Phase change of Lennard-Jones nano clusters containing non magic numbers

Phase changes of Lennard-Jones clusters containing 4N 3 ( N = 1−20) identical atoms in terms of solid and liquid phase-like forms have been studied by performing molecular dynamics (MD) simulation at sharply-bounded range of temperatures between freezing temperature ( T f ) and melting temperature (...

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Bibliographic Details
Published in:Journal of the Iranian Chemical Society 2010-07, Vol.7 (Suppl 2), p.S28-S33
Main Authors: Nasehzadeh, A., Etminan, N.
Format: Article
Language:English
Subjects:
Analytical Chemistry
Biochemistry
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Organic Chemistry
Physical Chemistry
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Summary:Phase changes of Lennard-Jones clusters containing 4N 3 ( N = 1−20) identical atoms in terms of solid and liquid phase-like forms have been studied by performing molecular dynamics (MD) simulation at sharply-bounded range of temperatures between freezing temperature ( T f ) and melting temperature ( T m ) and at constant pressure. The small differences between the free energies of clusters in different phase-like forms and also the non-rigidity of the cluster (0 ≤ γ ≤ 1) as an order-parameter, which characterizes the phase transition, have been calculated. Plots of the free energy of phase change versus the non-rigidity indicate that the free energy is a continuous function of the non-rigidity and also different crystalline-like cores with different free energies correspond to the same non-rigidity factor at any given temperature.
ISSN:1735-207X
1735-2428
DOI:10.1007/BF03246182