First principle calculations of structural, electronic and thermodynamic properties of Al3(TixV1−x) alloy in D022 and L12 structures

In this work, we employed the FP-LAPW method based on the density functional theory (DFT), and the gradient generalized approximation (GGA) has been used to compute the exchange correlation potential. We calculated the total energy for ternary alloys (Al3TixV1−x) in the D022 and L12 structures in relaxed and fully relaxed phases. The total energy calculation shows that the D022 is the more stable one as it is observed experimentally. The ground states properties such as the lattice parameters, the bulk modulus and the formation enthalpies are determined. The density of states calculation shows that the pseudogap formation is located near the Fermi level. The determination of Gibbs free energy of mixing at different concentrations was used to calculate the T–x diagram which shows the stable, metastable and unstable regions of the alloys.

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► The more stable phase adopted by Al3(TixV1−x) alloy is the D022 one.
► A pseudo-gap near the Fermi level is observed.
► The alloy is stable at low temperature.