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arxiv: cond-mat/0403568 · v1 · submitted 2004-03-22 · ❄️ cond-mat.stat-mech · cond-mat.mtrl-sci· physics.comp-ph

Phase changes in selected Lennard-Jones X_(13-n)Y_n clusters

classification ❄️ cond-mat.stat-mech cond-mat.mtrl-sciphysics.comp-ph
keywords capacityclustersheatlennard-jonesphaseselectedatomsbinary
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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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