Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation

Abstract In recent years, the development of ferroaluminum (FeAl) alloy materials in the industrial world increases rapidly. However, the influence of various conditions on the fabrication process remains underexplored. This study investigates the effect of pressure on the solidification process of FeAl alloy materials. A new indication of material characteristics at the atomic level is proposed using molecular dynamics simulations. The embedded atom method (EAM) is also investigated by comparison with experimental results. The results indicate that the pressure during the solidification process plays a significant role in the formation of the local structure of FeAl material. The results also suggest that the pressure has a major influence on the increasing intensity of the first peak in the radial distribution function g(r) and structure factor S(q), with increases of 32.71% and 33.39% at 40 GPa compared to 0 GPa, respectively.