Structural analysis of FeTi alloys across a wide temperature range using molecular dynamics simulation

R Ridwan and R Arifin, MATERIALS LETTERS, 400, 139177 (2025).

DOI: 10.1016/j.matlet.2025.139177

This study investigates a novel atomic-level perspective for structural analysis of FeTi alloy under different temperature ranges using molecular dynamics simulation. The interatomic potential used is also investigated by comparison with experimental results. The results indicate that the first peak of the radial distribution function g (r) and structure factor S(q) shows higher intensity with decreasing temperature. This study shows that the local structures of body-centered cubic, face-centered cubic, and icosahedral structures increase as the temperature decreases. However, the icosahedral local structure has the highest percentage increase, with a 445.63 % rise in its presence at 300 K compared to 1700 K.

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