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

2010 Fiscal Year Final Research Report

• 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
• Keywords: 材料設計 / プロセス / 物性 / 評価

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
  • 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
  • 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] 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] (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
• [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