ABSTRACT
Abstract ................................................................................................. 128 6.1 Introduction and the Problem Statement ..................................... 128 6.2 Process Mechanism and Mathematical Models ........................... 130 6.3 Modeling Results and their Analysis ........................................... 139 6.5 Conclusions .................................................................................. 153 Acknowledgment .................................................................................. 155 Keywords .............................................................................................. 155 References ............................................................................................. 155
A. V. VAKHRUSHEV1,2,*, A. Y. FEDOTOV1,2, A. V. SEVERYUKHIN1, and R. G. VALEEV3
1Institute of Mechanics, Ural Branch, Russian Academy of Sciences, Izhevsk, Russia
2Kalashnikov Izhevsk State Technical University, Izhevsk, Russia
3Physical-Technical Institute Ural Branch of Russian Academy of Science, Izhevsk, Russia
*Corresponding author. E-mail: vakhrushev-a@yandex.ru
ABSTRACT
The aim of this work is to study the structure of the nanofilm coating and the substrate during epitaxial deposition. Often the nature of the structure of objects that determines their properties, changes the optical, electrical, and physical-mechanical parameters. Theoretical studies were carried out using molecular dynamics. The potential used was Lennard-Jones potential. The temperature and pressure in the nanosystems was maintained by a Nose-Hoover thermostat and barostat. Periodic boundary conditions are used. The velocity field at the initial time was selected according to the Maxwell distribution in the form of nanosized elements. Silting of substrate was carried out as uniform deposition of atoms on the normal to the substrate. Deposited atoms are added to the stage for overgrowth in the area above the substrate. Zinc and sulfur atoms are considered as deposited atoms. About 5% copper atoms were added in some cases. Its position on the substrate was determined by a uniform random distribution law. The amount of added atoms per unit time and the total number were manageable process parameters. The initial rate was constant for the deposited atoms. Speed settings are only changed in the interaction with the substrate-deposited atoms. To carry out theoretical research, the software package called large-scale atomic/molecular massively parallel simulator (LAMMPS) for parallel computing processes is used. The substrate of aluminum oxide (solid and porous) and the deposited nanofilms of zinc, sulfur, and copper are considered in the analysis of the structure. In all cases, the materials were amorphous in structure.
