Oxygen Dynamics in Y2O3 doped Bi2O3: (Bi0.8Y0.2)2O3 and (Bi0.6Y0.4)2O3

The high ionic conducting delta-phase of Bi2O3 can be stabilized at ambient temperature in a range of compositions, viz., (Bi1-xYx)2O3 (x=0.1 -0.5). We would measure quasielastic neutron scattering (QENS) spectra for (Bi0.8Y0.2)2O3 and (Bi0.6Y0.4)2O3 from 300 K to 1050 K. Our ab initio molecular dynamics calculations show that macroscopic diffusion (although less) is attainable in yttria stabilized Bi2O3 at much lower temperatures, which is more suited for technological applications. . Our molecular dynamics simulation shows that diffusion in (Bi1-xYx)2O3 (x=0.1 - 0.5) starts at a smaller rate yet macroscopic diffusion is attainable at a low temperature of around 600 K. The study of (Bi0.8Y0.2)2O3 and (Bi0.6Y0.4)2O3 would enable us better to understand the role of non-stoichiometry and structural disorder in leading to high diffusion coefficient of oxygen atoms in doped compounds.