Computer Science
Scientific paper
Oct 1994
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1994gecoa..58.4049v&link_type=abstract
Geochimica et Cosmochimica Acta, vol. 58, Issue 19, pp.4049-4063
Computer Science
3
Scientific paper
The method of prediction of enthalpy of formation is based on the parameter H O 2- cation (comp). The calculation of this parameter requires the knowledge of crystallographical and optical properties of minerals: refractive index, molecular volume, average distances, and shortest bond lengths of cation-oxygen, in all sites involved in the compounds. From the initial work on the two oxides minerals and extended to three oxide and three site bearing compounds valid for sites occupied by a single cation, the generalisation of the method of prediction to multisite compounds has been undertaken by proposing some new considerations in the calculation of H f , oxides o which are the following: 1. 1) make the distinction between sites occupied either by one either by more than one cation; 2. 2) use a new formulation of the parameter H O 2- cation (comp) of sites occupied by more than one cation; 3. 3) consider the existence in some polyhedra, of extra long bond length cation oxygen; 4. 4) take into consideration the nonoxygen bridges between two nearest neighbor polyhedra, necessary to the calculation of the enthalpy of formation from the constituent oxides; 5. 5) introduce an evaluation of the prediction error related to the error standard deviation of measured bond lengths. This method has been tested on a great number of minerals and artificial compounds belonging to the system Li 2 O-Na 2 O-K 2 O-BeO-MgO-CaO-MnO-FeO-Fe 2 O 3 -Al 2 O 3 -SiO 2 -H 2 O. An example of calculation of H f , oxides o and H f o has been given in detail with a new evaluation of the error of prediction on a well-known mineral, muscovite.
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