Machine Learning Accelerated First Principles Predictions Of The Stability And Mechanical Properties Of L12 Strengthened Cobalt Based Superalloys

As promising next-generation candidates for applications in aero-engines, L12-strengthened cobalt (Co)-based superalloys have attracted extensive attention. However, the L12 strengthening phase in first-generation Co-Al-W-based superalloys is metastable, and both its solvus temperature and mechanical properties still need improvement. Therefore, it is necessary to discover new L12-strengthened Co-based superalloy systems with a stable L12 phase by exploring the effect of alloying elements on their stability. Traditional first-principles calculations are capable of providing the crystal structure and mechanical properties of the L12 phase doped by transition metals but suffer from low efficiency and relatively high computational costs. The present study combines machine learning (ML) with first-principles calculations to accelerate crystal structure and mechanical property predictions, with the latter providing both the training and validation datasets. Three ML models are established and trained to predict the occupancy of alloying elements in the supercell and the stability and mechanical properties of the L12 phase. The ML predictions are evaluated using first-principles calculations and the accompanying data are used to further refine the ML models. Our ML-accelerated first-principles calculation approach offers more efficient predictions of the crystal structure and mechanical properties for Co-V-Ta- and Co-Al-V-based systems than the traditional counterpart. This approach is applicable to expediting crystal structure and mechanical property calculations and thus the design and discovery of other advanced materials beyond Co-based superalloys.

Superalloys are unique high-temperature materials used in gas turbine engines, which display excellent resistance to mechanical and chemical degradation. This book introduces the metallurgical principles which have guided their development. Suitable for graduate students and researchers, it includes exercises and additional resources at www.cambridge.org/9780521859042.

This book provides a systematic and comprehensive description of high-entropy alloys (HEAs). The authors summarize key properties of HEAs from the perspective of both fundamental understanding and applications, which are supported by in-depth analyses. The book also contains computational modeling in tackling HEAs, which help elucidate the formation mechanisms and properties of HEAs from various length and time scales.

This technical meeting will focus on Alloy 718 and Superalloys in this class relative to alloy and process development, production, product applications, trends and the development of advanced modeling tools. The symposium provides an opportunity for authors to present technical advancements relative to a broad spectrum of areas while assessing their impact on related fields associated with this critical alloy group. There are continuing innovations relative to these alloys as well as novel processing techniques which continue to extend applications in very challenging environments ranging from corrosion resistance in the deep sea to high-stressed space applications.

Machine learning methods have lowered the cost of exploring new structures of unknown compounds, and can be used to predict reasonable expectations and subsequently validated by experimental results. As new insights and several elaborative tools have been developed for materials science and engineering in recent years, it is an appropriate time to present a book covering recent progress in this field. Searchable and interactive databases can promote research on emerging materials. Recently, databases containing a large number of high-quality materials properties for new advanced materials discovery have been developed. These approaches are set to make a significant impact on human life and, with numerous commercial developments emerging, will become a major academic topic in the coming years. This authoritative and comprehensive book will be of interest to both existing researchers in this field as well as others in the materials science community who wish to take advantage of these powerful techniques. The book offers a global spread of authors, from USA, Canada, UK, Japan, France, Russia, China and Singapore, who are all world recognized experts in their separate areas. With content relevant to both academic and commercial points of view, and offering an accessible overview of recent progress and potential future directions, the book will interest graduate students, postgraduate researchers, and consultants and industrial engineers.

The 14th International Symposium on Superalloys (Superalloys 2020) highlights technologies for lifecycle improvement of superalloys. In addition to the traditional focus areas of alloy development, processing, mechanical behavior, coatings, and environmental effects, this volume includes contributions from academia, supply chain, and product-user members of the superalloy community that highlight technologies that contribute to improving manufacturability, affordability, life prediction, and performance of superalloys.