Issue 6, 1994
From the journal:

Journal of Materials Chemistry

Atomistic simulation of the surface structure of spinel

Mark J. Davies,   Stephen C. Parker  and  Graeme W. Watson  

Abstract

We present the results from a recent study of the structure and energies of the low-index surfaces of spinel (MgAl2O4) using atomistic simulation techniques. These illustrate the complexity of modelling the surfaces of ternary oxides, particularly since cation ordering, resulting in the formation of inverse spinel, plays a crucial role in determining the relative surface stability. The simulations show some agreement with the very limited experimental data available for the spinel class of compounds. However, agreement with the most common experimental morphologies requires the consideration of kinetic factors.

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Article information

DOI
https://doi.org/10.1039/JM9940400813
Article type
Paper

J. Mater. Chem., 1994,4, 813-816

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Atomistic simulation of the surface structure of spinel

M. J. Davies, S. C. Parker and G. W. Watson, J. Mater. Chem., 1994, 4, 813 DOI: 10.1039/JM9940400813

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