東京工業大学、東京都
    • Related Report
      2013 Research-status Report
  • [Presentation] Atomistic Monte Carlo modeling of concentrated Mg-TM-RE alloys based on first-principles calculations2013

    • Author(s)
      Hajime Kimizuka, Marco Fronzi, and Shigenobu Ogata,
    • Organizer
      The 8th Pacific Rim International Congress on Advanced Materials and Processing
    • Place of Presentation
      Hawaii, USA
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Atomistic Modeling of Solute Atom Effect on Mechanical Properties of Steel2013

    • Author(s)
      Shigenobu Ogata
    • Organizer
      The 8th Pacific Rim International Congress on Advanced Materials and Processing
    • Place of Presentation
      Hawaii, USA
    • Related Report
      2013 Research-status Report
    • Invited

URL: 

Published: 2014-07-25   Modified: 2019-07-29  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi