Size dependence of freezing temperature and structure instability in simulated
Lennard-Jones clusters |
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Authors: | W Polak |
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Institution: | (1) Department of Applied Physics, Institute of Physics, Lublin University of Technology, ul. Nadbystrzycka 38, 20-618 Lublin, Poland |
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Abstract: | Liquid Lennard-Jones clusters of 14 different sizes from N=55 to 923 particles were
cooled down to find their temperature of liquid-solid transition and the internal
structure of the solidified clusters. The decrease of the cluster temperature was attained
by a gradual change of the system temperature in Monte Carlo simulations. The liquid-to-solid
transition was found by analysis of the specific heat as well as by detection of
the structural units of face-centred cubic, hexagonal close-packed and decahedral type.
It was observed that near the detected transition temperature the solid-like cluster structure is not always stable and fluctuates
between solid and liquid states. The fluctuations
of the state were observed frequently for small clusters with N ≤147, where the temporary
solid structure is created by a large part of internal atoms. Manual inspection of
cluster structural data and the 10%N condition for minimal number of atoms as centres of
solid-like units enable detection of stable cluster solidification at freezing temperature.
It was found that the freezing temperature of all clusters, with the exception of N=55,
decreases linearly with N-1/3. The extrapolated freezing temperature of the bulk LJ
system is 13% lower than the experimental value of argon. After freezing, the solid
phase remains but some atoms close to the cluster surface are not firmly included into
the structure and oscillate mainly between solid structure and disordered one. |
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Keywords: | 36 40 -c Atomic and molecular clusters 64 70 Dv Solid-liquid transitions 61 46 +w Cluster structure |
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