Ab initio calculations for search optimization of multicomponent alloy configurations

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Description	Size	Format
Ab initio calculations for search optimization of multicomponent alloy configurations	539 KB	Adobe Acrobat PDF	Read	Download
DOI Доступ к ресурсу на сайте издателя			10.1063/1.4966458

Title: Ab initio calculations for search optimization of multicomponent alloy configurations
Creator: Nikonov, Anton Yu.
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Zharmukhambetova, A. M.
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Dmitriev, Andrey I.
Date: 2016
DOI: 10.1063/1.4966458
Description: 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.