Effect of defect clustering on the high-pressure behaviour of wüstite. High-pressure X-ray diffraction and lattice energy simulations
文献信息
Camilla Haavik, Svein Stølen, Michael Hanfland, C. Richard A. Catlow
The effect of pressure on the defect structure and phase relations of wüstite, Fe1−xO, has been studied by high-pressure X-ray diffraction and lattice energy simulations. Both the experiments and the simulations suggest that the bulk modulus of wüstite does not vary significantly with composition, and moreover does not seem to depend on the defect structure of the compound. Thermodynamic modeling using a composition independent bulk modulus of 150 GPa suggests a significant widening of the stability field of wüstite relative to iron and magnetite at high pressure. This conclusion is in general agreement with the increased binding energy of defect clusters in wüstite at high pressure.
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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.














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