PUMA
Istituto di Geoscienze e Georisorse     
Ottonello G. Energetics of multiple oxides with spinnel structure. In: Physics and Chemistry of Minerals, vol. 13 (2) pp. 79 - 90. Springer, 1986.
 
 
Abstract
(English)
A thermodynamic model for multiple oxides with spinel structure based on the atomistic approach (lattice energy, enthalpy, bulk modulus) and semi empirical estimates (heat capacity functions, entropy, thermal expansion) is presented. The model fits the experimental high temperature free energy values of the reference compounds, with a mean absolute error of 0.65 percent (19 values). The standard state stable configuration of most reference compounds is shown to be achieved at a local minimum in the free energy vs. degree of inversion function. This is interpreted as evidence of internal consistency of the model.
URL: http://link.springer.com/journal/269
Subject chemical thermodynamic models
multiple oxides
enthalpy calculations
crystal chemical parameters


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