TY - JOUR

T1 - Complete statistical thermodynamics of the cluster solid-liquid transition

AU - Cheng, Hai Ping

AU - Li, Xiuling

AU - Whetten, Robert L.

AU - Berry, R. Stephen

PY - 1992

Y1 - 1992

N2 - A constant (N,P,T) statistical method is developed for a finite-size system. A scaling variable a is introduced to describe the size of the system following the method used for the bulk system. The histograms of the Boltzmann distribution function f(Ec,V;T,P) (Ec and V being the configuration energy and the volume) for a 55-atom cluster bound by Lennard-Jones pair potentials are calculated at several (T,P) values by Monte Carlo (MC) simulations. From the density of states (Ec,V) constructed from the MC results, important thermodynamical quantities are then obtained. In the phase-transition region, f(Ec,V;T,P) shows a bimodal distribution on the (Ec,V) plane indicated by a twin-peak structure. The full phase equilibrium, including volume or pressure changes, of a cluster is explored in a systematic manner, and thus a complete picture of the phase diagram of a cluster is presented.

AB - A constant (N,P,T) statistical method is developed for a finite-size system. A scaling variable a is introduced to describe the size of the system following the method used for the bulk system. The histograms of the Boltzmann distribution function f(Ec,V;T,P) (Ec and V being the configuration energy and the volume) for a 55-atom cluster bound by Lennard-Jones pair potentials are calculated at several (T,P) values by Monte Carlo (MC) simulations. From the density of states (Ec,V) constructed from the MC results, important thermodynamical quantities are then obtained. In the phase-transition region, f(Ec,V;T,P) shows a bimodal distribution on the (Ec,V) plane indicated by a twin-peak structure. The full phase equilibrium, including volume or pressure changes, of a cluster is explored in a systematic manner, and thus a complete picture of the phase diagram of a cluster is presented.

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U2 - 10.1103/PhysRevA.46.791

DO - 10.1103/PhysRevA.46.791

M3 - Article

AN - SCOPUS:0001332261

SN - 2469-9926

VL - 46

SP - 791

EP - 800

JO - Physical Review A

JF - Physical Review A

IS - 2

ER -