Analysis of grain size and five-fold twins during rapid solidification processes inTi3Al alloy

The wide application of titanium aluminum (Ti-Al) intermetallic compounds for aerospace and automotive fields has accelerated the research and development of Ti3Al alloy. In this study, simulation is adopted to investigate the crystallization behavior during rapid solidification of Ti3Al alloys using molecular dynamics at different cooling rates of 1010 K s-1, 1011 K s-1, 1012 K s-1, and 1013 K s-1. The evolution of microstructures is characterized by taking advantage of the average potential energy, the pair distribution function and visualization. The results show that the system has formed a microstructural configuration with the face-centered cubic structure as the main structure and the hexagonal close-packed structure as the supplement. An increase in the cooling rate will reduce the grain size of the alloy, which in turn will increase the number of grains. At the cooling rate at which the alloy can crystallize, the system forms five-fold twin structures. Meanwhile, we obtain a deeper insight into the properties of five-fold twins in terms of atoms on different sites, and establish a standard model of the same specification for comparison to get the commonality and differences of the five-fold twins between the standard and the solidified. In addition, the evolution of dislocation densities and distribution of dislocation lines in the system under different conditions are analyzed. This study further explores crystallization behavior on the atomic scale and it is hoped that this research will contribute to expanding the understanding of Ti3Al alloy during the growth process.