Recent Progresses in Modeling of Nucleation During Solidification on the Atomic Scale

Nucleation, the starting point of first-order discontinuous phase transformations, has long been an important issue in condensed matter physics and materials science. It plays a key role in determining the microstructures and mechanical properties of crystalline materials. As nucleation occurs at the atomic length scale and the diffusional time scale and is a typical stochastic event, investigating such kind of multiple scale issues will be taken up an enormous challenge. Because of the limitations of present experimental methods, it is still very hard to observe the nucleation process in situ. With the development of computational materials science, a deeper understanding of nucleation process has been obtained with the numerical modeling of nucleation process on the atomic scale. In this paper, some recent developments in modeling and simulation of nucleation process during solidification on the atomic scale are reviewed. Firstly, the development of classical nucleation theory and the step nucleation theory are reviewed. Then the developments in modeling of nucleation process by using the phase field method, Monte-Carlo method, Molecular dynamics method and the phase field crystal model are discussed. After that, some recent progresses in modeling of nucleation process during solidification in our research group by using the phase field crystal model are demonstrated. Finally, the outlooks of the future study on the nucleation during solidification are also presented.