Molecular Dynamics Study on Tensile Strength of Ni-10Cu Alloy with Pre-existing Σ3 Grain Boundary

Molecular dynamics simulations were performed to understand the mechanical properties of Ni-10Cu alloy with pre-existing faceted Σ3 [111] 60° {11 8 5} grain boundary under uniaxial tensile loading at various strain rates and temperatures. An atomistic level tensile deformation study was carried out at different temperatures ranging from 100–500 K and at different strain rates ranging from 108–1010 s−1. From this investigation, it was found that with the increase in temperature, both Young’s modulus and yield strength tend to decrease; whereas with an increase in strain rate, both show an increased value. The dislocation extraction algorithm study revealed that the presence of a high amount of dislocation at high strain rates and low temperatures leads to increase in the ductility of alloy system.