Collaborative Research: NanoDomain Structure and Multifunctional Properties of Polymer Derived Ceramics

技术描述：本提案的目的是了解聚合物衍生陶瓷的电子结构和功能特性之间的关系。重点介绍了它们独特的、史无前例的纳米结构。这些悬而未决的问题在理论和实验相结合的研究中得到了解决，从头计算支持实验测量。理论和实验之间的这种平行是这项拟议研究计划的基石。基本目标的实现将使这类新化合物在1500℃以上具有出色的热力学稳定性。可用于材料应用，包括极端和恶劣环境中的传感器和能量存储。技术细节：建议的计算方法的中心工作是对这种多组分无定形聚合物衍生陶瓷独特的、仅缓慢出现的分子网络结构进行建模。设计了一个两步法，首先根据实验数据和化学直觉生成一个近似的网络结构。接下来，根据第一性原理计算结构，包括从头算分子动力学模拟。对电子和光学性质进行了解释，并与实验数据进行了比较，得到了关于原子结构的信息，并递归地洞察了原子在短和中等长度尺度上的排列。该项目的博士生将与慕尼黑的路德维希·马克斯米利安大学和特伦托大学合作，以实现他们研究生教育的非凡广度和深度。根据这项资助，两名本科生将获得研究经验。

0907108RajNON-TECHNICAL DESCRIPTION: The objective of this proposal is to develop an understanding of the relationship between electronic structure and functional properties of polymer-derived ceramics ? with emphasis on their particular and unprecedented nanodomain structure. The open questions are addressed in a combined theoretical and experimental study, with ab initio computations supporting experimental measurements. This parallelism between theory and experiment is a cornerstone of this proposed research program. Reaching the fundamental goals will make this new class of compounds ?with their outstanding thermodynamic stability above 1500°C ? available to materials applications, including sensors and energy storage in extreme and harsh environments. TECHNICAL DETAILS: A central effort of the proposed computational approach is to model the distinctive and only slowly emerging molecular network structure of this multi-component amorphous polymer-derived ceramics. A two-step approach is designed that first generates an approximate network structure based upon experimental data and chemical intuition. Next, the structures are computed from first-principles including ab initio molecular dynamic simulations. Electronic and optical properties are interpreted and compared with experimental data, yielding information about the atomistic structure and, recursively, giving insight into the atomic arrangements at short and medium length scales. The doctoral students in the program will work with Ludwig Maxmillian University in Munich and at the University of Trento to achieve a remarkable breadth and depth in their graduate education. Two undergraduates will obtain research experience under this grant.