Molecular Dynamical Simulations of the Structural and Melting Properties of $Al_{196}$ Cluster

Molecular Dynamical Simulations of the Structural and Melting Properties of $Al_{196}$ Cluster

Year:    2013

Author:    Chun-Li Li, Mailitan Kailaimu, Hai-Ming Duan

Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 4 : pp. 367–374

Abstract

Based on the Gupta-type semi-empirical inter-atomic many-body potential, the melting behaviors of the $Al_{196}$ cluster are systematically studied by using the molecular dynamics method combined with the annealing and quenching techniques. Our simulation results show that from different initial structures one can observe quite different melting behaviors. From a relatively low-energy stable geometry, two peaks occur clearly in the heat capacity curve; But only one peak dominates the heat capacity curve if starting from the ground-state or its closer low energy structures. Reasons of the different melting properties of the Al196 cluster are explored by analyzing the energy distributions of the simulated quenching structures of $Al_{196}$ at different temperatures.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.110112.112412a

Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 4 : pp. 367–374

Published online:    2013-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    8

Keywords:    Gupta potential cluster molecular dynamics melting.

Author Details

Chun-Li Li

Mailitan Kailaimu

Hai-Ming Duan