Oxygen diffusion in the Ti3X alloys with elements from the IIIA or IVA groups and stability of their DO19 crystal structure

Oxygen diffusion in Ti3X binary alloys, where X = Al, Ga, In, Si, Ge, or Sn, with the hexagonal close-packed DO19 crystal structure has been investigated in the 600–1200 K temperature range by kinetic Monte Carlo simulations, using the activation energies and exponential prefactors obtained from the literature. The results predict a vastly reduced oxygen mobility relative to that in α-Ti, in particular, along the basal directions, with the most notable reduction in the diffusivity evaluated for the alloys with heavier elements In and Sn. However, an insight from the crystal structure prediction based on the USPEX evolutionary optimization algorithm and first principles total energy calculations, suggests that the DO19 type crystal lattice is not the most stable for the elements in the carbon group. Rather, a distorted lattice with an orthorhombic crystal and spacegroup number 63 is predicted to be stable in the case of Sn, whereas larger tetragonal structures are predicted to be stable for Si and Ge. The ...