Ab initio calculations for search optimization of multicomponent alloy configurations

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 language	English
Title of host publication	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
Publisher	American Institute of Physics Inc.
Volume	1783
ISBN (Electronic)	9780735414457
DOIs	https://doi.org/10.1063/1.4966458
Publication status	Published - 10 Nov 2016
Event	International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016 - Tomsk, Russian Federation Duration: 19 Sep 2016 → 23 Sep 2016

Conference

Conference	International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016
Country	Russian Federation
City	Tomsk
Period	19.9.16 → 23.9.16

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1063/1.4966458

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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

Ab initio calculations for search optimization of multicomponent alloy configurations. / Nikonov, A. Yu; Zharmukhambetova, A. M.; Dmitriev, A. I.

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 American Institute of Physics Inc., 2016. 020165.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Nikonov, AY, Zharmukhambetova, AM & Dmitriev, AI 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., International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016, Tomsk, Russian Federation, 19.9.16. https://doi.org/10.1063/1.4966458

Nikonov AY, Zharmukhambetova AM, Dmitriev AI. 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. American Institute of Physics Inc. 2016. 020165 https://doi.org/10.1063/1.4966458

Nikonov, A. Yu ; Zharmukhambetova, A. M. ; Dmitriev, A. I. / Ab initio calculations for search optimization of multicomponent alloy configurations. 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 American Institute of Physics Inc., 2016.

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