Cluster structure and dynamics of liquid aluminum under cooling conditions

Hui, Li; Guanghou, Wang; Jijun, Zhao; Xiufang, Bian
June 2002
Journal of Chemical Physics;6/22/2002, Vol. 116 Issue 24, p10809
Academic Journal
The thermal evolution and dynamics properties of small clusters in melt are investigated by molecular dynamics simulation with 500 particles. The interatomic interaction is described by a well-fitted semiempirical tight binding potential. We have studied some solidlike clusters and structural properties of liquid aluminum. The atomic volume, internal energy, pair correlation function, and bonded pairs in liquid are obtained from quick cooling and slow cooling simulation. A comparison between the slow and quick cooling process reveals that the cooling rate significantly affects the evolution route of various clusters in liquid aluminum. Our results show that glass contains a lot of 1551 and 1541 five-fold symmetry clusters. On the contrary, the crystal has some 1421 and 1422 clusters corresponding to a face-centered cubic structure and hexagonal closing-packed structure. This work gives clear physical insight of the structure evolution from liquid to solid.


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