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Appl. Sci. 2012, 2(3), 669-681; doi:10.3390/app2030669

Non-Stoichiometry and Calphad Modeling of Frank-Kasper Phases

Chimie Métallurgique des Terres Rares, Institut de Chimie et des Matériaux Paris-Est, 2-8 rue Henri Dunant, Thiais Cedex 94320, France
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Received: 24 July 2012 / Revised: 28 August 2012 / Accepted: 28 August 2012 / Published: 10 September 2012
(This article belongs to the Special Issue Frank-Kasper Phases)
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Abstract

One of the many singularities of Frank-Kasper phases is their ability to accommodate extremely large composition ranges by atom mixing on the different sites of the crystal structures. This phenomenon will be reviewed in the present paper with special emphasis on the experimental demonstration of this phenomenon, the theoretical calculation of disordered structures and the modeling of these phases.
Keywords: Frank-Kasper; non-stoichiometry; Rietveld method; DFT calculations; Calphad Frank-Kasper; non-stoichiometry; Rietveld method; DFT calculations; Calphad
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Joubert, J.-M.; Crivello, J.-C. Non-Stoichiometry and Calphad Modeling of Frank-Kasper Phases. Appl. Sci. 2012, 2, 669-681.

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