Activation volumes of oxygen self-diffusion in fluorite structured oxides

Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO2

Theoretical prediction of self-diffusion in a metal oxide in a wide range of thermodynamic conditions has been a long-standing challenge. Here, we establish that combining the formation free energies and migration barriers of all charged oxygen defects as calculated by density functional theory, within the random-walk diffusion theory framework, is a viable approach to predicting oxygen self-di...

Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO Citation

Citation Youssef, Mostafa, and Bilge Yildiz. "Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access ...

Diffusion in Oxides

Enhanced ionic motion in some fluorite-structured solid solutions

Bulk ionic conductivity, Ionic Thermal Current (I.T.C.), and Thermally Stimulated Polarization Current (T.S.P.C.) studies are reported for the system Bal-,LaXF2+, (0.12 x loe2 < x < 0.45). The obtained results are illustrative for the compositional dependence of the ionic conductivity of anion-excess solid solutions. For small solute content simple associates as well as free mobile fluoride int...

Electronic structures and optical properties of some fluorite structured intermetallics

The electromc energy band structures of three interrnetalhc compounds have been