|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Density Functional Theory (DFT) Methods for Integrated Computational Materials Engineering (ICME)
||Jeff Doak, James E Saal, Jason T Sebastian, Greg B Olson, Nicholas B Hatcher
|On-Site Speaker (Planned)
Beginning with grain boundary cohesion calculations resulting in enhanced SCC resistance in “Quantum Steel”, QuesTek Innovations has developed several methods for applying DFT calculations to its Integrated Computational Materials Engineering (ICME) materials design process. This includes high-throughput DFT databases to search for precipitate strengthening phases and inoculant particles and targeted calculations of binary and ternary special quasi-random structures (SQSs). These tools are integrated into multi-scale methods including the construction and/or modification of a large CALPHAD (CALculation of PHAse Diagrams) thermodynamic databases. Applications of these techniques include the exploration of high entropy alloy (HEA) systems for industrial gas turbine components and strategic element replacements for costly Al3Sc precipitates in aluminum alloys, Co in steels, and rare-earth graphite inoculants in cast iron. Potential compositions are experimentally verified by lab-scale alloy synthesis and characterization. These efforts provide pathways to novel, fully optimized alloys using the Accelerated Insertion of Materials (AIM) methodology within ICME.
||Planned: A print-only volume