Coupled thermal analysis and thermodynamic modeling research for advanced computer-aided materials design

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There is, as yet, no rigorous approach to select a group of elements to create a material with specified properties. However, in order to examine the possibilities of any combination of elements, thermodynamic information is undoubtedly the first step. Even though thermodynamics is fundamental to the understanding and design of materials, hard data and comprehensive models are in very short supply. However, in recent years, with the improvement of computational techniques and software, design of materials based on, or facilitated by, thermodynamic principles has gained much ground. Moreover, thermodynamic approaches to optimize materials processing has also gained considerable ground, and will continue to penetrate the industry. In order to develop a rational approach to materials and materials processing design, knowledge of thermodynamic properties of advanced materials must accelerate. Improved thermodynamic modeling based on newly acquired thermodynamic data is also required. In spite of its significance, however, since phase diagram measurement is expensive and time-consuming, systematic experimental studies have rarely been performed in recent years. Only very limited materials systems of perceived major industrial interest are currently being investigated experimentally. Therefore, new innovative methodology must be invented in order to continue the thermodynamic research on new materials pace with the advance of materials. In this work, thermodynamic research for new materials such as fuel cell materials, bio-medical glasses, aerospace materials and light alloys will be carried out using an innovative coupled thermal analysis experiment and thermodynamic modeling method. As a result of the research, an invaluable computerized thermodynamic database will be compiled. This database will be used for advanced computer-aided material design and process analysis, which will drastically reduce the experimental expense and time to develop advanced materials. The research will be of benefit to a wide range of areas, including fuel cell, bio-medical engineering, aerospace, electronics, light alloys, chemical processing, glasses, ceramics and nuclear.