Title: Materials Simulation of Carbon Materials

Speaker: Kwang-Ryeol Lee, Ph.D., Future Technology Research Division, Korea Institute of Science and Technology

Date/Time: Friday, April 29, 2005, 10:30-11:30 am

Location: Building 980, Room 95 (Sandia NM)

Brief Abstract: In this presentation, I will talk on recent results of molecular dynamic simulation of ta-C films which guide us to atomic scale understanding of residual compressive stress of the highly distorted covalent bond materials. Effect of third element addition such as Si or W to amorphous carbon film was investigated by both empirical MD simulation and an initio calculation. Small amount of Si incorporation significantly reduce the residual stress by relaxing the atomic bond angles by removing carbon atoms in metastable site. W atoms dissolved in a-C matrix without forming WC clusters played a role of pivot site where the atomic bond distortion can occur without inducing a significant in elastic energy. Finally, I will introduce a research project recently launched at KIST to combine massive MD and electron transport calculation to simulate the nanoscale CMOS device.

CSRI POC: Steven J. Plimpton, (505) 845-7873