The electronic structure and mechanical properties of MgCu2 Laves phase compound

Ab initio calculations have been performed to calculate the density of states (DOS), charge density distribution and enthalpy of formation of MgCu2 Laves phase compound based on the method of augmented plane waves plus local orbitals (APW+lo) to reveal its electronic structure. The results show a covalent bonding between Cu–Cu and a metallic bonding between Mg–Cu in MgCu2 that are similar in TiCo2 and TiCr2. Hardness and reduced Young's modules of the three compounds are measured by nano-indenter. Differences in the mechanic properties can be explained by the calculated bonding characteristics.