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Using first-princip...
Using first-principles results to calculate finite-temperature thermodynamic properties of the Nb-Ni mu phase in the Bragg-Williams approximation
- Artikel/kapitelEngelska2006
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Informa UK Limited,2006
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LIBRIS-ID:oai:DiVA.org:kth-15640
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-15640URI
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https://doi.org/10.1080/14786430500437488DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
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QC 20100525
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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.
Ämnesord och genrebeteckningar
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configurational heat-capacity
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composition-dependence
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system
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alloys
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equilibria
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calphad
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Fries, S. G.
(författare)
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Joubert, J. M.
(författare)
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Sundman, BoKTH,Termodynamisk modellering(Swepub:kth)u1q5l5sh
(författare)
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Sluiter, M. H. F.
(författare)
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Kawazoe, Y.
(författare)
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Pasturel, A.
(författare)
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KTHTermodynamisk modellering
(creator_code:org_t)
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Ingår i:Philosophical Magazine: Informa UK Limited86:12, s. 1631-16411478-64351478-6443
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