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

Abstract

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 ∼3.3 × 109 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.