PANDA - A Critical Tool for Rapid, Cost Effective Development of High Temperature Structural Materials

Computherm proposes to develop PANDA, an innovative and user-friendly computer program integrated with a thermodynamic database, to provide a significant new capability to rapidly determine multi-component phase diagrams needed to identify novel high-temperature structural materials. The lack of such capability has been a serious obstacle to the development of these materials. The traditional experimental approach to obtaining phase diagrams is costly and time consuming. While the current computational approach is more economical, existing programs are inefficient and difficult to use. These programs require the user to input initial values and to know ahead of time that a miscibility gap exists. Moreover, these programs fail to obtain the stable phase equilibria under extreme conditions. By contrast, PANDA utilizes novel computational methods and automatically calculates phase diagrams without any initial estimated values or the user's prior knowledge of miscibility gaps. These advantages, along with a user-friendly interface and integrated help, will allow materials scientists/engineers to rapidly obtain phase diagrams and related information required for high-performance materials development. In Phase I, Computherm proposes to demonstrate PANDA's capability with binaries and Nb-Ti-Si alloys, and then fully extend PANDA in Phase II to calculate phase diagrams for ternary and higher order systems for commercial applications.