Calculation of crystal cohesive energy of ZrB 2 compound

Abstract

The valence electron structure (VES) of ZrB₂ was set up with the bond length difference (BLD) method based on empirical electron theory (EET) of solids and molecules, and there were 43 potential hybridization combinations. Based on the calculation result of the melting point, the 16th hybridization step of Zr atom and fifth hybridization step of B atom are ascertained as the final hybridization combination. Therefore, the covalent electron number and the bonding energy of the strongest bond (the B–B bonds), the theoretical melting point, and the crystal cohesive energy of the ZrB₂ compound can be figured out.

Keywords

ZrB2 / empirical electron theory (EET) / valence electron structure (VES) / crystal cohesive energy (CCE)