Molecular dynamic simulation of stress development during coalescence of grain in presence of depositing atoms

Abstract

AbstractThree‐dimensional molecular dynamics simulations are carried out to study the evolution of stress during the deposition of atoms on the (100) plane of an fcc regular crystal, using the cubic system with x‐y periodic boundary conditions. In the present study, starting simulation box consists of a substrate and deposited layers forming regular strips. The interactions in the system are described by the Lennard‐Jones potential. The deposited atoms are in contact with two types of surfaces (substrate and strips/grains). The atoms in contact with the substrate generate the tensile stress, but atoms in contact with the grain generate the compressive stress. The melted grains increase the contact surface giving possibility the larger number of atoms to penetrate the grain boundaries and finally to produce a larger total compressive stress. This result is in agreement with the model proposed by Chason et al. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)