A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia

A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces

“…[39,40] Also the relative stabilityo ft he stepped model with respect to the terrace is similart ot he data we obtained. [39] On the direction perpendicular to the step, the supercells are as large as the d distance reported in Ta ble 1, that is, they include one step and the whole terrace separating it from the next step.…”

“…[38] In the case of stepped zirconia surfaces, there are no computational reports concerninga dsorption of single metal atoms. However, both oxygen adsorption [39] and depletion [40] (i.e. creationo fo xygen vacancies) on step-edges of yttria-stabilised ZrO 2 surfaces have been computationally studied, showing that, on the one hand, reduced oxygen speciesa re preferentiallyb ound to unsaturated cationso ns teps, while, on the other hand, oxygen vacancies tend to segregate in subsurface position, both on regular and stepped surfaces.…”

Microstructure of platinum films on YSZ prepared by pulsed laser deposition

“…In our former work we found for the interface between (1 1 1) YSZ and platinum a much smaller lattice misfit than for the interface between (1 0 0) YSZ and platinum [13]. The interaction term and the mismatch term depends on the lattice misfit and, therefore, both terms should be larger for platinum on YSZ (1 0 0) than for platinum on YSZ (1 1 1) [29]. In platinum on polycrystalline YSZ, the above-mentioned lattice misfits and also other lattice misfits (probably even larger ones) should occur, since polycrystalline YSZ also has crystals with other orientations.…”

“…The surface energy of quartz glass is 0.3 J/m 2 (this is the value at the melting point, since other values are not available and the value at the growing temperature of 400 1C should be closely comparable [27,28]) and of YSZ (1 1 1) is 0.641 J/m 2 [29]. Also considering Eq.…”

Atomistic study of segregation and diffusion of yttrium and calcium cations near electrolyte surfaces in solid oxide fuel cells

“…Lee et al [32] have successfully predicted yttrium concentrations as a function of the depth from YSZ (1 0 0) surface by developing a hybrid Monte Carlo-molecular dynamics algorithm. Besides, the effect of steps existing at the YSZ surface on segregation energetics has been revealed using a reactive force field approach [33,34]. Yoshiya et al [35] have examined yttrium segregation energy at various types of YSZ GBs using chemical potential concepts and an empirical potential framework to estimate the local equilibrium concentration of yttrium at GBs.…”