DMREF/GOALI/Collaborative Research: Computational Design, Rapid Processing and Characterization of Multiple Classes of Materials to Accelerate Materials Innovation

在航空航天、运输、工具、能源和生物医学工业中，以科学为基础的机械应用新材料设计对美国经济持续竞争力至关重要。突破性技术和创新应用往往是由新材料科学促成的;然而，基于过去的方法，从概念到商业化的时间轴太长了。计算建模科学和材料制造技术的最新进展为发现、设计和商业化新材料提供了新的途径。这个设计材料革命和工程我们的未来（DMREF）授予机会学术联络与行业（GOALI）合作研究奖支持基础研究，使这样的发现在多个材料类。基本方法是生成关于化学成分和机械行为之间关系的基本材料数据，使用技术上重要的材料系统钛-硼作为基础。这项研究涉及学术界和工业界的综合努力。它包括协作计算建模和发现，新材料性能的快速合成和分析，产品设计，开发和测试，以及行业合作伙伴提供的先进制造环境中未来工程师的培训。 本研究的重点是开发的CALPHAD型热力学和相数据的三元Ti-B-X（X=Fe/Mo/Nb）材料，并在第一性原理建模和力学性能数据开发的关键阶段，这些材料的微观结构。这种材料系统具有独特的多功能性，揭示其管理属性和数据将使科学驱动的材料设计跨越金属基复合材料，金属陶瓷和单片陶瓷的类别。新的材料设计将使用计算技术的最新进展来创建，这些技术在原子及其晶格结构的尺度上模拟材料行为。使用这些模型来评估多个虚拟材料设计，该研究将通过计算溶质分配水平和弹性滑动和变形性能的预测，快速优化硼化物相成分的硬度，强度和耐磨性，以及β-Ti金属相的延展性和韧性。实验将通过快速合成和表征硼化物陶瓷、金属陶瓷和金属硼化物复合材料的多种成分来充分展示其效用，从而验证模型和数据集。表征将跨越三个长度尺度：1）相尺度，通过纳米压痕，2）拉伸，弯曲和断裂韧性测试，以及3）组件尺度，通过以应用为中心的测试。将启动每类材料的机械性能数据库，其中硼化物的数据（例如，硬度、模量和相强度作为组成的函数）和其它性能将被分散。GOALI的组成部分包括学生驱动的行业研究，行业学术研究，以及为支持这项研究而成立的行业咨询小组的及时评估。

Science-based design of new materials for mechanical applications in aerospace, transportation, tooling, energy and biomedical industries is crucial to continued American economic competitiveness. Breakthrough technologies and innovative applications are often enabled by new materials science; however, the timeline from concept to commerce, based on past approaches, has been too long. Recent advances in computational modeling science and material manufacturing techniques provide new avenues for discovering, designing and commercializing new materials at a greatly accelerated pace. This Designing Materials to Revolutionize and Engineer our Future (DMREF) Grant Opportunity for Academic Liaison with Industry (GOALI) collaborative research award supports fundamental research to enable such discoveries in multiple material classes. The basic approach is the generation of fundamental materials data regarding the relationship between chemical composition and mechanical behavior, using a technologically important material system, titanium-boron, as a basis. The research involves an integrated effort between academia and industry. It comprises collaborative computational modeling and discovery, rapid synthesis and analysis of new material properties, product design, development and testing, as well as the training of future engineers in advanced manufacturing settings provided by the industry partners. The focus of this research is on the development of the CALPHAD-type thermodynamic and phase data for ternary Ti-B-X (X=Fe/Mo/Nb) materials, and on first-principles modeling and mechanical property data development for the key phases of these materials' microstructures. This material system is uniquely versatile, and uncovering its governing properties and data will enable science-driven material design spanning the classes of metal-matrix composites, cermets and monolithic ceramics. Novel material designs will be created using recent advances in computational techniques that model material behavior on the scale of the atoms and their crystal lattice structures. Using the models to evaluate multiple virtual material designs, the research will rapidly optimize boride phase compositions for hardness, strength and wear resistance, and that of the beta-Ti metal phase for ductility and toughness, by computing predictions of the solute partitioning levels and the elastic slip and deformation properties. The experiments will validate the models and the data set by fully demonstrating their utility through rapid synthesis and characterization of multiple compositions of boride ceramics, cermets and metal-boride composites. The characterization will span three length scales: 1) the phase-scale, by nano-indentation, 2) the specimen-scale, by tensile, flexure and fracture toughness testing, and 3) the component-scale, by application-centered testing. A mechanical property database for each class of materials will be launched, whereby the data on borides (e.g., hardness, modulus and strength of phases as functions of composition) and other properties will be disseminated. The GOALI component includes student-driven Research-in-Industry, Industry-in-Academia, and timely evaluations by an Industry Advisory Panel formed to support this research.