Dislocation analysis and structural characteristics of feal alloys under different heating rates using molecular...

In this study, molecular dynamics simulations are performed to investigate the dislocation behavior and structural characteristics of ferroaluminum (FeAl) alloys under different heating rates. This alloy has a remarkably low cost, is easy to fabricate, and exhibits good corrosion, sulfidation, and oxidation resistance, making it suitable for applications such as furnace fittings, heating elements, and heat exchange pipes. Molecular dynamics simulations are frequently used to analyze the behavior of atoms and molecules based on physical laws, such as classical Newtonian mechanics. During the heating process, the temperature increases from 300 K to 2500 K, exceeding the material's melting point. The effect of the heating rate varies at 44, 27, 20, and 16 K ps^-1. The results indicate that higher heating rates cause dislocations to occur at higher temperatures in the bcc crystal structure, whereas lower heating rates result in dislocations at lower temperatures. Additionally, faster heating rates cause phase transitions to take place at higher temperatures compared to slower heating rates, influencing the distribution of local structures during the transition phase. This study primarily aims to enhance the understanding of structural changes in the FeAl alloy at the atomic scale.