Ab initio calculations for search optimization of multicomponent alloy configurations

A. Yu Nikonov, A. M. Zharmukhambetova, A. I. Dmitriev

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    2 Citations (Scopus)

    Abstract

    The paper presents an algorithm for optimization of searching configurations of multicomponent alloys that have a predetermined value of physical and mechanical properties. Values obtained by Exact MT Orbitals (EMTO) were used for calculations. The algorithm efficiency is demonstrated on an example of estimating the bulk modulus of a three-component alloy based on Ti, Nb and Zr. It is shown that the use of the algorithm can in some cases reduce the amount of calculations by 10 times or more.

    Original languageEnglish
    Title of host publicationAdvanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016: Proceedings of the International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016
    PublisherAmerican Institute of Physics Inc.
    Volume1783
    ISBN (Electronic)9780735414457
    DOIs
    Publication statusPublished - 10 Nov 2016
    EventInternational Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016 - Tomsk, Russian Federation
    Duration: 19 Sep 201623 Sep 2016

    Conference

    ConferenceInternational Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016
    CountryRussian Federation
    CityTomsk
    Period19.9.1623.9.16

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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  • Cite this

    Nikonov, A. Y., Zharmukhambetova, A. M., & Dmitriev, A. I. (2016). Ab initio calculations for search optimization of multicomponent alloy configurations. In Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016: Proceedings of the International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016 (Vol. 1783). [020165] American Institute of Physics Inc.. https://doi.org/10.1063/1.4966458