Molecular dynamics study of phase transition and nucleation in supercooled clusters of potassium iodide

Abstract

In a series of molecular dynamics (MD) runs on (KI) 108 clusters, the Born–Mayer–Huggins potential function is employed to study structural, energetic, and kinetic aspects of phase change and the homogeneous nucleation of KI clusters. Melting and freezing are reproducible when clusters are heated and cooled. The melted clusters are not spherical in shape no matter the starting cluster is cubic or spherical. Quenching a melted (KI) 108 cluster from 960 K in a bath with temperature range 200–400 K for a time period of 80 ps both nucleation and crystallization are observed. Nucleation rates exceeding 10 36 critical nuclei m −3 s −1 are determined at 200, 250, 300, 350, and 400 K. Results are interpreted in terms of the classical theory of nucleation of Turnbull and Fisher and of Buckle. Interfacial free energies of the liquid–solid phase derived from the nucleation rates are 7–10 mJ m −2. This quantity is ∼0.19 of the heat of transition per unit area from solid to liquid, or about two-thirds of the corresponding ratio which Turnbull proposed for freezing transition. The temperature dependence of σ sl( T) of (KI) 108 clusters can be expressed as σ sl( T)∝ T 0.34.