In:
Journal of the American Ceramic Society, Wiley, Vol. 79, No. 8 ( 1996-08), p. 2033-2040
Abstract:
The CaO–MgO system is used as a prototype system to evaluate the accuracy of several energy and entropy approximations for predicting solid‐state phase diagrams in ionic materials. Configurational disorder between the cations is parameterized with the cluster expansion technique. The vibrational contribution to the free energy is incorporated with a harmonic model that accounts for the dependence of the vibrational density of states on the cation configuration. The CaO–MgO phase diagram can be predicted very accurately with quantum mechanical energy methods, without the use of any adjustable parameters. Published empirical potential parameters for the CaO–MgO system reproduce the qualitative features of the phase diagram but significantly underestimate the solubility limits. Parameters that reasonably reproduce the quantum mechanical results are presented.
Type of Medium:
Online Resource
ISSN:
0002-7820
,
1551-2916
DOI:
10.1111/jace.1996.79.issue-8
DOI:
10.1111/j.1151-2916.1996.tb08934.x
Language:
English
Publisher:
Wiley
Publication Date:
1996
detail.hit.zdb_id:
2008170-4
detail.hit.zdb_id:
219232-9
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