DMREF: Accelerating the Design and Synthesis of Multicomponent, Multiphase Metallic Single Crystals

University Of California-Santa Barbara, Santa Barbara CA

Investigators

Abstract

NON-TECHNICAL: Unprecedented advances in computational capabilities, advanced characterization techniques and the ability to generate and harness large-scale data enable new pathways for the design and synthesis of a broad array of advanced materials systems. However, critical gaps exist in the infrastructure for multiphase, multicomponent metallic materials, where the design space is extraordinarily large and synthesis processes are complex and expensive. A multidisciplinary UCSB team will develop an integrated framework for design of multicomponent, multiphase single crystal alloys. Novel complementary computational and experimental tools developed will be integrated with existing tools to address fundamental barriers that challenge the design and synthesis of a new class of L12-strengthened cobalt-base alloys. The emerging class of alloys promises to positively impact the temperature capability and efficiency of a broad array of high temperature propulsion and energy systems. The program will develop new capabilities that substantially enhance the iterative feedback process between design, characterization and synthesis, rapidly expanding the knowledge base for this new class of materials. TECHNICAL: New coordinated experimental and computational tools will be developed and deployed for discovery of new Co-base single crystal compositions. The technical developments that will enable this approach include: 1) A self-consistent thermodynamic framework for alloy design that rigorously couples first principles calculations, multicomponent thermodynamics, internal stresses and diffusion in these solid systems. 2) New parallelized, sharp interface computational methods that can predict the behavior of multicomponent alloys in a single crystal growth environment. 3) New approaches for rapid 3D characterization of the material structure and parallel computational tools that predict structure evolution in 3D. 4) Tools for prediction of basic substrate mechanical properties and rapid characterization of mechanical properties. The experimental and computational tools developed in this program will be broadly applicable to the development of multicomponent metallic alloys in other domains. Additionally, computational tools, thermodynamic, kinetic data and 3-D data will be transferred to industry and broadly shared through a variety of data and software hubs.