Nanodopant Analysis via Multiscale Numerical Method

2009 Fiscal Year Self-evaluation Report

• Project Area: Nano Materials Science for Atomic Scale Modification
• Project/Area Number: 19053007
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Okayama University
• Principal Investigator: TSURUTA Kenji Okayama University, 大学院・自然科学研究科, 准教授 (00304329)
• Project Period (FY): 2007 – 2011
• Keywords: マルチスケール手法 / ナノ材料 / 格子欠陥 / 機能元素 / 構造・機能材料

Research Abstract

本研究課題では,大規模電子状態計算法,古典分子動力学法,粗視化粒子法,Phase-field法,FDTD法並びに異なる計算手法のハイブリッド化技術を高度化・汎用化させ,さらにそれらをシームレスに統合することにより,ナノ領域に局在する機能元素がマクロ物性に及ぼす影響を定量的に予測する新たな計算材料科学パラダイムを構築する。

Research Products

• [Journal Article] A simple dynamical scale-coupling method for concurrent simulation of hybridized atomistic/coarse-grained-particle system (2010)
  • Author(s): R. Kobayashi, T. Nakamura, S. Ogata
  • Journal Title: Int. J. Numer. Meth. Engng, Early View
  • Peer Reviewed
• [Journal Article] Classical and Hybrid Density-Functional /Classical Molecular Dynamics Study of Dislocation Core in Alumina Ceramic (2009)
  • Author(s): K. Tsuruta, T. Koyama, S. Ogata
  • Journal Title: Materials Transaction Vol.50,No.5 Pages: 1015-1018
  • Peer Reviewed
• [Journal Article] Phase-field modeling of microstructure evolutions in magnetic materials (2008)
  • Author(s): T. Koyama
  • Journal Title: Science and Technology of Advanced Materials 9,1 Pages: 013006
  • Peer Reviewed
• [Presentation] Hybrid Quatum / Classical Approaches to Nano- and Meta-Materials (2009)
  • Author(s): K. Tsuruta
  • Organizer: (Keynote Lecture), International Conference on Computational & Experimental Engineering and Sciences(ICCES'09)
  • Place of Presentation: Phuket, Thailand
  • Year and Date: 2009-04-08
• [Presentation] 機能元素のナノ材料科学に対するマルチスケール計算科学的アプローチ (2009)
  • Author(s): 鶴田健二
  • Organizer: 日本金属学会2009年春期講演大会
  • Place of Presentation: 東京工業大大岡山キャンパス(基調講演)
  • Year and Date: 2009-03-29