Molecular dynamics aided kinetic Monte Carlo simulations of thin film growth of Ag on Mo(110) with structural evolution

Ag thin film growth on Mo(110) substrate up to three monolayers at 100 K ha s been simulated by molecular dynamics (MD) aided kinetic Monte Carlo (KMC) method. The simulation method allows KMC simulations with structural chang es by dealing with thermally activated adatom migration by KMC and with loc al strain relaxation by MD. The growth of Ag takes the Stranski-Krastanov g rowth mode with island growth starting in the second atomic layer. The stru cture of film domains, especially the epitaxial orientation, is analyzed by two-dimensional Fourier transforms. The Kurdjumov-Sachs orientation where the atomic rows in one of nearest neighbor directions of Ag and Mo become p arallel is a favorable orientation, though domains close to the pseudomorph ic structure and with orientations between Kurdjumov-Sachs and Nishiyama-Wa sserman are also found. In any cases the Ag has distorted hexagonal lattice s. These simulation results are consistent with experimental results ever r eported in this system. (C) 2001 Elsevier Science B.V. All right reserved.