Volume 4, Issue 4
Molecular Dynamical Simulations of the Structural and Melting Properties of $Al_{196}$ Cluster

Chun-Li Li, Mailitan Kailaimu & Hai-Ming Duan

J. At. Mol. Sci., 4 (2013), pp. 367-374.

Published online: 2013-04

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  • 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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COPYRIGHT: © Global Science Press

  • Email address

dhm@xju.edu.cn (Hai-Ming Duan)

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@Article{JAMS-4-367, author = {Li , Chun-LiKailaimu , Mailitan and Duan , Hai-Ming}, title = {Molecular Dynamical Simulations of the Structural and Melting Properties of $Al_{196}$ Cluster}, journal = {Journal of Atomic and Molecular Sciences}, year = {2013}, volume = {4}, number = {4}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.110112.112412a}, url = {http://global-sci.org/intro/article_detail/jams/8267.html} }
TY - JOUR T1 - Molecular Dynamical Simulations of the Structural and Melting Properties of $Al_{196}$ Cluster AU - Li , Chun-Li AU - Kailaimu , Mailitan AU - Duan , Hai-Ming JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 367 EP - 374 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.110112.112412a UR - https://global-sci.org/intro/article_detail/jams/8267.html KW - Gupta potential, cluster, molecular dynamics, melting. AB -

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.

Chun-Li Li, Mailitan Kailaimu & Hai-Ming Duan. (2020). Molecular Dynamical Simulations of the Structural and Melting Properties of $Al_{196}$ Cluster. Journal of Atomic and Molecular Sciences. 4 (4). 367-374. doi:10.4208/jams.110112.112412a
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