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Preprints of the Keldysh Institute of Applied Mathematics, 2020, 033, 22 pp.
DOI: https://doi.org/10.20948/prepr-2020-33
(Mi ipmp2824)
 

Atomistic modeling of the characteristics of the phonon subsystem of copper in a wide temperature range

M. M. Demin, O. N. Koroleva, A. A. Aleksashkina, V. I. Mazhukin
References:
Abstract: Using the molecular dynamics method (MD), we obtained the temperature dependences of the thermophysical properties of the phonon subsystem of copper in a wide temperature range of 300K $\leqslant$ T $\leqslant$ 5800K. MD modeling was carried out using the potential of the embedded atom method (EAM). The temperature dependences of specific heat, enthalpy, thermal conductivity, and density were included in the number of studied characteristics. In the calculations, special attention is paid to the region of melting-crystallization and the near-critical region, in which cardinal changes in the thermophysical properties of the substance occur. The calculation results were compared with the results of experiments and alternative calculations. Comparison of the results with experimental results and alternative calculations showed good agreement. The obtained calculation results are approximated by low degree polynomials.
Keywords: Molecular–dynamic modeling, Potential of the embedded atom method (EAM), Termophysical characteristics of the phonon subsystem of copper, Near–Critical Region.
Funding agency Grant number
Russian Foundation for Basic Research 19-07-01001
Document Type: Preprint
Language: Russian
Citation: M. M. Demin, O. N. Koroleva, A. A. Aleksashkina, V. I. Mazhukin, “Atomistic modeling of the characteristics of the phonon subsystem of copper in a wide temperature range”, Keldysh Institute preprints, 2020, 033, 22 pp.
Citation in format AMSBIB
\Bibitem{DemKorAle20}
\by M.~M.~Demin, O.~N.~Koroleva, A.~A.~Aleksashkina, V.~I.~Mazhukin
\paper Atomistic modeling of the characteristics of the phonon subsystem of copper in a wide temperature range
\jour Keldysh Institute preprints
\yr 2020
\papernumber 033
\totalpages 22
\mathnet{http://mi.mathnet.ru/ipmp2824}
\crossref{https://doi.org/10.20948/prepr-2020-33}
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