We present two novel methods for the calculation of the enthalpies of mixing of oxides; both the sampling of many different configurations and the effects of ionic relaxation, which have been largely neglected in previous studies, are crucial.
J. A. Purton, J. D. Blundy, J. A. Purton, M. B. Taylor, G. D. Barrera and N. L. Allan, Chem. Commun., 1998, 627 DOI: 10.1039/A708907D
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