Melting studies of metal nanoclusters with three to thousands of atoms has been grown steadily for a long time due to their key roles in constructing new electronic nanodevices and novel nanocatalysis materials, and these studies have provided a deep understanding of thermodynamical behaviors in these systems[1-5]. Owing to the high surface to volume ratio for these nanoparticles, melting behaviors present their own special characteristics, and issues pertaining to melting differences in small size clusters containing tens of atoms with icosahedron-based geometry continue to be a subject of current interest.

The structural changes of three Cu clusters respectively containing 51-53 atoms during their melting processes have been studied by employing molecular-dynamics simulations. The local structures in the atomic density shells are presented according to the pair index of Honeycutt and Andersen[6,7]. Structural transformation temperatures of the three clusters are increased with increasing the cluster size. Owing to structural differences in these three clusters, their different melting behaviors can be observed. The simulations provide the implications for us to understand the effect of atomic packing in these clusters with icosahedron-based geometries on causing the structural change differences at elevated temperature.

References

[1] Beck T L, Jellinek J and Berry R S 1987 J. Chem. Phys. 87 545

[2] Ercolessi F, Andreoni W and Tosatti E 1991 Phys. Rev. Lett. 66 911

[3] Sebetci A and Guvenc Z B 2004 Modelling Simul. Mater. Sci. Eng. 12 1131

[4] Zhang L, Zhang CB and Qi Y 2008 Phys. Lett. A 372 2874

[5] Zhang L, Zhang C B and Qi Y 2009 Physica B 404 205

[6] Dana J and Andersen H C 1987 J. Phys. Chem. 91 4950

[7] Clarke A S and Jonsson H 1993 Phys. Rev. E 47 3975

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/18255 must be provided.

1. Molecular dynamics simulation of relaxation, dynamical correlations, and amorphous transition in a rapidly cooled liquid sheet of TiAl alloy