Stability and electronic structures of the Ti-Zn intermetallic compounds: A DFT calculation

In this work, the structure properties, cohesive energies, formation enthalpies and electronic structures including band structures, total and partial density of states, difference charge densities and atomic Mulliken population analysis, of seven Ti-Zn intermediate compounds were calculated based on the first-principles calculation. By analyzing cohesive energies and enthalpies formation, it show that all Ti-Zn binary compounds are stable and can exist at low temperature. Besides, in the process of isolated Ti and Zn atomic orbital combining, Ti2Zn will release the maximum heat and TiZn16 release the minimum heat. According to Mulliken population analysis, we found the reason that the phase stabilities of TiZn5, Ti3Zn22 and TiZn16 are inferior to Ti2Zn, TiZn, TiZn2 and TiZn3, is the complexity of electrons gain and loss of Zn atoms in the former. The calculated densities of states indicates that TiZn possesses the highest structure stability followed by TiZn3, and TiZn16 possesses the least structure stability. What's more, all results demonstrate that TiZn is the most stable compound in the Ti-Zn binary phase diagram.