Rapid Deployment of Thermodynamic Capability for Integrated Computational Materials Engineering

CompuTherm, LLC proposes to develop innovative new generation software based on the CALPHAD method. This new software, named Pandat-Pro, will be built upon CompuTherms current Pandat software. The significant advances of Pandat-Pro are: (1) Bayesian analysis will be introduced to perform error analysis for both the optimized model parameters and the simulated properties; (2) a database management system will be developed to manage variety types of experimental data; (3) a novel optimization module will be implemented to automate and accelerate the process of thermodynamic database development; (4) advanced thermodynamic models will be adopted to develop more reliable thermodynamic databases with better extensibility. In Phase I, individual software modules have been developed and applied to the Ni-Al-Cr system to examine the feasibility of the proposed approach. A full functioning software package for multi-component system will be developed in Phase II. This new software will overcome the limitations of the current available software packages, and fully acknowledge the potential of the CALPHAD approach for rapid deployment of thermodynamic capability. Successful completion of this work will provide Air Force, other DoD agencies, government labs, and private sectors with an easy to use tool for ICME applications.