| Popis: |
A modified Monte Carlo method combined with quenched molecular dynamics simulation is used to determine mixing energetics and concentration profiles at interface for systems containing mono-and bilayers of adatoms adsorbed on FCC (100) crystal surface. The systems under consideration are constructed via Lennard–Jones potential at temperatures near 0 K. For systems with monolayer of adatoms, intermixing at the interface becomes preferable with increasing magnitude of the potential well-depth ratio of adatom to substrate atom. The increasing tendency of intermixing is linearly enhanced when the adatom becomes smaller than the substrate atom, otherwise, the intermixing trend is non-linear and weaker. For systems with bilayers of adatoms, complex development of concentration profile is observed along with increasing magnitude of the potential well-depth ratio and atomic size difference between adatom and substrate atom. This behaviour is related to the interplay between contributions of asymmetric bond intera... |
