Abstract

Alloys are metal materials with multi-principal components that have improved mechanical properties. In this research, we used the Molecular Dynamics (MD) simulation to investigate the mechanical properties of a ternary alloy: Fe-Cu-Ni at different temperatures, with increasing Cu and Ni concentrations on Fe. Four Fe(100-2x)CuxNix models, where x varied from 1% to 4%, were created using Atomsk. These alloys were pre-heated to 1000K to randomize the atoms' initial configuration and then allowed to equilibrate to guarantee the thermodynamic stabilization of the atoms. The tensile loading was applied using a constant strain rate of 10^10 s^(-1) to allow plastic deformation. Similarly, the Fe, Cu, and Ni metals with similar configurations were also simulated to compare the results. The modulus of elasticity (E) of Fe, Ni, and Cu was calculated to be 128.8 GPa, 179.55 GPa, and 46.8 GPa, respectively, at 300K. The results reveal that Fe0.98Cu0.01Ni0.01 at 300K has better stiffness, and an increased elastic modulus of 133.44 GPa as compared to Fe, and the Ultimate Tensile Strength (UTS) peaked among the other models. The outcomes of the simulation demonstrated a strong linear correlation among temperature, percentages of Cu-Ni concentrations, and the mechanical properties: Elastic modulus and UTS; which may facilitate new alloy nanomaterials designs.