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Issue 12, 1994
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Accommodation of the misfit strain energy in the BaO(100)/MgO(100) heteroepitaxial ceramic interface using computer simulation techniques

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

Abstract

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.

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Article type: Paper
DOI: 10.1039/JM9940401883
Citation: J. Mater. Chem., 1994,4, 1883-1887
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    Accommodation of the misfit strain energy in the BaO(100)/MgO(100) heteroepitaxial ceramic interface using computer simulation techniques

    D. C. Sayle, S. C. Parker and J. H. Harding, J. Mater. Chem., 1994, 4, 1883
    DOI: 10.1039/JM9940401883

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