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 - <p style="text-align: justify;">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.</p>