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Volume 12 Number 3 >

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Title: Application of Artificial Intelligence Methods to Computer Design of Inorganic Compounds
Authors: Kiselyova, Nadezhda
Keywords: Artificial Intelligence
Computer Design of Materials
Databases on Properties of Inorganic Materials
Information-Analytical System
Issue Date: 2005
Publisher: Institute of Information Theories and Applications FOI ITHEA
Abstract: In this paper the main problems for computer design of materials, which would have predefined properties, with the use of artificial intelligence methods are presented. The DB on inorganic compound properties and the system of DBs on materials for electronics with completely assessed information: phase diagram DB of material systems with semiconducting phases and DB on acousto-optical, electro-optical, and nonlinear optical properties are considered. These DBs are a source of information for data analysis. Using the DBs and artificial intelligence methods we have predicted thousands of new compounds in ternary, quaternary and more complicated chemical systems and estimated some of their properties (crystal structure type, melting point, homogeneity region etc.). The comparison of our predictions with experimental data, obtained later, showed that the average reliability of predicted inorganic compounds exceeds 80%. The perspectives of computational material design with the use of artificial intelligence methods are considered.
ISSN: 1313-0463
Appears in Collections:Volume 12 Number 3

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