Investigation on Co-based half-Heusler alloy: A DFT approach

Abstract

Metallic half-Heusler alloy CoNiSb is investigated under first-principle formalism by Quantum Espresso package. The density of states and electronic band structure plot confirms the metallic nature of this alloy. Elastic coefficients are also computed for this cubic structure and then various mechanical properties such as bulk modulus, shear modulus, Young’s modulus, and Poisson's ratio are estimated. These obtained values suggest the better rigidity, and hardness of this alloy. Owing to this metallic behaviour with good mechanical properties and non-corrosive features of this alloy due to cobalt, this alloy can be bio-compatible material and can be used for medical implants and surgeries.