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

TL;DR

This study investigates how impurities and quantum effects influence phase transitions in small binary Lennard-Jones clusters using advanced simulation techniques.

Contribution

It provides new insights into the thermodynamic behavior of X_{13-n}Y_n clusters, highlighting the impact of impurities and quantum effects on phase change phenomena.

Findings

Impurities alter the phase transition characteristics.

Quantum effects modify thermodynamic properties.

Heat capacity shows distinct features due to impurity presence.

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.