| Co-Investigator(Kenkyū-buntansha) |
KISELYOVA N.n. A.A.Baikov Inst.of Metallurgy, Russian Academy of Sci.Mosrau, Russian Federation, バイコフ国立治金研究所, 主任研究員
DELI Heng 中国, 清華大学材料研究所, 所長
RABE K.m. Dept.of Applied Physics, Yale Univ., U.S.A.Prof., エール大学応用物理, 教授
CHELIKOWSKY J.r. Dept.of Chemical Engineering & Materials Science, Minnesota Supercomputer Inst.,, ミネソタ大学スーパーコンピュータ研究所, 教授
PETTIFOR D.g. Dept.of Materials, Univ.of Oxford, U.K.Prof., オックフォード大学, 教授
MCCARTHY J.l. Lawrence Berkeley Lab., Univ.of California, U.S.A.Senior Research Specialist, ローレンスバークレイ研究所, 主任研究員
VILLARS P. Intermetallic Phases Databank, Switzerland Representative, Research Specialist., ビラス金属間化合物, 代表研究員
RODGERS J.r. National Research Council Canada, Senior Research Specialist., 科学技術情報研究所, 主任研究員
SEKIMURA N. The Univ of Tokyo, Faculty of Eng., Associate Prof., 工学部, 助教授 (10183055)
LI Heng-de Inst.of Materials Sci.and Eng., Tsinghua Univ.Beijing.China.Head.
LI HengーDe 清華大学, 材料研究所 (中国), 所長
RABE K.M. エール大学, 応用物理 (アメリカ), 教授
CHELIKOESKY J.R. ミネソタ大学, スーパーコンピュータ研究所 (アメリカ), 教授
HENG De Li 中国, 清華大学・材料研究所, 所長
W Andreoni スイス, IBM研究所, 主任研究員
K Rabe 米国, エール大・応用物理, 教授
J R Chelikow 米国, ミネソタ大・スーパーコンピュータ研究所, 教授
A D Mighell 米国, NIST, 結晶データ部長
J McCarthy 米国, ローレンスバークレイ研究所, 主任研究員
P Villars スイス, ビラス金属間化合物研究所, 代表研究員
J R Rodgers カナダ, (カナダ学術会議)科学技術情報研究所, 主任研究員
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| Budget Amount *help |
¥6,900,000 (Direct Cost: ¥6,900,000)
Fiscal Year 1994: ¥2,900,000 (Direct Cost: ¥2,900,000)
Fiscal Year 1993: ¥2,800,000 (Direct Cost: ¥2,800,000)
Fiscal Year 1992: ¥1,200,000 (Direct Cost: ¥1,200,000)
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| Research Abstract |
This project is a proposal to generate a "virtual laboratory" by showing an exemplar of intelligent integration of different computerized resources for materials design through computer network. This exemplar of virtual laboratory is an computational environment where we can share different levels of information for solution, materials design, materials selection, maintenance of artifacts, life cycle assessment and many future issues through computer networks.
The basic idea of materials design in this project is to prepare windows which confine solutions for each design requirement and preferably covers the materials complexity and diversity. Several approaches have been proposed, namely, first principles approaches, structure map approaches, functional maps, mechanism maps and sequences of material development experiences described by a set of production rules. In the process of integration methods will be needed to quickly and efficiently manage the growth, merge and perusal of mater
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ials information. Furthermore, methods to identify extrinsic relations of significance will become mandatory to extract essential relations for each design problem.
All the possibilities that may prepare seductive computational environments for materials design are evaluated and as a set of core nodes for it, we select a library for first principles and calculated data of elements to predict electronical structures for different materials, crystallographic data bases, potential databases, microstructural databases and materials properties databases. How to connect data and knowledge between different structural layrs are illustrated in the activity of deriving and evaluating of interatomic potentials. This procedure shows the interactions between different knowledge bases to articulate suitable abstraction/parameterization to increase a predictability as well as an efficiency of calculation in materials design.
The big issue that comes after integration of different data and knowledge concerns the quality of collected information. In order to deal with this issue browsers with respect to time and space is developed as a prototype, where how to acquire knowledge through rescaling, rearrangement and pattern matching for classification is discussed and partly implemented as as system. This issue becomes serious in dealing with dynamic microstructural changes and basic concepts on time and space are analyzed and taken into accounts for a specification of the prototype system. Less
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