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 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. © 2017 Universidad Nacional Autónoma de México, Centro de Ciencias Aplicadas y Desarrollo Tecnológico. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).