Invited Paper TF-WeA10
Multi-Scale Modeling of Thin-Film Epitaxy

Wednesday, October 22, 2008, 4:40 pm, Room 302

Predicting, with first-principles accuracy, the nanostructures that form during thin-film epitaxy is a current challenge in multi-scale modeling. I will discuss our recent innovations in accelerated molecular dynamics and coarse-grained lattice techniques, which facilitate this task. I will highlight these methods in studies aimed at understanding the morphology in Al(110) homoepitaxy. This system exhibits a number of interesting growth modes as the temperature and deposition rate are varied, including the formation of nanohuts. The nanohuts, which have smooth (111) and (100) facets, arise from a sea of smaller mounds after several layers are deposited, in a bimodal growth mode. We illustrate how first-principles total-energy calculations with density-functional theory, accelerated (ab initio) molecular dynamics, and kinetic Monte Carlo can be extended to yield insight into diffusion, many-body interactions, and growth in this system. I will illustrate the role of oxygen impurities in promoting bimodal growth.