Proj
J-GLOBAL ID:200904059975912519  Research Project code:0250001940 Update date:Dec. 24, 2002

Research on basic generation of functions: Theory on substances and basic analysis: Simulation for crystal growth in lattices of multi-composite oxides

機能発現基礎に関する研究 物質理論・基礎解析 多成分酸化物格子の結晶成長シミュレーション
Study period:2000 - 2001
Organization (1):
Investigating Researcher (1):
Research overview:
Forming lattices of multi-composite oxides has been founded on the lattice formation technology at the level of artificial atomic layer. For theoretical design, understanding of the lattice formation process and of crystal growth mechanism is absolutely essential. In current circumstances, however, almost no theoretical calculation program enabling simulation for crystal growth processes in oxide lattices has globally been available. In the process of crystal growing for the complex system composed of many components, regeneration of the dynamics in electron shifts and chemical reaction is needed. We have developed a simulator for crystal growing in accordance with algorism of high-speed quantum molecule dynamics based on Tight-Binding theory independently conceived by ourselves. More over, we have developed the method of hybrid high-speed quantum molecule dynamics which hybridized the said method and the one of classical molecular dynamics. Also, applying the simulator for crystal growing based on the method of high-speed quantum molecule dynamics mentioned above, through conducting simulation for crystal growing in the system accompanied by electron shifts and chemical reaction, we have studied the adaptability and efficacy of the developed program.
Keywords (3):
method of high-speed quantum molecule dynamics ,  lattice of oxides ,  crystal growing
Project name: Science and technology in substances and materials: Study on creation for the new functional materials composed of harmonized functional oxides
Project Organization (1):
  • Materials Engineering Laboratory, National Institute for Materials Science
Researcher representative of the project  (1):
  • TACHIKI Akira
Research program: Special Coordination Funds for Promoting Science and Technology
Ministry with control over the research :
Ministry of Education, Culture, Sports, Science and Technology
Research budget: 2001: \3,200,000

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