Molecular dynamics study of oxygen-ion diffusion in yttria-stabilized zirconia grain boundaries

Abstract

This work focuses on understanding the oxygen-ion transport through the mixed Grain Boundaries (GBs) present in Yttria-stabilized zirconia (YSZ), a common solid oxide fuel cells (SOFCs) electrolyte. The mixed GBs,...

Potential Driven Volume Diffusion in Nanoporous AgBi at Room Temperature

“…where S = 4π(r 0 + l) 2 is the outer contour of Bi shell, V n is molar volume of Bi shell, D is described as Arrhenius Formula, [37] 0…”

“…Atomic diffusion generally takes place at various mediums including grain interior, [ 1 ] grain boundary, [ 2,3 ] crystal surface, [ 4 ] and heterogeneous interfaces. [ 5 ] Refine manipulation over atom behaviors at different scales is an everlasting topic in materials science, [ 6 ] physics of condensed matter, [ 7 ] surface physics, [ 8 ] and synthetic chemistry.…”

Oxygen Diffusion in Ceramic Mixed Conducting La0.6Sr0.4Co0.2Fe0.8O3−δ : The Role of Grain and Twin Boundaries

“…[44][45][46] 37 3. As has been pointed out recently by Madrid Madrid et al 47 and Liu et al 48 polycrystalline ceramic samples contain a broad array of grain boundary types but are dominated by high angle general or mixed boundaries (tilt and twist) and have only a small proportion of the highly symmetric Coincidence Site Lattice (CSL) (tilt or twist), which have been studied extensively both experimentally and theoretically. The transport properties of these mixed boundaries are not, a priori, identical, as has been predicted by simulation of gadolinia doped ceria 12 and experimentally observed in ceramic aluminas, [49][50][51] yttrium doped barium cerate 11 and very recently in yttria stabilised zirconia.…”

“…The transport properties of these mixed boundaries are not, a priori, identical, as has been predicted by simulation of gadolinia doped ceria 12 and experimentally observed in ceramic aluminas, [49][50][51] yttrium doped barium cerate 11 and very recently in yttria stabilised zirconia. 47 Thus, polycrystalline ceramic samples will have a percolative network of pathways for the transport of oxygen and the resultant effective diffusion coefficient will depend upon microstructure. Attempts have been made to account for this complexity in calculating the resultant effective diffusion coefficient, 52,53 but it is clear that real ceramic system will differ strongly from the idealised model shown in Fig.…”