ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Materials by design®: Developing and deploying novel high performance alloys using integrated computational materials engineering

Date: 02.05.2016
Time: 10:50 a.m.
Place: ICAMS Advanced Discussions 2016, Bochum, Germany

Nicholas Hatcher, QuesTek Innovations LLC, Evanston, USA
Jason Sebastian, QuesTek Innovations LLC, Evanston, USA
James Saal, QuesTek Innovations LLC, Evanston, USA
Gregory Olson, Materials Science and Engineering, Northwestern University, Evanston, USA

QuesTek Innovations LLC (Evanston, IL, USA) has utilized its Materials by Design® technologies and its Integrated Computational Materials Engineering (ICME)-based methods to successfully design, develop and insert four new Ferrium® high-performance gear and structural steels (Ferrium C61, C64, M54, and S53™) that are now commercially available (with AMS and/or MMPDS handbook specifications). These steels and other higher performance alloys were designed and developed using ICME modeling methodologies and tools (e.g., CALPHAD databases, solidification models, strength models, etc.) and advanced characterization techniques (e.g., atom probe tomography [APT]) to calibrate and extend computational models and databases. These foundational ICME methods have been augmented with electronic structure and atomistic approaches to extend materials design capabilities such as the use of grain boundary cohesion calculations to enable the design of enhanced SCC resistance in “Quantum Steel.” More recently, QuesTek has developed several DFT-based ICME methods such as high-throughput DFT database searches for precipitate strengthening phases and targeted calculations of ternary special quasi-random structures (SQSs) for high-entropy alloy predictions. These tools are integrated into multi-scale methods to explore new materials 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. These efforts provide pathways to novel, fully optimized alloys using the Accelerated Insertion of Materials (AIM) methodology within ICME.

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