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

合作研究：通过键优化引导可持续超硬材料的发现

• 批准号: 1562142
• 负责人: Jakoah Brgoch
• 金额: $ 27.14万
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-06-01 至 2019-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1562142&HistoricalAwards=false
• 关键词: Collaborative; Research; Guided; Discovery; Sustainable

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.

超硬耐磨材料广泛应用于汽车、航空航天、石油和天然气以及任何依赖于钻孔、切割和研磨的制造业。然而，用于这些应用的大多数材料（例如多晶金刚石）的合成需要高温和极压，这增加了它们的成本。一类被称为过渡金属硼化物的材料更容易加工，使其成为可行的替代品;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，为新型超硬，耐磨材料，结合地球丰富的元素。实现这些研究目标将需要整合材料工程，化学，计算物理和数据挖掘。这种协调一致的方法不仅会带来更高性能的材料，而且还可能通过用可持续的、具有成本效益的替代品取代现有系统来改变许多制造工艺。此外，该奖项将用于教授本科生和研究生如何通过多学科，整体的图片，包括性能和资源考虑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引领应用材料工程对于全球竞争力至关重要。地球资源丰富的超硬材料的开发将利用信息学和计算来筛选三元金属间硼化物和碳化物相空间。结合起来，这种方法将指导实验识别具有出色机械性能的新型晶体结构。该研究小组将开发节能微波加热，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高压。此外，新的机械化学实验，使用原位纳米压痕加上红外光谱，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计算筛选的化合物，并揭示优化化学键合相互作用的机会，进一步增强机械响应。其结果将通过产生一个方法框架来了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。