I need to determine the density of various oxide solid solution phases (e.g. spinel, silicates, pseudobrookite, etc.) as a function of composition and temperature. I want to use this information in OpenFOAM multiphysics models.
Does anyone perhaps have a reliable set of data, or an empirical relationship that I could use?
Thanks for the help.
Johan
It would be convenient to identify the phases that may be present at a given composition, as we do not necessarily have a single homogeneous phase. For that you may search for published references including either the ternary phase diagram of the considered system or related binary phase diagrams. You may possibly find such phase diagrams at the rather comprehensive collections available from ACerS-NIST ─ Phase Equilibria Diagrams Database (*), or at Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology ─ New Series, published by Springer.
Solid solutions certainly occur for some composition ranges. Once we have identified its components ─ either pure elements or intermediate crystalline phases ─ we can use a simple linear mixture rule to obtain a coarse estimate of its molar volume, based on the ideal solid solution assumption.
Applying a linear mixture rule directly to densities would not be consistent with the ideal solution assumption and may possibly conduct to larger estimation errors. Better estimates may be possible for the actual (i.e. non-ideal) solid solution, by considering intermediate molar volume data, and/or relying at suitable thermodynamic-based models. You may also alternatively rely at software-based estimates.
(*) http://ceramics.org/publications-and-resources/phase-equilibria-diagrams
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