Simulations of Metal Cu in Heating Process  

作　　者：张弢 吴爱玲 管立 齐元华 

机构地区：[1]School of Physics and Micro Electron, Shandong University, Jinan, Shandong 250061, China

出　　处：《Chinese Journal of Chemistry》2004年第2期148-151,共4页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (No. 50071028).

摘　　要：Based on the Finnis-Sinsclair (FS) many-body potential model, the melting process of a system, which consists of 500 Cu atoms, controlled by period boundary condition has been simulated. The means of pair correlation func-tion, mean square displacement and Honeycutt-Anderson bonded pair have been used to characterize the melting behavior of Cu at different heating rates. The simulation indicates that melting point of metal Cu is 1444 K during a continuous heating process, and the calculated diffusion constant at the melting point is 4.31×10-9 m2/s. These re-sults are better than those from the EAM method, showing that the FS potential model works well in some disor-dered systems.Based on the Finnis-Sinsclair (FS) many-body potential model, the melting process of a system, which consists of 500 Cu atoms, controlled by period boundary condition has been simulated. The means of pair correlation func-tion, mean square displacement and Honeycutt-Anderson bonded pair have been used to characterize the melting behavior of Cu at different heating rates. The simulation indicates that melting point of metal Cu is 1444 K during a continuous heating process, and the calculated diffusion constant at the melting point is 4.31×10-9 m2/s. These re-sults are better than those from the EAM method, showing that the FS potential model works well in some disor-dered systems.

关 键 词：FS potential melting process metal Cu 

分 类 号：O614[理学—无机化学]