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

• Project/Area Number: 21760078
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Materials/Mechanics of materials
• Research Institution: Kobe 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: ¥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.

Research Products

• [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
  • 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
  • Peer Reviewed
• [Journal Article] The Effects of Structure Orientation on the Growth of Fe2B Boride by Multi-Phase-Field Simulation (2010)
  • Author(s): R.D.Ramdan, T.Takaki, K.Yashiro, Y.Tomita.
  • Journal Title: Materials Transactions Vol.51, No.1 Pages: 62-67
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Simulation of Polyethylene under Cyclic Loading : Effect of Loading Condition and Chain Length (2010)
  • Author(s): K.Yashiro, F.Jie, M.Naito, S.Ueno.
  • Journal Title: International Journal of Mechanical Sciences Vol.52 Pages: 136-145
  • Peer Reviewed
• [Journal Article] Molecular dynamics simulation of polyethylene under cyclic loading : Effect of loading condition and chain length (2010)
  • Author(s): Kisaragi Yashiro
  • Journal Title: International Journal of Mechanical Sciences Volume: 52 Pages: 136-145
  • Peer Reviewed
• [Journal Article] The Effect of Structure Orientation on the Growth of Fe2B Boride by Multi-Phase-Field Simulation (2010)
  • Author(s): Raden Dadan Ramdan
  • Journal Title: Materials Transactions Volume: 51 Pages: 62-67
  • 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
  • Peer Reviewed
• [Journal Article] Local Lattice Instability Analysis on Amorphous Metals : Switching between Stable and Unstable Atoms (2010)
  • Author(s): Masaomi Nishimura
  • Journal Title: Journal of Solid Mechanics and Materials Engineering Volume: 4 Pages: 1550-1562
  • Peer Reviewed
• [Journal Article] Molecular dynamics simulation of polyethylene under cyclic loading : Effect of loading condition and chain length (2010)
  • Author(s): Kisaragi Yashiro
  • Journal Title: International Journal of Mechanical Sciences 52 Pages: 136-145
  • Peer Reviewed
• [Journal Article] The Effect of Structure Orientation on the Growth of Fe2B Boride by Multi-Phase-Field Simulation (2010)
  • Author(s): Raden Dadan Ramdan
  • Journal Title: Materials Transactions 51 Pages: 62-67
  • 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
  • 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
  • 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
  • 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
• [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
• [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
• [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
• [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
• [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
• [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
• [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
• [Presentation] Molecular dynamics and discrete dislocation dynamics study on dislocation-precipitate interaction in Ni-based superalloys (2010)
  • 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
• [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
• [Remarks] ホームページ等
  • URL: http://mm4.scitec.kobe-u.ac.jp/
• [Remarks] 論文データベース
  • URL: http://mm4.scitec.kobe-u.ac.jp/SMLDB/smljp.php
• [Remarks] 学術講演データベース
  • URL: http://mm4.scitec.kobe-u.ac.jp/SMLDB/smlpp.php
• [Remarks]
  • URL: http://mm4.scitec.kobe-u.ac.jp/~yashiro
• [Remarks]
  • URL: http://solid.mech.kobe-u.ac.jp/~yashiro