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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 690-693Ab Initio Molecular Dynamics Simulations of Cu...

Ab Initio Molecular Dynamics Simulations of Cu under Vacuum and 473~1573K

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Abstract:

The structure and properties simulation of Cu under vacuum were studied by ab initio molecular dynamics simulation. The calculation results were characterized in terms of radial distribution function (RDF), coordination number (CN) and partial density of states (PDOS). The results show that the average distance between atoms increased with the temperature, while CN decreased, which indicated an obvious improvement of the thermal motion between atoms. The simulation datas showed that the liquid phase appeared in the system when the temperature arrived 1373K,which close to the melting point(1357K) of copper.

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Periodical:

Advanced Materials Research (Volumes 690-693)

Pages:

2699-2702

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.690-693.2699

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Online since:

May 2013

Authors:

Shu Hong Sun, Xiu Min Chen, Feng Xia Zhang, Bin Yang

Keywords:

Ab Initio Molecular Dynamics, Cu System, Partial Density of States, Vacuum

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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