A novel molecular-scale insights into the effect of Fe on structural behavior of NiTi alloy

In this study, a novel atomic insight into the addition of iron (Fe) atoms into NiTi alloy was successfully carried out using molecular dynamics simulation. The use of interatomic potential with the embedded-atom method was also compared with the experimental results. The resulting data were in the form of radial distribution function (RDF), structure factor S(q), and local structure. This study indicates that the addition of Fe atoms into NiTi alloy effects the atomic packing density, which is shown by the difference in the first peak intensity in RDF and S(q). Local structures such as bcc, fcc, hcp, and ico also experienced differences in number appearance.