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A first-principles investigation of the effect of relaxation on the alloy formation in the aluminum-3d-transition-metal system

  • Theory of Metals
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Abstract

The aim of this investigation is to establish the effect of relaxation on the formation of ordered substitutional solid solutions in Al1 − x M x alloys (M = 3d metal; x = 1.6 at %). As the main parameters of the process of formation of the aluminum-based solution, thermodynamic quantities such as the energy of dissolution and the cohesive energy have been chosen; for choosing the most appropriate substitutional element, an analysis of the relaxation energy and deviations of empirical atomic radii of the impurity from the radius of the matrix-forming element has been suggested. It has been shown that there is a correlation between these thermodynamic quantities through the behavior of the density of electronic states and the Fermi energy. A regular relation has also been demonstrated to exist between the relaxation and stability of arising solid solutions, which supports the applicability of the analysis of relaxation energy depending on the atomic radius of the matrix-substituting element. The presence of anomalies in the behavior of magnetic properties of some aluminum alloys with transition metals has been shown and their explanation is given.

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  1. National Research Technological University (Moscow Institute for Steel and Alloys), Leninskii pr. 4, Moscow, 119049, Russia

    N. Yu. Nikitin

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Original Russian Text © N.Yu. Nikitin, 2012, published in Fizika Metallov i Metallovedenie, 2012, Vol. 113, No. 5, pp. 451–462.

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Nikitin, N.Y. A first-principles investigation of the effect of relaxation on the alloy formation in the aluminum-3d-transition-metal system. Phys. Metals Metallogr. 113, 427–437 (2012). https://doi.org/10.1134/S0031918X12050043

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