A first principles calculation of Ni-16Cr and Ni-16Mo alloys

Ashish Pathak, Kumud Kant Mehta, Ashok Kumar Singh


The present paper describes the structural stability and mechanical properties of the phase for Ni-16Cr and Ni-16Mo alloys using first principles density functional theory (DFT) within generalized gradient approximation (GGA). The equilibrium lattice constant values of these alloys are in good agreement with the experimental data obtained by X-ray diffraction technique. The formation energy per atom values suggests that the phase of both alloys is stable. The Ni-16Mo alloy is energetically more stable than Ni-16Cr. Both alloys satisfy the Born stability criteria in terms of elastic constants and are associated with ductile behaviour based on shear to bulk modulus ratios. Both alloys show an anisotropic behaviour. The Ni-16Mo alloy exhibits higher anisotropy than the Ni-16Cr one.


Alloys; First-principles; Crystal structure; Physical properties

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