期刊
ACTA MATERIALIA
卷 57, 期 18, 页码 5324-5341出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2009.07.031
关键词
Aluminium alloys; First-principle electron theory; CALPHAD; High-temperature reaction calorimeter; Nickel aluminides
资金
- Creative Research Group of National Natural Science Foundation of China [0721003]
- Key Program of the National Natural Science Foundation of China [50831007]
- National Natural Science Foundation of China [50425103, 50571114]
- Minister of Education of China
A reaction calorimeter coupled with first-principles calculations was employed to obtain enthalpies of formation for tau(1) (Al9FeNi) and tau(2) (Al10Fe3Ni) compounds. The previous thermodynamic model for describing the disorder/order transition (fcc_A1/L1(2)) in the Al-Fe-Ni system was modified to extrapolate this model to quaternary and higher-order systems. The first-principles energy calculations for the end-members of sub-lattice models in ternary compounds and L1(2) phase were performed to facilitate subsequent modeling. The existence of the experimentally observed miscibility gap for ternary B2-ordered phase is detected by the present calculation. Such a feature cannot be identified with available thermodynamic software due to the tiny difference between the Gibbs energies associated with different phase assemblages. A set of thermodynamic parameters for the Al-Fe-Ni system was obtained via thermodynamic modeling. Numerous experimental data including phase diagram, thermodynamic properties and site occupation of Fe in B2 phase are well accounted for by the present modeling. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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