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Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters

Dubravko Sabo·Cristian Predescu·J. D. Doll·David L. Freeman
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Abstract

Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of temperature are calculated by using the classical and path integral Monte Carlo methods combined with the parallel tempering technique. A modification in the phase change phenomena from the presence of impurity atoms and quantum effects is investigated.

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Dubravko Sabo, Cristian Predescu, J. D. Doll, David L. Freeman. 2004-03-22. Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters. https://doi.org/10.1063/1.1759625

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