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J Chem Phys. 2009 Jun 28;130(24):244507. doi: 10.1063/1.3158471.

Minimum free-energy path of homogenous nucleation from the phase-field equation.

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Department of Physics, School of Liberal Arts, Tokyo City University, Setagaya-ku, Tokyo 158-8557, Japan.


The minimum free-energy path (MFEP) is the most probable route of the nucleation process on the multidimensional free-energy surface. In this study, the phase-field equation is used as a mathematical tool to deduce the MFEP of homogeneous nucleation. We use a simple square-gradient free-energy functional with a quartic local free-energy function as an example and study the time evolution of a single nucleus placed within a metastable environment. The time integration of the phase-field equation is performed using the numerically efficient cell-dynamics method. By monitoring the evolution of the size of the nucleus and the free energy of the system simultaneously, we can easily deduce the free-energy barrier as a function of the size of the sub- and the supercritical nucleus along the MFEP.


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