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Computational materials design using artificial intelligence methods
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DOI：10.1016/S0925-8388(98)00606-9.png)
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Abstract
En 中文
Problems associated with the design of new materials can be divided into the search for new materials with predefined properties, and the search for optimum processing conditions for the production of new materials. We use artificial intelligence methods for solution of the first problem, which requires knowledge of values of the elements' properties for prediction. The comparison of predictions with experimental data shows that the average reliability of the prediction exceeds 80%. Several tables of predicted compounds are presented relative to predictions of the crystal structure type ThCr2Si2 for compounds with composition AB(2)Si(2) and A(11)B(111)F(5). For the solution to the second problem, we briefly discuss two methods we have used for optimizing the process for producing materials which have been predicted. (C) 1998 Elsevier Science S.A. All rights reserved.
Keywords:
pyramidal nets
materials design
materials property prediction
artificial intelligence
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