Mechanical properties of Ni-based solid solution alloys: A first principles study

Present work describes the structural stability and mechanical properties of Ni-based binary and ternary alloys. These alloys have been evaluated using first principles density functional theory (DFT) within generalized gradient approximation (GGA). The equilibrium lattice constant values of the γ phase in these alloys are in good agreement with the experimental data obtained by X-ray diffraction. The values of formation energy per atom of the ternary alloys are considerably lower than the Ni-16Cr binary alloy. These alloys satisfy the mechanical stability criteria in terms of elastic constants and possess ductile behaviour based on shear to bulk ratios.