Information-Analytical System for Inorganic Compounds Design

Abstract:

A system for computer-assisted design of inorganic compounds, with an integrated complex of databases for the properties of inorganic substances and materials including

  • DB for the properties of inorganic compounds,
  • DB for the properties of chemical elements,
  • DB for phase diagrams of semiconductor systems,
  • DB for the properties of acousto-optical, electro-optical, and nonlinear optical substances, and
  • DB for the forbidden band width of inorganic substances,
  • a subsystem for the data analysis, based on computer training,
  • a knowledge base,
  • a predictions base, and
  • a managing subsystem, has been developed.

The methodology of integration of software products for data analysis, built upon different computer training algorithms, has been devised. In many instances the employment of the developed system makes it possible to predict new inorganic compounds and estimate various properties of those without experimental synthesis. 

The results of this information-analytical system application to the computer-assisted design of inorganic compounds promising for the search for new materials for electronics are presented.

Section:
Time: Tuesday, October 30, 2012 - 11:00 to 11:30

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