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

非技术描述：本提案的目的是发展对聚合物衍生陶瓷的电子结构和功能特性之间关系的理解。重点是它们独特的和前所未有的纳米结构。开放的问题是解决在一个结合理论和实验研究，与从头计算支持实验测量。理论与实验的平行性是这个研究计划的基石。达到基本目标将使这类新型化合物？在1500°C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下的传感器和能量存储。技术细节：提出的计算方法的核心工作是模拟这种多组分非晶聚合物衍生陶瓷的独特且缓慢出现的分子网络结构。设计了一个两步的方法，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，根据第一原理计算结构，包括ab？Initio分子动力学模拟。对电子和光学性质进行解释，并与实验数据进行比较，得出有关原子结构的信息，并递归地深入了解中短长度尺度上的原子排列。

NON-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.