Exploring the impact of hydrostatic pressure on the structural, electronic and mechanical properties of ZrNiPb half-Heusler alloy: A DFT approach

• DOI: 10.1142/s021797921850248x
• Publication Date: 2018-07-27T05:25:40Z
• Authors: M. I. Babalola; B. I. Adetunji; B. E. Iyorzor; A. Yaya
• Keywords: Shear modulus; Hydrostatic pressure; Poisson's ratio; Brittleness; Density of states

The structural, electronic, elastic and mechanical properties of ZrNiPb half-Heusler alloy under pressure ranging from 0 to 25 GPa have been studied using the density functional theory within generalized gradient approximation (GGA). results ambient condition were in good agreement with available theoretical experimental data. Our electronic structure state show that is an indirect bandgap semiconductor a narrow energy gap 0.375 eV. Based on calculated constants (C[Formula: see text], C[Formula: text] text]), Young’s modulus (E), Poisson’s ratio ([Formula: Shear (G), Zener anisotropy factor (A) brittle-ductile behaviors discussed. shows undergoes relatively small volume change during uniaxial deformation. We chemical bonds are stronger due high value text].