Research Program in Computational Materials Science

We are broadly interested in the theoretical and computational study of nano and microstructural evolution, and particularly nucleation and growth, in condensed materials systems. Example solid-state materials of current interest are crystalline semiconductors such as silicon and its alloys (silicon-germanium and silicon-carbide), although aggregation phenomena in other material systems (e.g. metals, complex fluids) also are within the scope of the program.

The ability to understand and control the processes of nucleation and growth in order to produce ordered structures is one of the most important engineering goals today, particularly in the current drive to harness the promise of nanoelectronics. For example, the possibility of combining conventional “top-down” fabrication approaches employed in silicon microelectronic device processing with directed self-assembly, or “bottom-up” processing, is tremendously exciting. Success in this area would make possible a host of new integrated devices that combine the power of state-of-the-art microelectronic devices with new functionalities including optoelectronics, chemical sensing, and ultra-high density storage.

Our overall research effort consists of several interrelated thrusts that span from fundamental atomistic studies of aggregation phenomena, to the development of powerful new multiscale modeling tools, to the systems-level simulation of commercially important processes. These thrusts are closely interrelated and are applied towards different components of the same applications and material systems.