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

小行星9503595 该项目的目标是开发一套数值方法，可以有效地用于多相先进材料的微观结构（从而物理性能）控制，具有智能设计和相变材料加工的潜在用途。 结合相变诱导应变的理论和相应的模拟模型预计将被推进到三维数值建模能够（i）真实地表征和预测加工期间的微观结构演变，（ii）测试不同的模型，以及（iii）获得对结构形成的原子机制的细节的洞察的程度。 重点将放在镍基高温合金，氧化锆，和位移转换。 该项目支持美国领先的材料理论家之一的持续工作。 首席研究员已经将他的分析理论应用到计算代码中，该代码模拟了相变过程中微观结构的发展。 材料性能与微米尺度的结构密切相关，因此希望了解如何产生这样的微结构，以便可以设计具有感兴趣性能的材料。 在这个项目中，主要研究者将把他的工作从二维模型扩展到三维模型. 他将把他的模拟应用于各种重要的材料，在某些情况下，这些材料可以与实验微观结构进行比较。 ***

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. ***