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

该项目涉及一个跨学科的努力，进行多尺度设计的硬和耐高温（Si，Zr）-B-C-N涂层，是热稳定和抗氧化的高温（1500 ° C）应用。 该项目将多尺度计算与实验相结合，融合了Si-B-C-N系统的高温抗氧化性能和Zr-B-C-N系统的高硬度性能。预测的努力跨越从原子到多尺度不同的元素方法模拟，制定固体预测的优化组合物。这些预测将为合成具有目标性能的涂层提供重要指导。我们希望在这些新涂层中，理想的性能将共存，从而产生新一代的保护层。这项研究意义深远，因为它可以实现保护涂层的新概念，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组合所需性质的基本问题。独特的元素建模的应用下到纳米尺度代表了一个新的强大的工具来模拟全球的行为，允许设计未来的材料在大。 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，如涡轮机叶片，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，使学生接触到新的跨学科领域和夏令营。机会将提供给代表性不足的群体，目标是在得克萨斯州的大量西班牙裔人口。 该计划与西班牙裔专业工程师协会合作，包括少数族裔招聘计划，K-12西班牙裔学生的拉丁裔夏令营和公众意识部分。此外，来自皮图西格玛荣誉学会的本科生将参加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.