DMREF/Collaborative Research: Multiscale Design of Hard and High Temperature Resistant Coatings by Computation and Experiment

该项目涉及跨学科的工作，以进行多尺度的耐热和耐高温(Si，Zr)-B-C-N涂层设计，这些涂层在高温(1500℃)应用中具有热稳定性和抗氧化性。该项目结合了多尺度的计算和实验，将Si-B-C-N的高温抗氧化性能和Zr-B-C-N系统的高硬度性能结合在一起。预测工作的范围从原子到多尺度的不同元素方法模拟，以制定优化成分的可靠预测。这些预测将为合成具有目标性能的涂层提供关键指导。我们期待在这些新的涂层中，理想的性能将共存，从而产生新一代保护层。这项研究具有深远的意义，因为它可以为保护涂层提供新的概念，并开发新的多尺度工具来预测材料的响应。分子动力学研究将解决通过改变化学成分和结构来结合所需性质的基本问题。精确到纳米尺度的独特元素建模的应用代表了一种新的强大的工具来模拟全球行为，使未来材料的设计成为可能。这项研究的重点-发现在极端条件下工作的新涂层-可以应用于许多关键部件，如涡轮叶片、可重复使用的运载火箭、高超声速飞行器和热障应用。该研究计划与涉及课程开发的多层次教育和推广计划相结合，使学生接触到一个新的跨学科领域，并参加夏令营。将以得克萨斯州的大量拉美裔人口为目标，为代表不足的群体提供机会。该计划与西班牙裔专业工程师协会合作，包括少数族裔招募计划、为K-12拉美裔学生举办的拉丁裔夏令营和公共宣传部分。此外，皮头西格玛荣誉学会的本科生将参与美国陶瓷学会的活动。

This project involves an interdisciplinary effort to conduct multiscale design of hard and high temperature resistant (Si,Zr)-B-C-N coatings which are thermally stable and oxidation resistant for high temperature (1500o C) applications. The project couples multiscale computations and experiment to merge the high-temperature oxidation resistant properties of Si-B-C-N and high hardness properties of Zr-B-C-N systems. The predictive effort spans from atomistic to multiscale distinct element method simulations to formulate solid predictions of the optimized compositions. These predictions will provide critical guidance for synthesizing coatings with targeted properties. We expect that in these new coatings, the desirable properties will coexist, resulting in a new generation of protective layers.This research is far reaching as it can enable new concepts for protective coatings and the development of a new multiscale tool to predict materials' response. Molecular dynamics investigation will address the fundamental issue of combining desirable properties by varying chemical composition and structure. The application of the distinct element modeling down to the nanoscale represents a new powerful tool to simulate the global behavior, allowing the design of future materials at large. The focus of this research - the discovery of new coatings working under extreme conditions - can find application in multitude of critical components such as turbine blades, reusable launch vehicles, hypersonic vehicles, and thermal barrier applications. The research program is integrated with a multi-layered education and outreach program involving curricula development, exposing students to a novel interdisciplinary field, and summer camps. Opportunities will be provided to underrepresented groups by targeting the large Hispanic population in the State of Texas. This program is in partnership with the Society for Hispanic Professional Engineers and includes a minority recruitment program, a Latino Summer Camp for K-12 Hispanic students and a public awareness component. Also, undergraduates from Pi Tau Sigma Honors Society will be engaged in activities of the American Ceramic Society.