Molecular dynamics aided kinetic Monte Carlo simulations of thin film growth of Ag on Mo(1 1 0) with structural evolution

Abstract

Ag thin film growth on Mo(1 1 0) substrate up to three monolayers at 100 K has been simulated by molecular dynamics (MD) aided kinetic Monte Carlo (KMC) method. The simulation method allows KMC simulations with structural changes by dealing with thermally activated adatom migration by KMC and with local strain relaxation by MD. The growth of Ag takes the Stranski–Krastanov growth mode with island growth starting in the second atomic layer. The structure 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 parallel is a favorable orientation, though domains close to the pseudomorphic structure and with orientations between Kurdjumov–Sachs and Nishiyama–Wasserman are also found. In any cases the Ag has distorted hexagonal lattices. These simulation results are consistent with experimental results ever reported in this system.