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Simulations of Metal Cu in Heating Process
Author(s) -
Zhang Tao,
Wu AiLing,
Guan Li,
Qi YuanHua
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040220208
Subject(s) - chemistry , process (computing) , metal , process engineering , organic chemistry , computer science , engineering , operating system
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 function, 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 /s. These results are better than those from the EAM method, showing that the FS potential model works well in some disordered systems.