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

非技术方面：计算能力的空前进步、先进的表征技术以及生成和利用大规模数据的能力，为设计和合成广泛的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着关键的差距，其中设计空间非常大，合成过程复杂且昂贵。一个多学科的UCSB团队将开发一个设计多组分、多相单晶合金的集成框架。开发的新型互补计算和实验工具将与现有工具集成，以解决挑战新型l12强化钴基合金设计和合成的基本障碍。这种新型合金有望对一系列高温推进和能源系统的温度能力和效率产生积极影响。该项目将开发新的能力，大大增强设计、表征和合成之间的迭代反馈过程，迅速扩展这种新型材料的知识库。技术：新的协调实验和计算工具将开发和部署，以发现新的co碱单晶成分。实现这种方法的技术发展包括：1)合金设计的自一致热力学框架，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、锐界面计算方法，可以预测多组分合金在单晶生长环境中的行为。3)材料结构快速三维表征的新方法和预测三维结构演变的并行计算工具。4)预测基材基本力学性能和快速表征力学性能的工具。本项目开发的实验和计算工具将广泛应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数据将通过各种数据和软件中心转移到工业领域，并广泛共享。

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.