Computer Science
Scientific paper
Apr 1986
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1986gecoa..50..563c&link_type=abstract
Geochimica et Cosmochimica Acta, vol. 50, Issue 4, pp.563-575
Computer Science
7
Scientific paper
The thermodynamic properties of clinopyroxenes on the joins diopside-jadeite, CaTs-jadeite and diopside-CaTs were determined from phase equilibria and calorimetric data. For these coupled solid solutions, the random model, in which the entropy is calculated as if atoms mixed randomly on each site, is used as a base along with a formulation for the excess entropy. A non-linear least squares technique is used that has the correct functional form for weighting the data and allows determination of errors in functions calculated from derived thermodynamic parameters. The derived thermodynamic properties differ significantly from those obtained using linear regression. The excess entropy relative to the random model is negative due to short-range order, but the random model is nevertheless appropriate as a first approximation. The derived mixing entropies are compared with those obtained from a statistical mechanical model using scaled ordering energies determined from electrostatic energy calculations. There is no justification from either experimental data or theoretical considerations for continued use of molecular models for coupled solid solutions, in which the activity is taken as proportional to a mole fraction, which itself is not unambiguously defined.
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