Atomistic modeling of the characteristics of the phonon subsystem of copper in a wide temperature range
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 ≤ T ≤ 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
Publication language:russian, pages:22
Research direction:
Mathematical modelling in actual problems of science and technics
