Accommodation of the misfit strain energy in the BaO(100)/MgO(100) heteroepitaxial ceramic interface using computer simulation techniques
- 1 January 1994
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of Materials Chemistry
- Vol. 4 (12) , 1883-1887
- https://doi.org/10.1039/jm9940401883
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.Keywords
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