Diffusion in gadolinium doped ceria thin films: a combined Monte Carlo and molecular dynamics study
文献信息
The mobility of oxygen ions at surfaces and interfaces in solid oxide fuel materials is controversial. Experiments are complex and conflicting results for grain boundary and surface O2− diffusion have been obtained. Thus, it is not clear what the necessary conditions are to optimise O2− diffusion during the manufacturing process. To aid the interpretation of experimental results, combined Monte Carlo and molecular dynamics simulations were applied to model thin films of CeO2 on binary oxide substrates. The objective of this work is to determine the effects of both tensile lattice strain and segregation on the calculated diffusion coefficients. The distribution of Gd3+ and O2− ions has been interpreted as evidence for the formation of a space charge layer at both the interface and surface. The space charge layer impacts the calculated diffusion coefficients at the thin film surface. Moderate tensile strain in the CeO2 thin film has little influence on the segregation of Gd3+ ions.
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














