Molecular dynamics study of the stability of aluminium coatings on iron

Abstract

Among the available protection systems for steel, the use of coatings is the most popular and economical method. One can protect the steel electrode from aggressive media with an aluminum coating. A thin Al film on an Fe substrate has been studied by the molecular dynamics method at a heating temperature from 300 K to 1500 K. A significant horizontal displacement of individual Al atoms on the edges of the film is observed during the simulation. The film begins to "spread" slightly near the edges. This "spreading" creates the conditions for the beginning of diffusion of iron atoms into aluminum. Some Al atoms were found to penetrate the Fe matrix at a temperature of 873 K. The total energy curve of the system shows both the melting transition in aluminum and phase transition from the body-centered cubic lattice to the face-centered cubic one at 1173 K. The binding energy for the Al atom in the lattice of the Fe crystal is smaller than that for Fe atoms. The calculated diffusion coefficients for Al and Fe have a significantly slower growth with a temperature in the range of 673 K ≤ T ≤1500 K. To describe the diffusion in a crystal using the molecular dynamics model, a temperature-dependent correction to the activation energy is calculated. The temperature dependence of the diffusion coefficient of aluminum atoms in an iron crystal can be represented as an Arrhenius expression with a temperature-dependent energy barrier for diffusion.

Assessment and effect of reinforcement of multi-walled carbon nanotubes in Ni-Al2O3 and Ni-SiC nanocomposite coatings using pulse reverse electrodeposition technique

“…For several processes, current reversal is a means of achieving smoother and brighter deposits, better current distribution, and less porous deposits with lower internal stresses [26]. Studies on molecular dynamics in aluminium coatings were investigated by Galashev et al [31] and few other works pertaining to coatings techniques and characterization were reported on electro spark deposition and tantalum coatings [32,33]. Savina et al [34] investigated the effect tribological characteristics of multi walled CNTs reinforced with aluminium silicon metal matrix composites.…”