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A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system

Publication ,  Journal Article
Tepesch, PD; Kohan, AF; Garbulsky, GD; Ceder, G; Coley, C; Stokes, HT; Boyer, LL; Mehl, MJ; Burton, BP; Cho, K; Joannopoulos, J
Published in: Journal of the American Ceramic Society
January 1, 1996

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.

Duke Scholars

Published In

Journal of the American Ceramic Society

DOI

ISSN

0002-7820

Publication Date

January 1, 1996

Volume

79

Issue

8

Start / End Page

2033 / 2040

Related Subject Headings

  • Materials
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
 

Citation

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Tepesch, P. D., Kohan, A. F., Garbulsky, G. D., Ceder, G., Coley, C., Stokes, H. T., … Joannopoulos, J. (1996). A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system. Journal of the American Ceramic Society, 79(8), 2033–2040. https://doi.org/10.1111/j.1151-2916.1996.tb08934.x
Tepesch, P. D., A. F. Kohan, G. D. Garbulsky, G. Ceder, C. Coley, H. T. Stokes, L. L. Boyer, et al. “A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system.” Journal of the American Ceramic Society 79, no. 8 (January 1, 1996): 2033–40. https://doi.org/10.1111/j.1151-2916.1996.tb08934.x.
Tepesch PD, Kohan AF, Garbulsky GD, Ceder G, Coley C, Stokes HT, et al. A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system. Journal of the American Ceramic Society. 1996 Jan 1;79(8):2033–40.
Tepesch, P. D., et al. “A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system.” Journal of the American Ceramic Society, vol. 79, no. 8, Jan. 1996, pp. 2033–40. Scopus, doi:10.1111/j.1151-2916.1996.tb08934.x.
Tepesch PD, Kohan AF, Garbulsky GD, Ceder G, Coley C, Stokes HT, Boyer LL, Mehl MJ, Burton BP, Cho K, Joannopoulos J. A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system. Journal of the American Ceramic Society. 1996 Jan 1;79(8):2033–2040.
Journal cover image

Published In

Journal of the American Ceramic Society

DOI

ISSN

0002-7820

Publication Date

January 1, 1996

Volume

79

Issue

8

Start / End Page

2033 / 2040

Related Subject Headings

  • Materials
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering