Ab Initio Molecular Dynamics Simulations of Cu under Vacuum and 473~1573K

The structure and properties simulation of Cu under vacuum were studied by ab initio molecular dynamics simulation. The calculation results were characterized in terms of radial distribution function (RDF), coordination number (CN) and partial density of states (PDOS). The results show that the average distance between atoms increased with the temperature, while CN decreased, which indicated an obvious improvement of the thermal motion between atoms. The simulation datas showed that the liquid phase appeared in the system when the temperature arrived 1373K,which close to the melting point(1357K) of copper.