Thermodynamic and Kinetic Theory of Structural Transformations in Metal and Ceramics Systems

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9503595 Khachaturyan The objective of this project is to develop a set of numerical methods which can be efficiently used in the microstructure (and thus physical property) control of multiphase advanced materials, with the potential use in intelligent design and processing of materials with phase transformations. The theory and the corresponding simulation models incorporating the transformation-induced strain are expected to be advanced to a point where three- dimensional numerical modeling is able to (i) realistically characterize and predict the microstructure evolution during the processing, (ii) test different models, and (iii) obtain insight into the details of atomic mechanisms of structure formation. Emphasis will be placed on Ni-based superalloys, zirconium oxide, and displacive transformations. %%% This project supports the continuing work of one of the leading materials theorists in America. The Principal Investigator has adapted his analytic theory into computational codes which model the development of microstructure during phase transformations. Materials properties are closely related to the structure on the micrometer scale, so it is desirous to understand how to produce such microstructures so that materials can be designed with properties of interest. In this project the Principal Investigator will extend his work from two- dimensional modeling to three dimensions. He will apply his simulations to a variety of materials of importance which can, in some circumstances, be compared with experimental microstructures. ***