Molecular dynamics analysis of the substrate temperature effect on thermomechanical characteristics of vapor deposited nanofilms

Abstract

Modern engineering applications are in need for technologies of nanostructures and nanofilms with controllable properties. The detection of these structures requires methods of atomic research, among which are molecular dynamics techniques, Monte-Carlo simulation, and ab initio calculation. The most efficient method to deal with systems of about several thousands of atoms is molecular dynamics simulation. We used this method to analyze the formation of nanolayers on a Cu substrate in vapor deposition of Cu atoms. It is shown that the film deposited on the substrate surface replicates the crystalline structure of the substrate. It is found that at low deposition temperatures, the deposited layer reveals a great quantity of vacancies and vacancy clusters (nanopores). It is demonstrated that increasing the substrate temperature in metal vapor deposition ensures a more perfect lattice in the nanocoating, and the cohesive energy of atoms in the nanolayer thus approximates experimental values. It is also found that the increase in substrate temperature in the process causes Young’s modulus and elastic limit to tend to the values of a perfect crystal.