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. 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.
