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

Volumn 79, Issue 8, 1996, Pages 2033-2040

  Tepesch, Patrick D ^a   Kohan, Adrian F ^a   Garbulsky, Gerardo D ^a   Ceder, Gerbrand ^a,e   Coley, Crystal ^b   Stokes, Harold T ^b,f   Boyer, Larry L ^b   Mehl, Michael J ^b   Burton, Benjamin P ^c,e   Cho, Kyeongjae ^d   Joannopoulos, John ^d  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b NAVAL RESEARCH LABORATORY   (United States)

^c NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^d MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^e AMERICAN CERAMIC SOCIETY   (United States)

^f Brigham Young University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ENTROPY; FREE ENERGY; INTERFACIAL ENERGY; LIME; MAGNESIA; MATHEMATICAL MODELS; PHASE DIAGRAMS; SOLUBILITY;

CLUSTER EXPANSION TECHNIQUES; EMPIRICAL POTENTIAL PARAMETERS; HARMONIC MODEL; IONIC MATERIALS; QUANTUM MECHANICAL ENERGY; SOLID STATE PHASE DIAGRAMS; VIBRATIONAL STATE DENSITY;

OXIDES;

EID: 0030215463     PISSN: 00027820     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1151-2916.1996.tb08934.x     Document Type: Article

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