Synthesis of a BaO thin film supported on MgO(001) using a shell-model amorphisation and recrystallisation strategy

Literature Information

Publication Date 2002-09-17
DOI 10.1039/B205725P
Impact Factor 3.676
Authors

Dean C. Sayle, S. Andrada Maicaneanu, Graeme W. Watson


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Abstract

An amorphisation and recrystallisation strategy with a shell model representation of ionic polarisability has been used to generate models for thin BaO films supported on an MgO(001) substrate. The resulting BaO thin film includes a complex 〈101〉 dislocation network, the core structures of which have mixed screw-edge and pure edge character. The atomistic core structures of two such dislocations are deconvoluted and presented using graphical techniques. Intermixing of cations across the interfacial plane is observed to be of the order of 1–3%. The amorphisation and recrystallisation strategy improves upon the analogous rigid ion approach in that it enables the ions to retain significant mobility even after recrystallisation enabling additional annealing steps to be performed to allow the ions to rearrange further into low energy configurations. Conversely, the computational cost of such calculations is considerably higher.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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