Effect of Fe/Ti Ratio on Atomic Structure of FeTi Alloys: Insights From Radial Distribution Function, Structure Factor, Density, and Local Structure Analysis via Molecular Dynamics

The different atomic percentages of Fe and Ti during the solidification process and their influence on the local atomic structure of ferrotitanium alloys have been investigated using molecular dynamics simulations. To examine the material's atomic characteristics, we perform the calculation of the radial distribution function (RDF) and structure factor S ( q ) at 300 K. The results show that variations in atomic composition lead to differences in the formation of local structures. The body‐centered cubic structure becomes increasingly prominent when the Fe content is higher than the Ti content. In contrast, the hexagonal close‐packed structure decreases in occurrence as the Fe composition increases. Furthermore, the RDF obtained in this study shows that increasing Fe content leads to a decrease in the positions of the first, second, and third peaks, indicating changes in the local atomic density. In contrast, the structure factor S ( q ) exhibits the opposite trend, where a higher Fe atomic percentage relative to Ti results in larger first, second, and third peak positions.