Structural stability of intermetallic phases in the Zr–Sn system

First-principles calculations on the electronic structure and cohesive properties of titanium stannides

“…More importantly, the shape of the valence band located between À5 eV and 2 eV can be formed due to a strong bonding between Ti 3d states and Sn 5p states, which may form typical hybridized p-d states, and a deep valley or pseudogap separates the bonding and antibonding states. This result is similar to that in the binary refractory compounds consisting of transition elements of group IVA(Ti, Zr, Hf) and elements of group IVB(C, Si, Sn) [32]. Undoubtedly, the p-d hybridization of Ti-Sn intermetallic compounds is an important atomic characteristic of strong covalent bonding between Ti and Sn and hence the electronic origin for high stability of Ti-Sn compounds.…”

Structural stability of intermetallic phases in the Si–Ti system. Point defects and chemical potentials in D88-Si3Ti5 phase

“…This ped hybridization is characteristic of strong covalent bonding between Ti and Si. The DOS of the D8 8 -Si 3 Ti 5 compound is very similar to the ones of D8 8 -Sn 3 Ti 5 [28] and D8 8 -Sn 3 Zr 5 [29]. However, in the case of the D8 8 -Si 3 Ti 5 compound, the Fermi level is in a minimum of the DOS.…”

Hydrogen solubility in zirconium intermetallic second phase particles

“…With the exception of the latter, the other phases exhibit a high degree of disorder. Extensive experimental work by Kwon and Corbett [44] subsequently modelled by Baykov et al [45] shows that at equilibrium Zr …”