The effect of size on structure and stress in grained films

Abstract

Molecular dynamics simulations are carried out to study the evolution of stress during deposition of atoms on the (001) plane of an FCC crystal, using rectangular simulation box with x–y periodic boundary conditions. The system consists of grains and boundaries. In the current study, we consider different values of the grain-to-grain distances and different relative sizes of deposited atoms. The structure was determined by the kinematical scattering theory. The main factors influencing the stress in thin film systems are creating of dislocation and changing the crystalline structure in grains. The deposited atoms can significantly contribute to the total stress. Depending on their size, atoms contribute compressive or tensile stresses to the total stress.

This paper is part of a Thematic Issue on The Crystallographic Aspects of Metallic Alloys.

Keywords

Kinematical scattering theory Ackland–Jones method dislocation lattice mismatch stress

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