A Novel Atomic Structural Analysis of NiTiCu x Alloy Using Molecular Dynamics Simulation

In this study, a novel atomic structural analysis of the addition of copper (Cu) atoms into NiTi shape memory alloys (SMAs) was successfully performed using molecular dynamics simulations. The interatomic interactions were modeled using the Embedded Atom Method (EAM) potential, and the simulation results were compared with available experimental data. The atomic structural characteristics were evaluated through radial distribution functions (RDF), structure factors S ( q ), and local atomic structure analysis. The results indicate that the incorporation of Cu atoms into the NiTi alloy alters the atomic packing density, as reflected by changes in the first peak intensity of the radial distribution functions (RDF) and structure factors S(q). Furthermore, variations were observed in the populations of local structures, including body‐centered‐cubic (bcc), face‐centered‐cubic (fcc), hexagonal‐close‐packed (hcp), and icosahedral (ico) configurations; however, these changes were not significant.