Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (08): 709-713.doi: 10.3866/PKU.WHXB20030807

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Molecular Dynamics Simulations of the Heating and Melting Processes of Metal Cu

Zhang Tao;Zhang Xiao-Ru;Wu Ai-Ling;Guan Li;Xu Chang-Ye   

  1. School of Physics and Micro Electron of Shandong University, Jinan 250061
  • Received:2003-01-14 Revised:2003-03-24 Published:2003-08-15
  • Contact: Zhang Tao E-mail:venessazh@sdu.edu.cn

Abstract: A Series of simulations of the heating and melting processes of metal Cu have been carried out by means of the constant-temperature, constant-pressure molecular dynamics simulation technique. The Finnis-Sinclair (FS) potential was used to describe the inter-atomic interactions in the simulation. To reveal the structural evolution of Cu during the melting process, the pair correlation function, mean square displacement, etc. were calculated. It is shown that metal Cu melts at 1 444 K during the heating process, and its diffusion constant is about 4.31×10-9 m2•s-1 at this melting point. These results are in better line with experiment than those of simulations using the embedded-atom method, which indicates that the FS potential is suitable for disordered systems such as liquid Cu. The heating rate turns out to be very important during the heating processes.

Key words: FS potential, Molecular dynamics simulation, Heating and melting processes, Metal Cu