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Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys

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Abstract

A parameter-free electronic structure approach is applied to the study of stability and chemical order in the 15 substitutional body-centered cubic (bcc)-based alloys made of the six transition metals of groups 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. The method is based on a Green’s function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized mean-field approach. In contrast to the results summarized in the assessed phase diagrams, stability and ordering trends are predicted in a broad range of alloy composition for at least seven alloys, and explanation is found in their electronic structure properties. Short-range order results, thermodynamics analysis, and bcc-based phase diagrams are also presented.

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Acknowledgments

The original work from P. T. and contribution from A. P. were performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Work at LLNL by A. P. was funded by the Laboratory Directed Research and Development Program under project tracking code 21-ERD-037. The work of V. D. and J. K. was supported by the Czech Science Foundation (Project No. 18-07172S).

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Authors and Affiliations

  1. Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA

    P. E. A. Turchi & A. Perron

  2. Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 182 21, Praha 8, Czech Republic

    V. Drchal & J. Kudrnovsky

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  1. P. E. A. Turchi
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Turchi, P.E.A., Drchal, V., Kudrnovsky, J. et al. Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys. J. Phase Equilib. Diffus. 41, 737–755 (2020). https://doi.org/10.1007/s11669-020-00846-w

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