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Molecular Dynamic Simulation of the Local Structure of Al–Cu Melts in Liquid and Supercooled States

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Abstract

Atomic trajectories for Al–Cu alloys in the composition range from 0 to 28 at % of Cu are calculated by the method of classical molecular dynamics using the potential of an immersed atom. The configurations are calculated for isothermal holding for various temperatures both in the region of equilibrium melt and for a supercooled liquid. The analysis of thermodynamic and structural properties of the system is carried out. Melt density values are calculated. An increase in the Cu concentration in the Al melt leads to a nonlinear increase of the density values.

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ACKNOWLEDGMENTS

The author is grateful to Dr. Sci. (Phys.–Math.) R.E. Ryltsev for help with the study.

Funding

The study was carried out as a part of the state task of the Ministry of Education and Science of the Russian Federation (Project no. 121030100001-3).

Computer simulation was performed using the resources of the “Uran” cluster on the basis of the Institute of Mathematics and Mechanics, Ural Branch of the Russian Academy of Sciences, Yekaterinburg (https://parallel.uran.ru/).

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Authors and Affiliations

  1. Udmurt Federal Research Center, Ural Branch of Russian Academy of Sciences, 426067, Izhevsk, Russia

    S. G. Menshikova

  2. Udmurt State University, 426034, Izhevsk, Russia

    S. G. Menshikova

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  1. S. G. Menshikova
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Correspondence to S. G. Menshikova.

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Translated by S. Rostovtseva

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Menshikova, S.G. Molecular Dynamic Simulation of the Local Structure of Al–Cu Melts in Liquid and Supercooled States. Phys. Solid State 64, 379–384 (2022). https://doi.org/10.1134/S1063783422080054

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