Nanotech 2001 Vol. 2
Nanotech 2001 Vol. 2
Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology

Computational Materials Chapter 6

Kinetic and Numerical Approaches to Nucleation and Growth During a First Order Phase Transition

Authors: A. ten Bosch and D.I. Zhukhovitskii

Affilation: CNRS, France

Pages: 141 - 144

Keywords: molecular dynamics, density functional, nucleation, phase transition, clusters

Novel nanostructures are created during first order phase transitions. Embryos of the new phase are formed by aggregation of particles which diffuse in the local field. Two model independent approaches to nucleation are described : a dynamic density functional theory using the stochastic equation and a molecular dynamics simulation. A comparison makes it possible to confront the two approaches and to verify results for the local particle density, the mean square displacement and cluster dynamics on an atomic level. An analogy between the single particle paths and the conformation of a stiff polymer chain is demonstrated.

ISBN: 0-9708275-3-9
Pages: 218