Entropy behavior in cluster melting

被引：18

作者：

Berry, R. Stephen ^{[1
]}

Smirnov, Boris M. ^{[2
]}

机构：

[1] Univ Chicago, Dept Chem, Chicago, IL 60637 USA

[2] Joint Inst High Temp, Moscow 127412, Russia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 06期

关键词：

atomic clusters; entropy; Lennard-Jones potential; melting; molecular configurations; vibrational states; PHASE-TRANSITIONS; MONATOMIC SYSTEMS; FINITE SYSTEMS; MECHANICS; DYNAMICS; LIQUIDS; COEXISTENCE; SURFACES;

D O I：

10.1063/1.3050352

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We analyze the configurational excitation of a cluster for both a microcanonical and a canonical ensemble of atoms and apply this analysis to the Lennard-Jones cluster of 13 atoms. Dividing the cluster excitations into configurational and thermal classes, we evaluate the anharmonicity coefficient of atomic vibrations and the entropy jump as a function of temperature on the basis of computer simulations of the Lennard-Jones 13-atom cluster as a canonical and a microcanonical ensemble of atoms. This analysis shows the role of anharmonicity of atomic vibrations and exhibits the importance of the temperature dependence of the entropy jump in the range of phase coexistence for cluster thermodynamics.

引用

页数：8

共 37 条

[1]

[Anonymous], 1928, The Collected Works, Volume 1, Thermodynamics

[2]

Berry R. S., 1999, Theory of atomic and molecular clusters. With a glimpse at experiments, P1

[3]

Berry R.S., 1988, ADV CHEM PHYS, V70B, P75

[4] MELTING OF CLUSTERS AND MELTING [J].