Comparative study of microstructural evolution during melting and crystallization

摘要

Molecular dynamics simulations, with the interaction between atoms described by a modified analytic embedded atom method, have been performed to obtain the atomic-scale details of isothermal melting in nanocrystalline Ag and crystallization from supercooled liquid. The radial distribution function and common neighbor analysis provide a visible scenario of structural evolution in the process of phase transition. The results indicate that melting at a fixed temperature in nanocrystalline materials is a continuous process, which originates from the grain boundary network. With the melting developing, the characteristic bond pairs (555), (433), and (544), existing in liquid or liquidlike phase, increase approximately linearly till completely melted. The crystallization from supercooled liquid is characterized by three characteristic stages: nucleation, rapid growth of nucleus, and slow structural relaxation. The homogeneous nucleation occurs at a larger supercooling temperature, which has an important effect on the process of crystallization and the subsequent crystalline texture. The kinetics of transition from liquid to solid is well described by the Johnson-Mehl-Avrami equation.