DOI: 10.1039/A708907D
(Paper)
Reference Section for: Chem. Commun., 1998, 627-628
Hybrid Monte Carlo and lattice dynamics simulations: the enthalpy of mixing of binary oxides
(Note: The full text of this document is currently only available in the PDF Version )
John A. Purton, Jon D. Blundy, John A. Purton, Mark B. Taylor, Gustavo D. Barrera and Neil L. Allan
Abstract
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.
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