Application examples

In order to illustrate the multi-level modeling approach outlined above, we will draw on concrete examples of calculations that have been carried out in various settings in contact with experimental developments, mainly in microelectronics. First, we'll see how atomic-scale simulation can answer fundamental questions about the basic chemistry of reaction processes. These data are then used to implement kinetic Monte Carlo simulations of ALD growth. We also aim to describe more complex chemical processes that are closer to certain experimental realities. As part of a new application area for ALD in nano-structured energetic materials, we will demonstrate the cooperative nature of DFT and experiment, and compare typical ALD chemistries with physical deposition techniques.