Melting of copper under high pressures by molecular dynamics simulation

作者：Wu Y N^*; Wang L P; Huang Y S; Wang D M

来源：Chemical Physics Letters, 2011, 515(4-6): 217-220.

DOI：10.1016/j.cplett.2011.08.097

By large scale molecular dynamics simulations of solid-liquid coexistence, we investigated the melting of copper under pressures from 0 to 400 GPa. The temperatures of liquid and solid regions, and the pressure of the system were calculated to estimate the melting point of copper. The melting curve of copper in our simulations is in general agreement with theoretical prediction of Moriarty. By the pair analysis technique, we found that the icosahedral short-range order in liquid copper increases gradually under compression, and dominates the local microstructure of the molten copper after about 130 GPa.

• 出版日期2011-10-27
• 单位阜阳师范学院