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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.33: Poster
Montag, 17. März 2025, 18:30–20:30, P1
Modeling dislocation motion in aluminium alloys by DFT — Inna Plyushchay1,2, Anna Pliushchai2,3, Nebahat Bulut2, Zhengqing Wei2, and •Sibylle Gemming2,4 — 1Natl. Taras Shevchenko University of Kyiv, Ukraine. — 2Inst. Physics, TU Chemnitz, Germany — 3Natl. TU of Ukraine, Igor Sikorsky Kyiv Polytechnic Inst., Ukraine — 4MAIN Center, TU Chemnitz, Germany.
Measured elastic moduli of bulk metals differ from the ideal theoretical values due to the presence of point and line defects as well as grain boundaries, and their joint action has successfully been studied by atomistic simulations. For low-doped alloys with additional elements in small quantities, a plethora of further interactions is obtained, whose classical description is hampered by the lack of suitable potentials for the interaction between different elements. We therefore employ first-principles calculations to determine the dopant-induced electronic structure change in and around the core region of the Shockley partial dislocation in Aluminium as a prototype fcc metal with substitutional Mg, Zr, and Si atoms as dopants. The results indicate that the radius of the first coordination sphere changes within a range of few percent and that all discernible changes in electron density are localized within the first coordination sphere of the impurity. A tendency for the formation of aluminide precipitates is obtained, which may nucleate at 0D, 1D, or 2D defect sites and stabilize local structure motifs which would not be formed in the unperturbed bulk phase.
Keywords: density functional; Shockley partial; alloy