Structural, Thermal, and Electronic Investigation of ZrCo1-xNixBi (x=0, 0.25, 0.75, and 1) Half-Heusler Alloys

Abstract

This article presents the theoretical evaluation of the structural, mechanical, thermal and electrical properties of half-Heusler (ZrCo1-xNixBi = 0, 0.25, 0.75 and 1) alloys in the framework of density functional theory (DFT) that is implemented in WIEN2k code. Equilibrium lattice parameters are found agree with previous literature. Several calculated mechanical properties are revealed that all studied alloys are mechanically stable. According to the critical values for B/G, Ni-doped ZrCoBi alloys are ductile, whereas ZrCoBi and ZrNiBi are brittle. The band structure and density of states of the present compounds show that ZrCoBi has a semiconducting nature, while Ni-doped ZrCoBi has a half-metallic nature. The structural reforms, brought to ZrCoBi as the Ni-dopant concentration increases at the site of Co-atom, showed an increase in its metallicity, conductivity and ductility, and a decrease in its rigidity, stiffness, minimum thermal conductivity, melting and Debye temperatures. According to the results obtained, ( ZrCo1-xNixBi = 0, 0.25, 0.75 and 1) alloys could have potential thermal and electronic applications.

Keywords

• ZrCoBi
• First principles
• Half-Heusler compounds
• Electronic structure
• Ni/Co Substitution