Collaborative Research: Guided Discovery of Sustainable Superhard Materials via Bond Optimization

超硬、耐磨材料被汽车、航空航天、石油和天然气以及任何依赖钻井、切割和磨削的制造业广泛使用。然而，用于这些应用的大多数材料的合成，如多晶钻石，需要高温和极端压力，这增加了成本。一类被称为过渡金属硼化物的材料更容易加工，使它们成为可行的替代品；然而，它们含有昂贵且极其稀缺的金属。该奖项支持必要的基础研究，以发现新的、低成本的合成工艺，以获得包含丰富地球元素的新型超硬、耐磨材料。实现这些研究目标将需要材料工程、化学、计算物理和数据挖掘的整合。这种协调的方法不仅将带来更高性能的材料，而且还有可能通过用可持续的、具有成本效益的替代方案取代现有系统来改变许多制造工艺。此外，这个奖项将被用来教本科生和研究生如何通过包括性能和资源考虑在内的多学科的整体图景来解决材料设计问题。教授下一代STEM学生基础化学研究如何导致应用材料工程对于全球竞争力至关重要。随着地球资源丰富的超硬材料的发展，将利用信息学和计算来筛选三元金属间化合物和碳化物相空间。综合考虑，该方法将指导具有优异力学性能的新型晶体结构的实验鉴定。研究小组将开发高能效的微波加热、感应加热和基于溶液的合成，以克服制备这些材料所需的传统高温和压力。此外，利用原位纳米压痕和红外光谱相结合的新颖的机械力化学实验，结合第一性原理电子结构理论，将建立机械变形的基本机制。这些实验将用于验证通过计算筛选的化合物，并揭示优化化学键相互作用的机会，进一步增强机械响应。这一结果将通过产生一个方法学框架来理解不同类别的复杂无机固体的力学，从而为工程材料的未来发展提供信息。

Superhard, wear resistant materials are widely used by the automotive, aerospace, oil and gas, and any manufacturing industry that relies on drilling, cutting, and grinding. Yet, the synthesis of most materials employed for these applications, such as polycrystalline diamond, require high temperatures and extreme pressures, which escalates their cost. A class of materials known as transition metal borides are more easily processed making them viable alternatives; however, they contain expensive and exceedingly scarce metals. This award supports the fundamental research necessary to discover new, low-cost synthetic processes for novel superhard, wear resistant materials that incorporate earth-abundant elements. Achieving these research goals will require the integration of materials engineering, chemistry, computational physics, and data mining. This coordinated approach will not only lead to higher performance materials but it also has the potential to transform many manufacturing processes by replacing current systems with sustainable, cost-effective alternatives. Further, this award will be used to teach undergraduate and graduate students how to address materials design problems through a multi-disciplinary, holistic picture that includes both performance and resource considerations. Teaching the next generation of STEM students how fundamental chemical research can lead to applied materials engineering is essential for global competitiveness. The development of earth-abundant, superhard materials will employ informatics and computation to screen ternary intermetallic boride and carbide phase space. In combination, this approach will guide the experimental identification of novel crystal structures with outstanding mechanical properties. The research team will develop energy efficient microwave heating, induction heating, and solution-based synthesis to overcome the conventional high temperatures and pressures required to prepare these materials. Additionally, novel mechanochemical experiments using in-situ nanoindentation coupled with IR spectroscopy, in conjunction with first principles electronic structure theory, will establish the fundamental mechanisms of mechanical deformation. These experiments will serve to validate the computationally screened compounds as well as reveal opportunities to optimize chemical bonding interactions further enhancing the mechanical response. The result will inform the future advancement of engineering materials by producing a methodological framework to understand the mechanics of disparate classes of complex inorganic solids.