Combined ab initio and experimental study of A2 + L21 coherent equilibria in the Fe–Al–X (X = Ti, Nb, V) systems

A combined theoretical and experimental study of ordering and phase separation in α-Fe alloys in the Fe–Al–X (X = Ti, Nb, V) systems is presented. The theoretical part is dedicated to the assessment of the BCC-based phase equilibrium diagram in the iron-rich zone of the ternary systems via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) electronic structure calculations and of Cluster Variation Method (CVM) thermodynamic calculations in the irregular tetrahedron approximation. The stability and the solid solubility of Al in the Fe2X Laves phases are also included in the discussion of the ternary BCC ground state diagrams. The approach was employed in order to explore particular vertical sections of the ternary systems where a coherent two-phase microstructure can be generated with an optimal combination of volume fraction of Fe2AlX (L21) Heusler type precipitates and Al content in the α-Fe (A2) matrix. The results indicate that in the Fe–Al–Ti and Fe–Al–V systems there are two kinds of phase separations of the BCC phase, (A2+ L21) and (B2 (FeAl structure) + L21). A tie-line separates both two-phase fields that shrinks and moves toward the Fe-X binary system while its direction remains almost parallel as the temperature increases. Selected experiments were performed on three alloys of the Fe–Al–Ti system belonging to vertical sections that contain this tie-line. The microstructure and composition of the matrix and precipitate phases were characterized by transmission electron microscopy (TEM) and Energy Dispersive Spectroscopy (EDS), the theoretical predictions were borne out.

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► Coherent α-Fe (A2) + Fe2AlX (L21) microstructure in the Fe–Al-X (X = Ti, V) systems.
► Ab-initio and experimental study of ordering and phase separation.
► The solubility of vanadium in the A2 (Fe, Al) is greater than that of titanium.
► The theoretical predictions were borne out experimentally in the Fe–Al–Ti system.
► Calculated vertical sections of the ternary systems can be used for design.