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

Dupin, N. (författare)

Fries, S. G. (författare)

Joubert, J. M. (författare)

Sluiter, M. H. F. (författare)

Kawazoe, Y. (författare)

Pasturel, A. (författare)

(creator_code:org_t)

Informa UK Limited, 2006
2006
Engelska.
Ingår i: Philosophical Magazine. - : Informa UK Limited. - 1478-6435 .- 1478-6443. ; 86:12, s. 1631-1641

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Abstract Ämnesord

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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.

Av författaren/redakt...: Dupin, N.; Fries, S. G.; Joubert, J. M.; Sundman, Bo; Sluiter, M. H. F ...; Kawazoe, Y.; visa fler...; Pasturel, A.; visa färre...

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