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Accommodation of the misfit strain energy in the BaO(100)/MgO(100) heteroepitaxial ceramic interface using computer simulation techniques

1994; Royal Society of Chemistry; Volume: 4; Issue: 12 Linguagem: Inglês

10.1039/jm9940401883

1364-5501

Dean C. Sayle, Stephen C. Parker, John H. Harding,

X-ray Diffraction in Crystallography

Static atomistic simulation techniques have been employed to investigate the accommodation of the misfit strain energy in the BaO(100)/MgO(100) interface. The materials return to their natural (bulk) lattice parameters a few planes from the interface, while maintaining expanded or contracted lattice parameters at the interface to ensure charge matching of counter ions. BaO also forms three-dimensional islands when grown on MgO(100), in accordance with molecular beam epitaxy results. This behaviour is attributed to the instability of a monatomic BaO layer on MgO compared with a BaO bilayer.