The diffusion coefficients of several transition elements (Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) and a few non-transition elements (Mg, Si, Ga, and Ge) in fcc and liquid Al are critically reviewed and assessed by means of the least-squares method and semi-empirical correlations. Inconsistent experimental data are identified and ruled out. In the case of the elements, for which plentiful experimental data are available in the literature, the least-squares analysis gives rise to the activation energies and pre-exponential factors in an Arrhenius equation. For the elements with limited experimental data or no data at all, the diffusion parameters are estimated from two semi-empirical correlations. In one correlation, the logarithmic pre-exponential factors are plotted against the activation energies for various elements in Al. In the other correlation, the activation energies are shown as a function of valences relative to Al. The diffusion coefficients calculated by using the evaluated diffusion parameters agree reasonably with the reliable experimental data. The proposed semi-empirical correlations are used to predict the diffusion coefficients of a few elements in liquid Al. A satisfactory agreement between the predicted and measured diffusion coefficients is obtained.

The thermodynamic database for the Al-Fe-Mg-Mn-Si system is developed based on the constituent binary, ternary, and quarternary systems. The computed phase diagrams agree well with the experimental data. The obtained database is used to describe the solidification behavior of Al 356.1 (91.95Al-0.46Fe-0.3Mg-0.32Mn-6.97Si, in wt.%) and Al 356.2 (92.77Al-0.08Fe-0.35Mg-6.8Si, in wt.%) under equilibrium and Gulliver-Scheil non-equilibrium conditions. The reliability of the established thermodynamic database is also verified by the good agreement between calculation and experiment for both equilibrium and Gulliver-Scheil non-equilibrium solidifications. Microstructure and microsegregation of the directionally solidified Al 356.1 alloy are investigated with a growth rate of 0.04445 cm s-1 and a temperature gradient of 45K cm-1. Fractions of solids formed are measured by using quantitative image analysis of back-scattered electron, and solute redistribution in the primary (Al) is determined by means of an area scan approach with a total of 2400 electron probe microanalysis point counts. A micromodel, which includes solid-state diffusion, secondary dendrite arm coarsening, and dendrite tip and eutectic undercooling, is coupled with a multicomponent phase diagram calculation engine (PanEngine) to predict the microstructure and microsegregation of the solidified alloy. Quantitative agreement of the model prediction with the experiment is obtained for concentration distributions in the primary (Al), the types and amounts of phases formed, and the solidification path.

A method to estimate the thermodynamic properties of ternary alloys from those of constitutive binary alloys was proposed. The thermodynamic data of binaries were calculated by Miedema's theory. The asymmetry of constitutive binary alloys in the ternary system was considered in the present extrapolating procedure. The dependence of asymmetric constituent on the choice in Toop's model was overcome. The present method was used to calculate the formation enthalpies of Fe-Ni-V alloys. The agreement between the calculation and experiment is reasonable. So the formation enthalpies of Fe-Al-RE (RE=lanthanide metal) ternary alloys were calculated with the present method. The relative stability of RE(Fe1-xAlx)13, RE2(Fe1-xAlx)17 and RE5(Fe1-xAlx)17 were also studied with the present method.

This paper provides a consistent thermodynamic data set for the whole Al-Nb-Ni ternary system via thermodynamic modeling. The order/disorder transitions between disordered bcc_A2 and ordered bcc_B2 phases as well as between disordered fcc-A1 and ordered L12 phases are treated using a two-sublattice model. The calculations indicate that the disordered and ordered phases can be described with a single equation. All of the experimental phase diagram data available from the literature are critically reviewed and assessed using thermodynamic models for the Gibbs energies of individual phases. Inconsistent experimental information is identified and ruled out. Optimal thermodynamic parameters are then obtained by considering reliable literature data. Comprehensive comparisons between the calculated and measured phase diagrams show that almost all the accurate experimental information is satisfactorily accounted for by the present thermodynamic description.

Thermodynamic optimizations of the Mo-Nb, Mo-Ta, and Nb-Ta binary systems were performed by considering the experimental phase diagram and thermodynamic data available from the literature. The Mo-Nb-Ta ternary system was then synthesized from the descriptions of the binary sides. The calculated thermodynamic properties as well as phase diagrams for the binary systems agree well with the experimental ones. In the case of the ternary system, several isothermal sections were calculated by extrapolation from the three boundary systems. The model-predicted liquidus temperatures in the ternary system are in reasonable agreement with the experimental data. The computed liquidus projection and a set of model parameters describing the Gibbs energies of the assessed phases are also presented.