Molecular Dynamics Study of Adatom Size Effect on Stress Evolution in Lennard-Jones Thin Films: X-Ray Scattering Analysis

Abstract

Molecular dynamic simulations are used to study the structure and the evolution of stress during the deposition of atoms with different size on the (001) FCC plane. The relative size of deposited atoms is changed in the range from 0.75 to 1.0. To calculate the X-ray scattering profiles we applied the model that is based on the kinematical scattering theory. Deformation of the lattice parameters in deposited layers were directly determined by the analysis of X-ray diffraction profiles. It was found that the crystal lattice near the surface exhibits a major influence on the stress evolution. The deposited atoms form the same structure in entire systems, regardless of the their relative size.