Simulations of Metal Cu in Heating Process

来源 :Chinese Journal of Chemistry | 被引量 : 0次 | 上传用户:yuyuan0127
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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.
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