Kramers-like Picture for Crystal Nucleation

Details Kramers-like Picture for Crystal Nucleation Kramers-like Picture for Crystal Nucleation

1998-07-21

arxiv.org/abs/cond-mat/9807285v1

Physics

Condensed Matter

Statistical Mechanics

10 pages, Revtex (no Figures). To appear in J. Chem. Phys

Scientific paper

10.1063/1.477224

We introduce a new scheme to analyze the kinetics of homogeneous nucleation in terms of a global order parameter. Our approach is based on the application of the internal degrees of freedom formalism to derive a kinetic equation of the Kramers type formulated for a global reaction coordinate. We provide explicit expressions for the quantities and coefficients involved in the process, suitable for simulation. In addition, our picture recovers in the quasi-stationary case the transition rate obtained from the method of reactive flux. The equation we present may provide a link between theoretical approaches to homogeneous nucleation (generally formulated in terms of a kinetic equation of the Fokker-Planck type) and simulations (which mostly employ linear response theory). In this context, our scheme provides a theoretical framework to interpret and extend the results obtained in recent simulations.

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