Open AccessStructural changes during freezing and coalescing of small sized clusters on atomic scale
Author(s) -
Lin Zhang,
Xu Song-Ning,
Wei Li,
Hongyu Sun,
Zhang Caibei
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.58
Subject(s) - icosahedral symmetry , coalescence (physics) , cluster (spacecraft) , molecular dynamics , materials science , chemical physics , atomic units , atomic diffusion , atom (system on chip) , crystallography , molecular physics , physics , chemistry , computational chemistry , quantum mechanics , astrobiology , computer science , embedded system , programming language
Structural changes of three molten CuNN=57,58,59 clusters during freezing and two Cu55 clusters with perfect icosahedral geometries in the coalescence processing at 300 K are investigated by molecular dynamics simulations based on the embedded atom method. Simulation results show that both freezing and coalescing processes have distinct stages. There exist great differences in atomic movement and microstructure change among the three CuNN=57,58,59 clusters during freezing, which result in the different patterns of atomic packing in the three clusters. Of the three clusters, the ordered degree of the Cu59 cluster is the lowest. Initially structural changes of the two Cu55 cluster during coalescence result from large position displacements of atoms due to the deformation, then the atomic diffusion plays a mainly role in changing structure. The atoms far from the contact region between the two clusters can remain their origin structures.