A MOLECULAR DYNAMICS STUDY ON THE MECHANICAL PROPERTIES OF FE-CU-NI NANOPILLAR UNDER UNIAXIAL TENSILE LOAD

Alloys are metal materials with multi-principal components that have improved mechanical properties. Iron (Fe) is used extensively, due to its outstanding conductivity and mechanical qualities; nevertheless, rusting occurs more frequently with Fe than with other materials. Studies using various Fe alloys (such as Fe-Ni, Fe-C, etc.) have been carried out to enhance its characteristics. The mechanical properties of Fe-Cu-Ni alloy are yet to be explored. In this research, we used the Molecular Dynamics (MD) simulation approach to study the mechanical properties of FeCuxNix alloy at different temperatures, with increasing Cu and Ni concentrations on Fe where x varies from 1% to 4%. Four FeCuxNix alloy models with different Cu-Ni contents, within the above-mentioned range, 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. Subsequently, the alloys underwent cooling to the desirable temperature (300, 400, 500 K) to release residual stress and relax for 50 picoseconds prior to tensile loading. For 30 picoseconds, in this study each model were pulled with a constant strain rate of 10 10 to allow elastic and plastic deformation to occur. 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 using the same strain rate under similar conditions. According to our research, FeCu0.01Ni0.01 at 300K has better physical characteristics, including an increased elastic modulus of 133 GPa and an Ultimate Tensile Strength (UTS) of 9 GPa. The outcomes of the simulation demonstrated a strong linear correlation between temperature, UTS, and Cu-Ni content. Elastic modulus and UTS both decrease as the temperature increases; similarly, elastic modulus and UTS both drop when Cu-Ni content increases.