Lindemann measures for the solid-liquid phase transition

被引:86
作者
Chakravarty, Charusita
Debenedetti, Pablo G.
Stillinger, Frank H.
机构
[1] Indian Inst Technol, Dept Chem, New Delhi 110017, India
[2] Princeton Univ, Dept Chem Engn, Princeton, NJ 08544 USA
[3] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA
关键词
D O I
10.1063/1.2737054
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
A set of Lindemann measures, based on positional deviations or return distances, defined with respect to mechanically stable inherent structure configurations, is applied to understand the solid-liquid phase transition in a Lennard-Jones-type system. The key quantity is shown to be the single-particle return distance-squared distribution. The first moment of this distribution is related to the Lindemann parameter which is widely used to predict the melting temperature of a variety of solids. The correlation of the single-particle return distance and local bond orientational order parameter in the liquid phase provides insights into mechanisms for melting. These generalized Lindemann measures, especially the lower order moments of the single-particle return distance distribution, show clear signatures of the transition of the liquid from the stable to the metastable, supercooled regime and serve as landscape-based indicators of the thermodynamic freezing transition for the Lennard-Jones-type system investigated. (C) 2007 American Institute of Physics.
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页数:10
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