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Article Dans Une Revue Philosophical Magazine Année : 2006

Using Nb-Ni μ phase first principles results to calculate finite temperature thermodynamic properties in the Bragg-Williams approximation

Nathalie Dupin
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Suzana G. Fries
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Bo Sundman
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Marcel Sluiter
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Y Kawazoe
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Alain Pasturel
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Résumé

First-principles (FP) calculations of total energies for 32 different configurations of the μ phase in the binary system Nb-Ni is used with the compound energy formalism (CEF) to model finite temperatures thermodynamic properties. A comparison with Connolly Williams Method-Cluster Variation Method (CWM-CVM)calculations indicates that the CEF describes temperature dependent site occupancies as well as the CWM-CVM approximation within the temperature range of interest for applications. This result seems to indicate that the Bragg-Williams-Gorski Approximation (BWGA) used by the CEF is sufficient to describe the μ phase. A phase diagram is also calculated using the description of the μ phase derived in the present work together with an available Calphad assessment for the other phases of this system. CEF and CVM description of the single phase properties as a function of composition and temperature are striking similar. This approach allows a great improvement of the description of the thermodynamical properties as a function of composition compared to the calphad procedure generally used up to now. It is expected that the CEF description of the μ phase derived from first-principles energetics will yield more reliable extrapolations into higher-order systems.

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Dates et versions

hal-00513636 , version 1 (01-09-2010)

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Nathalie Dupin, Suzana G. Fries, Jean-Marc Joubert, Bo Sundman, Marcel Sluiter, et al.. Using Nb-Ni μ phase first principles results to calculate finite temperature thermodynamic properties in the Bragg-Williams approximation. Philosophical Magazine, 2006, 86 (12), pp.1631-1641. ⟨10.1080/14786430500437488⟩. ⟨hal-00513636⟩

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