Information-Analytical System for Design of New Inorganic Compounds

The principles of design of information-analytical system (IAS) intended for design of new inorganic compounds are considered. IAS includes the integrated system of databases on properties of inorganic substances and materials, the system of the programs of pattern recognition, the knowledge base and managing program. IAS allows a prediction of inorganic compounds not yet synthesized and estimation of their some properties.

Application of Artificial Intelligence Methods to Computer Design of Inorganic Compounds

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.

The Distributed System of Databases on Properties of Inorganic Substances and Materials

The principles of organization of the distributed system of databases on properties of inorganic substances and materials based on the use of a special reference database are considered. The last includes not only information on a site of the data about the certain substance in other databases but also brief information on the most widespread properties of inorganic substances. The proposed principles were successfully realized at the creation of the distributed system of databases on properties of inorganic compounds developed by A.A.Baikov Institute of Metallurgy and Materials Science of the Russian Academy of Sciences.