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Simulations of Metal Cu in Heating Process

Simulations of Metal Cu in Heating Process 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chinese Journal of Chemistry Wiley

Simulations of Metal Cu in Heating Process

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References (19)

Publisher
Wiley
Copyright
Copyright © 2004 Wiley Subscription Services, Inc., A Wiley Company
ISSN
1001-604X
eISSN
1614-7065
DOI
10.1002/cjoc.20040220208
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Chinese Journal of ChemistryWiley

Published: Feb 1, 2004

Keywords: ; ;

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