Simulations of structures of liquid copper under pressure

Abstract

Based on the Finnis–Sinclair many-body potential model, molecular dynamics simulation has been carried out for melt Cu, which consists of 500 Cu atoms and is controlled by period boundary condition, under constant temperature and pressure. The pair correlation function and the pair analysis technique are used to reveal the structural features of liquid Cu under normal and high pressure. The simulation indicates that high pressure is favourable for the existence of bcc-type clusters 1661 and 1441 but has no effect on the fcc-type cluster. The geometric structure of liquid is sensitive to pressure. Some geometric structures, such as 1551, 1541, 1661 and 1441, are suitable at high pressure. The microstructure of liquid is more similar to the non-crystalline structure than it is to the crystalline structure. Finally a comparison between Cu and Au melt is made, the outcome of which justifies the reliability of this paper.

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