In this research, we investigated the mechanical properties of NiCo binary alloy both with and without grain boundaries, across various alloy compositions. We investigated the effects of edge dislocation, alloy compositions, and grain boundaries on the mechanical properties of FCC \(NiCo\) using molecular dynamics (MD) simulations. By analyzing the influence of the grain boundaries with different alloy compositions on several mechanical properties, we were able to gain a deeper understanding of how these characteristics were modified. The elastic moduli increased with increasing grain boundaries for a specific chemical composition, indicating that \(NiCo\) becomes more rigid. The anisotropy factor analysis showed that \(NiCo\) have a natural tendency toward anisotropy, which is further influenced by the presence of grain boundaries. Grain boundaries have a significant effect on strength and ductility across a wide range of alloy compositions. These results indicate that a deeper comprehension of these implications can aid in designing improved binary alloy with superior mechanical characteristics.
