WinChem: A Tool for Evaluation of High-Temperature Structural Material Stability in Extreme Environments

CompuTherm, LLC proposes to develop WinChem, an innovative and user-friendly computer program integrated with a thermodynamic database, to provide a significant new capability to rapidly determine chemical equilibrium necessary to evaluate the stability of high-temperature structural materials under corrosive (generally oxidative) conditions. The lack of this capability has been an obstacle to the rapid assessment of the stability of these materials in a hostile gaseous environment. The traditional approach, simultaneously solving all competing chemical reactions by hand, is only feasible for simple systems. Current computer programs for calculating chemical equilibrium are inefficient and difficult to use, requiring user-input initial values and expert knowledge of the system under consideration. Moreover, these programs fail to obtain the stable chemical equilibrium under extreme conditions. By contrast, WinChem will utilize novel computational methods to avoid these problems, allowing materials scientists/engineers to rapidly obtain complex chemical equilibrium required for high-performance materials development. In Phase I, CompuTherm, LLC proposes to demonstrate WinChem's capability with systems containing up to three components, followed in Phase II by the expansion of that capability to the calculation of chemical equilibrium in systems with any number of components.