Influence of Different A Elements on Bonding and Elastic Properties of Zr₂AC (A = Al, Si, P, S): A Theoretical Investigation

摘要

Extended Hückel tight-binding band structure calculations are used to address the chemical bonding and elastic properties of Zr2AC (A=Al, Si, P, and S). Elastic properties are interpreted by analyzing the density of states and the crystal orbital overlap population for the respective phases. Our results show that the bulk modulus of these ternary compounds is determined by the strength of Zr-A bonds.