Molecular dynamics simulation of the heteroepitaxial growth of Cu–Pd solid solution films on Pd(001)

The specific features of the heteroepitaxial growth of Cu–Pd solid solution films on the (001) surface of a Pd crystal at temperatures of 600 and 1000 K have been investigated using the molecular dynamics simulation. The condensation from a two-component flow has been simulated by a sequential deposition of Cu and Pd atoms with concentrations of 60 at% Cu and 40 at% Pd by portions of 0.1 ML, which corresponds to an effective deposition rate of $\sim$3.3 $\times$ 10$^9$ ML/s. It has been established that there is a coherent conjugation of the crystal lattices of the film and the substrate. The growth is accompanied by the formation of an intermediate solid solution monolayer phase: the phase is formed in the first layer of the film at a temperature of 600 K and in the upper layer of the substrate at 1000 K.