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Using Nb-Ni \mu-phase first principles results in the Bragg-Williams approximation

N. Dupin, S. G. Fries, B. Sundman, A. Pasturel, M. H. F. Sluiter.

Philosophical magazine, 86, 1631 - 1641, (2006)

Abstract
Results of first-principles (FP) total energy calculations for 32 different configurations of the mu phase in the binary system Nb-Ni are used in the compound energy formalism (CEF) to model finite-temperature thermodynamic properties. A comparison with Cluster Expansion Hamiltonian-Cluster Variation Method (CEH-CVM) calculations indicates that the CEF describes temperature-dependent site occupancies as well as the CEH-CVM within the temperature range of interest for applications. This suggests that the Bragg-Williams-Gorsky approximation (BWGA) used in the CEF is sufficient to describe site occupancies and thermodynamics of the mu phase. A phase diagram is calculated using the mu phase description derived in the present work together with a previous Calphad description for the other phases of this system. The FP-CEF approach significantly improves the description of the thermodynamic properties as a function of composition compared to the Calphad procedure generally used up to now.


Keyword(s): CONFIGURATIONAL HEAT-CAPACITY; COMPOSITION-DEPENDENCE; SYSTEM; ALLOYS; EQUILIBRIA; CALPHAD
DOI: 10.1080/14786430500437488
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