Monte Carlo simulations of gadolinium doped ceria surfaces

Analyzing the grain‐boundary resistance of oxide‐ion conducting electrolytes: Poisson‐Cahn vs Poisson‐Boltzmann theories

“…The second deficiency concerns the spatial variation of oxygen vacancies in space‐charge layers. APT studies of grain boundaries in Ce 0.9 Nd 0.1 O 1.95 and Ce 0.7 Nd 0.3 O 1.85 , as well as atomistic simulations of grain boundaries and surfaces in Gd 2 O 3 ‐substituted CeO 2 , find co‐accumulation of acceptor cations and oxygen vacancies. It is impossible for such behavior—co‐accumulation of oppositely charged defects—to emerge from a dilute‐solution approach (see Equation 1).…”

Advancing the multiscale understanding on solid oxide electrolysis cells via modelling approaches: A review

“…It is also found that the size of Ni clusters exerted no effect on the strength of CO2 adsorption. reproduced with permission [33], copyright 2018, Elsevier.…”

Diffusion in gadolinium doped ceria thin films: a combined Monte Carlo and molecular dynamics study

“…A number of computational studies have indicated that the subsurface layer is the most energetically favourable position for the oxygen vacancies. 26,35,42 This is not observed for simulations in which the Gd 3+ ions are randomly distributed and the number of O 2ions and vacancies in the sub-interface and sub-surface layers is similar to the remainder of the thin film. The central portion of the thin film has vacancies at a much lower level.…”

“…This is in contrast to calculations performed on the bulk material where ordering of the Gd 3+ ions into nanodomains during the Monte Carlo simulations results in a reduction of the oxygen ion conductivity. 35,46 The greatest value of diffusion coefficients is for the FeO substrate (it is approximately 1.5 times greater than for the other substrates) and for the MnO substrate there is a similar value to that of MgO despite the increased spacing and the formation of dislocations in the thin film structure.…”

“…However, even with MC swaps the sampling of configurations will be very inefficient when the difference in energy is very large and it is necessary to allow the ions to adjust their positions in order to minimise the energy difference. Each configuration was relaxed using the damped-MD fast inertial relaxation engine, FIRE, algorithm 33,34,35 so that the energies were converged to within 1.0x10 -5 eV. An advantage of the FIRE approach is that it is easily parallelisable.…”