Atomic-Scale Dislocation Structure Evolution and Crystal Ordering Analysis of Melting and Crystallization Microprocesses in Laser Powder Bed Melting of γ-TiAl Alloys

Abstract

Laser Powder Bed Fusion (LPBF) technology exhibits significant advantages in the manufacturing of components with high dimensional accuracy and intricate internal cavities. However, due to the inherent room-temperature brittleness and high-temperature gradient induced by the laser forming process, the LPBF fabrication of γ-TiAl alloy is often accompanied by the initiation and propagation of defects. The aim of this study is to investigate the forming process of γ-TiAl alloy by the LPBF method through molecular dynamics simulation, and to explain the microparticle arrangement and displacement evolution of the melting and crystallization processes, thus elucidating the link between the variations in the laser process parameters and defect generation during microscopic laser heating. The results show that during the melting process, the peaks of the radial distribution function (RDF) decrease rapidly or even disappear due to laser heating, and the atomic disorder is increased. Although subsequent cooling crystallization reorders the atomic arrangement, the peak value of the RDF after crystallization is still 19.3% lower than that of the original structure. By setting different laser powers (200–800 eV/ps) and scanning speeds (0.2–0.8 Å/ps), the effects of various process parameters on microforming and defect evolution are clarified. When the laser power increases from 200 to 400 eV/ps, the stable value of atomic displacement rises from 6.66 to 320.87, while it rises from 300.54 to 550.14 when the scanning speed is attenuated from 0.8 to 0.4 Å/ps, which indicates that, compared with the scanning speed, the atomic mean-square displacements are relatively more sensitive to the fluctuation of laser power. Dislocation analysis reveals that a higher laser power significantly increases the cooling rate during the forming process, which further aggravates the generation and expansion of dislocation defects.