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Investigation of the thermal stability of Cu nanowires using atomistic simulations

Authors :
Flyura Djurabekova
Kai Nordlund
Stefan Parviainen
F. Granberg
Source :
Journal of Applied Physics. 115:213518
Publication Year :
2014
Publisher :
AIP Publishing, 2014.

Abstract

We present a method for determining the melting point of copper nanowires based on classical molecular dynamics simulations and use it to investigate the dependence of the melting point on wire diameter. The melting point is determined as the temperature at which there is a significant change in the fraction of liquid atoms in the wire, according to atomic bond angle analysis. The results for the wires with diameters in the range 1.5 nm to 20 nm show that the melting point is inversely proportional to the diameter while the cross-sectional shape of the wire does not have a significant impact. Comparison of results obtained using different potentials show that while the absolute values of the melting points may differ substantially, the melting point depression is similar for all potentials. The obtained results are consistent with predictions based on the semi-empirical liquid drop model.

Details

ISSN :
10897550 and 00218979
Volume :
115
Database :
OpenAIRE
Journal :
Journal of Applied Physics
Accession number :
edsair.doi...........beb2bfdba33975cf7f5144684f609bf4
Full Text :
https://doi.org/10.1063/1.4876743