Serge M. Nakhmanson

Rutgers University

"Ab initio studies and design of

ferroelectric-polymer materials*"

Ferroelectric materials are critically important for a wide range of current and prospective technological applications. In the view of the recent interest in new, more efficient and environmentally friendly "smart" materials, ferroelectric polymers stand out as a highly attractive choice due to their low weight, flexibility and chemical inertness coupled with substantial piezoelectric and pyroelectric properties. Furthermore, in addition to their technological importance, these materials conceal interesting basic physics that is yet to be fully understood. Recent progress in the field of density-functional theory (DFT) computational methods and the availability of powerful supercomputers make it possible to investigate the properties and behavior of the ferroelectric-polymer systems in intricate detail. I will show how this knowledge can be employed to design "enhanced" polymeric and composite materials, custom-tailor them for specific applications, and provide guidance for the experimental efforts in the quest for more efficient nanoelectromechanical devices.

* In collaboration with J. Bernholc and M. Buongiorno-Nardelli. This work was supported in part by the Office of Naval Research and the Mathematical, Information and Computational Sciences Division, Office of Advanced Scientific Computing Research of the U.S. Department of Energy. The calculations were carried out at ARSC and ERDC DoD Supercomputing Centers.

Thursday, October 27, 2005

4:10 p.m. -- Walter Lecture Hall 245