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• W2010880545 abstract "We present a transferable technique for the preparation of atomistic models mimicking ion conductor heterolayers grown by molecular beam epitaxy. On this basis, CaF2/BaF2 sandwich structures involving (100), (110), and (111) interfaces were explored. Our molecular dynamics simulations reveal a close interplay of interface-driven lattice deformation and resulting dislocations with the fluoride ion redistribution and local conductivity. From this, an interfacial core region of about 1 nm thickness can be assessed, accompanied by a space charge zone in BaF2 that is, however, three times thicker. Significant conductivity effects owing to charge carrier redistribution are found, which are closely related to the experimental results on this system." @default.
• W2010880545 created "2016-06-24" @default.
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• W2010880545 date "2009-01-05" @default.
• W2010880545 modified "2023-10-02" @default.
• W2010880545 title "Molecular Dynamics Modeling of Nanoscale CaF₂/BaF₂ Heterolayer Structures" @default.
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• W2010880545 doi "https://doi.org/10.1021/jp808658g" @default.
• W2010880545 hasPublicationYear "2009" @default.
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