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努力，进行多尺度设计硬和耐高温(Si,Zr)-B-C-N涂层，这些涂层热稳定，耐高温（1500℃）应用。该项目将多尺度计算与实验相结合，将Si-B-C-N的高温抗氧化性能与Zr-B-C-N体系的高硬度性能结合起来。预测工作跨越从原子到多尺度不同元素方法模拟，以制定优化组合物的可靠预测。这些预测将为合成具有目标性能的涂层提供关键指导。我们期望在这些新的涂层中，理想的性能将共存，从而产生新一代的保护层。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组成和结构来结合理想性质的基本问题。将不同元素建模应用到纳米尺度代表了一种新的强大工具来模拟整体行为，从而允许设计未来的材料。这项研究的重点是发现在极端条件下工作的新涂层，可以在许多关键部件中找到应用，如涡轮叶片、可重复使用的运载火箭、高超音速飞行器和热障应用。该研究项目与涉及课程开发的多层次教育和推广项目相结合，使学生接触到一个新的跨学科领域，以及夏令营。将针对德克萨斯州的大量西班牙裔人口，为代表性不足的群体提供机会。该项目与西班牙裔专业工程师协会（Society for Hispanic Professional Engineers）合作，包括少数族裔招募项目、面向K-12西班牙裔学生的拉丁裔夏令营以及公众意识组成部分。此外，来自Pi Tau Sigma荣誉协会的本科生将参与美国陶瓷协会的活动。

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.