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

0907108 RajNON-技术说明：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。重点在于它们特殊的和前所未有的纳米畴结构。开放的问题是解决在一个相结合的理论和实验研究，从头计算支持实验测量。理论与实验之间的这种平行性是这项研究计划的基石。达到基本目标将使这类新的化合物？在1500°C以上具有出色的热力学稳定性。适用于极端恶劣环境下的传感器和储能等材料应用。技术规格：所提出的计算方法的一个中心努力是建模的独特的，只有缓慢出现的分子网络结构的多组分无定形聚合物衍生的陶瓷。设计了一种两步方法，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，结构计算从第一性原理，包括从头算分子动力学模拟。电子和光学性质的解释和比较与实验数据，产生的原子结构的信息，递归地，让洞察原子的安排在短期和中期的长度尺度。 该计划的博士生将与慕尼黑的路德维希·马克斯米里安大学和特伦托大学合作，以实现他们的研究生教育的广度和深度。两名本科生将在该资助下获得研究经验。

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.