| COMPUTATIONAL SIMULATION |
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Microscale Molecular Dynamics Simulation of Different Factors Influence on
Melting Point of Single Crystal Copper |
| DING Jun, LIU Bo, WANG Lusheng, HUANG Xia, SONG Kun
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| School of Mechanical Engineering, Chongqing University of Technology, Chongqing 400054 |
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Abstract Based on the molecular dynamics method, the melting process of single crystal copper was simulated by embedded atom potential (EAM) function. Firstly, using the potential function, the lattice constants and elastic constants of single crystal copper were calculated to verify the accuracy of the selected potential function, which ensured the accuracy of the calculation of the mel-ting point of single crystal copper. Then, energy volume method, radial distribution function method and bond pair analysis technique were adopted to analyze the simulation results. The conclusion was that the melting point of single crystal copper was about 1 380 K. At the same time, the influence of model size, heating rate, crystal defects on melting point were also analyzed. It could be found that the model size and heating rate had little effect on the melting point. As the heating rate increased, the time required to reach the melting point was shorter. The existence of crystal defects leaded to the decrease of lattice stability of metallic materials, a reduction in the quantity of heat required by melting and a corresponding decrease of the melting point. Through the calculation and analysis, the melting point of single crystal copper in this paper was in line with the actual melting point.
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Published: 25 March 2017
Online: 2018-05-02
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2017, Vol. 31 
