Recent developments in computational modelling of nucleation in phase transformations

Abstract

Nucleation is one of the most common physical phenomena in physical, chemical, biological and materials sciences. Owing to the complex multiscale nature of various nucleation events and the difficulties in their direct experimental observation, development of effective computational methods and modeling approaches has become very important and is bringing new light to the study of this challenging subject. Our discussions in this manuscript provide a sampler of some newly developed numerical algorithms that are widely applicable to many nucleation and phase transformation problems. We first describe some recent progress on the design of efficient numerical methods for computing saddle points and minimum energy paths, and then illustrate their applications to the study of nucleation events associated with several different physical systems. © 2016 Shanghai Institute of Ceramics, Chinese Academy of Sciences/Macmillan Publishers Limited.