Abstract
The bonding characteristics and site occupancies of the intermetallic compound Zr3Al2 alloyed by Ti, V and Cr elements have been investigated using first-principles methods based on density functional theory. By calculating the impurity formation energy, the alloying elements Ti, V, and Cr prefer to occupy the Zr3 site in Zr3Al2 compound. The lattice parameter and bond length after alloying at Al site are also discussed. The results showed that alloying elements Ti, V, and Cr are beneficial to improve the internal atomic forces of Zr3Al2. The bonding characteristics and mechanism of site preference in pure and alloyed Zr3Al2 are analyzed with differential electron density as well as density of states. It can be concluded that the bonding charge accumulation at the Zr3 site is along X–Al (X=Ti, V and Cr) directions while the bonding charge depletion is along X–Zr3 directions by analyzing the differential electron density of (110) plane after replacing Al with Ti, V and Cr. Total and partial density of states analysis showed that there is a strong hybridization between Al 3s-states and transition metal d-states.
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