|About this Abstract
||Materials Science & Technology 2009
||Characterization and Modeling of Ceramic-Ceramic and Metal-Ceramic Interfaces
||First-Principles Modeling of Metal-Ceramic Interfaces: Growth Mode and Surface Defects
||Eugene Kotomin, Yu F. Zhukovskii, D. Fuks, D. E. Ellis, J. Maier
|On-Site Speaker (Planned)
In order to study metallic island growth at the early stages of metal deposition on oxide substrates, we combined ab initio atomic and electronic structure hybrid B3LYP calculations with thermodynamic theory of solid solutions . We reproduced experimentally observed truncated pyramidal shape of metallic clusters. Our approach is illustrated by detailed analysis of Cu islands on a MgO (001) terminated surface. We predict dependencies of the shape and the height of such clusters on the temperature and metal gas pressure. We demonstrate also for Cu (Ag) on MgO also that surface O vacancies weaken metal atom aggregation and above some critical concentration lead to the formation of disordered 2D metallic films; i.e. island formation mode is replaced by the layer-by-layer growth mode .
 D.Fuks, E.A. Kotomin, Yu. Zhukovskii, M.Stoheham, Phys Rev B74, 115418 (2006).  Yu. Zhukovskii, D.Fuks, E.A. Kotomin and D.E. Ellis, Nucl. Inst. Meth. B255, 219 (2007).