Rapid Development of Thermodynamic Capability for Integrated Computational Materials Engineering

ABSTRACT: CompuTherm, LLC proposes a pilot project to develop an innovative modeling tool for rapid deployment of thermodynamic capability for Integrated Computational Materials Engineering (ICME). To be developed on the basis of CompuTherms current capability, Pandat software, the proposed modeling tool represents the next generation of CALPHAD software. The significant advances of the proposed modeling tool are threefold: (1) a subroutine based on Bayesian method will be implemented to consider the errors of the experimental data, which propagate to the thermodynamic model parameters, and eventually to the predicted properties; (2) a novel optimization module, which includes a system for experimental data management and an automated optimizer, will be developed to accelerate the process of thermodynamic database development; (3) advanced thermodynamic models will be adopted to develop more accurate thermodynamic databases with better extendibility. In Phase I, a prototype modeling tool targeting a ternary system will be developed to examine the feasibility of the proposed approach, while a full functioning software package for multi-component systems will be developed in Phase II. The final product will be an easy to use tool for DoD, other federal agencies, and private sectors to develop their own ICME applications.; BENEFIT: Understanding the phase stability of a multi-component system is an essential part for alloy design and process development. The CALPHAD method for calculating phase diagrams of multi-component systems is therefore fundamentally important for the development of Integrated Computational Materials Engineering (ICME) tools. Current generation CALPHAD software packages have been applied to many technically important alloys containing more than 10 components. Although successful, the weaknesses of these software packages have limited further extension and application of the CALPHAD approach. Developing and maintaining a multi-component database is costly and time-consuming due to the current software limitations. The proposed next generation CALPHAD modeling tool has significant advantages over those currently available tools. Successful completion of the proposed work will provide US Air force, other federal agencies, industrial companies, government laboratories and research institutes with a user-friendly tool for rapid deployment of thermodynamic capability for ICME. The linkage of the modeling tool to be developed in this work with other physics-based tools, microstructural evolution prediction tools, and property prediction tools will certainly extend the current CALPHAD capability and lead to the development of more powerful ICME tools.