Molecular dynamics studies of the transient nucleation regime in the freezing of (RbCl) 108 clusters

• Published in: Journal of solid state chemistry Vol. 177; no. 4; pp. 1529 - 1534
• Main Authors: Huang, Jinfan, Bartell, Lawrence S.
• Format: Journal Article
• Language: English
• Published: San Diego, CA Elsevier Inc 01.04.2004; Elsevier
• Subjects: Condensed matter: structure, mechanical and thermal properties; Equations of state, phase equilibria, and phase transitions; Exact sciences and technology; Freezing; General studies of phase transitions; Interfacial properties; Nucleation; Physics; Rubidium chloride clusters; Solid surfaces and solid-solid interfaces; Surface energy; thermodynamic properties; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Transient nucleation; Transient nucleation; Rubidium chloride clusters; Interfacial properties; Freezing; Inorganic compounds; Nucleation; Scattering; Digital simulation; Transition element compounds; Molecular dynamics method; Theoretical study; Cluster; Binary compounds; Free energy; Thickness; Interfaces; Kinetics; Rubidium chlorides
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2003.12.003

The freezing of supercooled liquids in the transient period before a steady state of nucleation is attained has been the subject of a number of theoretical treatments. To our knowledge, no published experimental studies or computer simulations have been carried out in sufficient detail to test definitively the behavior predicted by the various theories. The present molecular dynamics (MD) simulation of 375 nucleation events in small, liquid RbCl clusters, however, yields a reasonably accurate account of the transient region. Despite published criticisms of a 1969 treatment by Kashchiev, it turns out that the behavior observed in the present study agrees with that predicted by Kashchiev. The study also obtains a much more accurate nucleation rate and time lag than reported for MD studies of RbCl previously published in this journal. In addition, it provides estimates of the solid–liquid interfacial free energy and the Grànàsy thickness of the diffuse solid–liquid interface.