Ab initio calculations for search optimization of multicomponent alloy configurations A. Y. Nikonov, A. M. Zharmukhambetova, A. I. Dmitriev
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ArticleSubject(s): многокомпонентные сплавы | физико-механические свойства | алгоритмы оптимизацииGenre/Form: статьи в журналах Online resources: Click here to access online
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AIP Conference Proceedings Vol. 1783. P. 02065-1-020165-4Abstract: 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.
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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.
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