Structural evolution of five-fold twins during the solidification of Fe_(5601) nanoparticle: a molecular dynamics simulation

摘要

In the current study, we provide a structural evolution process of isolated Fe nanoparticle with 5601 atoms during solidification. Five-fold twinned structure has been found in the final configuration of the nanoparticle. Furthermore, detailed formation process has been visualized and carefully discussed. During the formation of five-fold twinned structure, two main stages have been identified, including i) liquid-solid phase transition at solidification point, in which the main part of the five-fold twinned structure formed, and ii) structural relaxation, in which twinning boundaries and five-fold axis were transformed to eliminate the dislocation between two adjacent five-fold twins.