ICME 2023: ICME Design Tools: III
Program Organizers: Charles Ward, AFRL/RXM; Heather Murdoch, U.S. Army Research Laboratory

Tuesday 3:00 PM
May 23, 2023
Room: Caribbean IV
Location: Caribe Royale

Session Chair: James Saal, Citrine Informatics

3:00 PM
The Alloy Optimization Software (TAOS): Application to HEAs: Aurelien Perron¹; Brandon Bocklund¹; Vincenzo Lordi¹; ¹Lawrence Livermore National Laboratory
    High-entropy alloys (HEAs) are gaining attention as structural materials due to their promising properties from cryogenic to high temperatures. The enormous composition-space design offered by the intrinsic nature of HEAs (combinatorics) can be seen as a blessing: so many new possibilities!; and a curse: how to find a needle in a haystack? To drastically reduce trials and errors, thus cost and time to market, The Alloy Optimization Software (TAOS) will be presented with HEAs optimization as a case study. In a nutshell, TAOS is an easy-to-use automated alloy optimization software that runs on stand-alone computer. TAOS is the front-end (GUI) of a sophisticated tool that can handle high-dimension alloys, unconstrained and constrained optimization of extremely complex and non-smooth functions, and leverage the CALPHAD method and databases via commercial software compatibility (Thermo-Calc through either TC-Python or TQ-Interface) and open source software integration (PyCalphad: https://pycalphad.org).

3:20 PM
Digital Transformation of Materials Enabled and Accelerated by ICME: Jason Sebastian¹; ¹QuesTek Innovations LLC
     QuesTek is both a pioneer and market leader in Integrated Computational Materials Engineering (ICME). For over two decades, QuesTek has empowered innovators by resolving materials-related challenges by applying its Materials by Design® technology. In the course of service engagements, QuesTek has designed and helped deploy dozens of novel materials, including 22 patented alloys. Dr. Sebastian will focus on case studies demonstrating how QuesTek enabled major corporations, from materials producers to materials-intensive product manufacturers, achieve critical technological development by deploying its Materials by Design® expertise and delivered success for its clients. Success stories include Apple iWatch and Tesla/SpaceX revolutionary materials. A result of 20+ years of innovation, QuesTek is developing a digital materials design platform, ICMD®, packaged as a SaaS offering. ICMD® availability should significantly impact and expand the ICME marketplace, as QuesTek’s proprietary know-how will be widely available under license and subscription to materials producers, product manufacturers, federal agencies, and universities.

3:40 PM
Development of a Roadmap for Computational Materials-informed Qualification and Certification of Process Intensive Metallic Materials : Edward Glaessgen¹; Michael Gorelik²; ¹NASA Langley Research Center; ²Federal Aviation Administration
     NASA and the FAA established the Computational Materials (CM) for Qualification and Certification (Q&C) steering group comprised of representatives from industry, government regulatory and research organizations, and academia with the following goals: • Inform research and development investments made by U.S. industry and the U.S. government toward maturation of CM-based approaches for Q&C of process intensive metallic materials (PIM) including additive manufacturing. • Identify key considerations and enablers required to increase airworthiness / certifying authorities’ acceptance of CM methods use for Q&C of structural or flight-critical parts produced with PIM technologies. • Identify key CM technology gaps and maturation paths (in the context of Q&C applications). • Increase dialogue among stakeholder organizations. This presentation will summarize the technology and regulatory considerations that motivate this national effort, discuss progress and provide a summary and status of a multi-year roadmap that is being developed to guide technology development in this important area.

4:00 PM  Cancelled
An ICME Framework for Design of Hot-rolled Nb,Ti Microalloyed Steels: Surya Ardham¹; Akash Bhattacharjee¹; Sandeep Pusuluri¹; Srimannarayana Pusuluri¹; Harisankar R¹; Pravin Kumar¹; Sarbari Ganguly²; Yadvendra²; Appa Rao Chintha²; Monojit Dutta²; Gautham BP¹; Gerald Tennyson¹; ¹TCS research; ²Tata Steel
    High strength low alloy steels achieve their enhanced properties by a combination of microalloying and controlled thermomechanical processing. An integrated microstructure based in-silico framework has been developed to enable design of hot-rolled Nb,Ti micro alloyed steels. The integrated model suite captures the precipitation kinetics of Nb,Ti (C,N) and their impact on austenite recrystallization and phase transformation of ferrite in a hot strip mill. It comprises of a cellular automata model for austenite recrystallization, phase field model for austenite to ferrite phase transformation and FEM based micromechanics model for predicting the mechanical properties of the final microstructure. A multi-component equilibrium precipitate model is utilized to compute the precipitation kinetics of (Nb,Ti )(C,N) and their influence on the evolving microstructure across the processes. A parametric study is done to evaluate the effect of chemistry and process parameters to obtain the desired mechanical properties.