Molecular dynamics study of roughness and stress evolution using a Lennard–Jones potential

Abstract

A three-dimensional molecular dynamics simulation (MD) is proposed to study the film growth, roughness and stress evolution during atoms deposition on the (100) plane of a fcc regular crystal. We use cubic system with x-y periodic boundary condition. At the bottom we have an atomic surface and at the top a reflecting wall. The model uses the Lennard-Jones potential to describe the interatomic forces. The simulation results show that the film grows with the Volmer-Weber mode and exhibits specific curve shape of the stress evolution. The mean biaxial stress obtained during the simulation attains a local tension maximum at a coverage of two monolayers. The stress in normal direction is smaller than the biaxial stress. The main contribution to the stress in the film arises from the first monolayer. The curves describing roughness possess maximum values at the same substrate coverage. The dependence of the roughness on the temperature is examined.

Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes

“…In our algorithm, the appearance and removal of molecules are not correlated. The same algorithm for the appearance and removal of the molecules is already adopted in some classical molecular dynamics studies. − ,− Therefore, the validity of the above algorithm was already confirmed in the classical molecular dynamics simulations. However, the above algorithm has not been implemented in the quantum chemical molecular dynamics method.…”

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

“…According to previous studies [9], the main contribution to the total mean biaxial stress makes only a few layers closest to the substrate. Generally, we find that the only first monolayer plays a dominant role in the generation of the stress in deposited layers.…”

“…The simulation model used in this work was described in details in our earlier paper [9]. The interactions between all type of atoms are modeled by a truncated (12,6) Lennard-Jones potential [10] ) were changed in the range from 0.75 to 1.0.…”

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

“…The integration is performed over finite time steps using a fifth-order predictor-corrector method [14]. The interactions between the particles themselves in the film and between particles in the film and on the surface are assumed to be pairwise additive and the pair potential is represented by a truncated (12,6) Lennard-Jones potential:…”