Jump to main content
Jump to site search

Issue 19, 2018
Previous Article Next Article

Atomistic simulations of ion migration in sodium bismuth titanate (NBT) materials: towards superior oxide-ion conductors

Author affiliations

Abstract

Ion migration in Na0.5Bi0.5TiO3 (NBT) was investigated by molecular dynamics (MD) simulations and molecular static (MS) simulations. In MD simulations (>104 ions), performed for simulation times of tsim = 0.3 ns and at simulation temperatures in the range 1200 ≤ T/K ≤ 2400, oxide ions exhibited appreciable diffusivity, with derived activation enthalpies lower than 0.8 eV, whereas sodium and bismuth cations displayed no diffusion at the temperatures and on the time scale of the simulations. MS calculations yielded high activation barriers (>2 eV) for the migration of these cations. These results strongly suggest that the contribution of A-site cations to the total ionic conductivity is negligible. Bismuth vacancies and sodium vacancies were found to be detrimental to the rate of oxygen diffusion. The effect of ordered arrangements of Bi3+/Na+ cations on oxygen tracer diffusion was also examined by MD simulations. The (111)-ordered structure was seen to display higher rates of oxygen diffusion than the (100)- and (110)-ordered structures. MS calculations of the individual barriers for oxygen-ion jumps provided insights into this behavior. Our simulation results thus suggest design rules for developing superior low-temperature oxide ion conductors based on NBT perovskites and related materials.

Graphical abstract: Atomistic simulations of ion migration in sodium bismuth titanate (NBT) materials: towards superior oxide-ion conductors

Back to tab navigation

Supplementary files

Publication details

The article was received on 19 Mar 2018, accepted on 19 Apr 2018 and first published on 19 Apr 2018


Article type: Paper
DOI: 10.1039/C8TA02545B
Citation: J. Mater. Chem. A, 2018,6, 9116-9123
  •   Request permissions

    Atomistic simulations of ion migration in sodium bismuth titanate (NBT) materials: towards superior oxide-ion conductors

    H. Zhang, Amr. H. H. Ramadan and R. A. De Souza, J. Mater. Chem. A, 2018, 6, 9116
    DOI: 10.1039/C8TA02545B

Search articles by author

Spotlight

Advertisements