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

非技术性：计算能力、先进表征技术以及生成和利用大规模数据的能力的前所未有的进步，为设计和合成各种先进材料系统提供了新的途径。 然而，在多相、多组分金属材料的基础设施中存在关键差距，其中设计空间非常大，合成工艺复杂且昂贵。一个多学科UCSB团队将开发一个多组分、多相单晶合金设计的综合框架。开发的新型互补计算和实验工具将与现有工具相结合，以解决挑战新型L12强化钴基合金设计和合成的基本障碍。 这类新兴的合金有望对广泛的高温推进和能源系统的温度能力和效率产生积极影响。该计划将开发新的能力，大大提高设计，表征和合成之间的迭代反馈过程，迅速扩大这类新材料的知识基础。技术：新的协调实验和计算工具将被开发和部署，用于发现新的钴基单晶成分。 使这种方法成为可能的技术发展包括：1）用于合金设计的自洽热力学框架，其严格耦合第一原理计算、多组分热力学、这些固体系统中的内应力和扩散。2)新的并行化，尖锐的界面计算方法，可以预测多组分合金在单晶生长环境中的行为。3)材料结构快速3D表征的新方法和预测3D结构演变的并行计算工具。4)用于预测基本基材机械性能和快速表征机械性能的工具。本计划开发的实验和计算工具将广泛适用于其他领域的多组分金属合金的开发。 此外，计算工具、热力学、动力学数据和3D数据将转移到工业界，并通过各种数据和软件中心广泛共享。

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.