Origin of thermal deformation induced crystallization and microstructure formation in additive manufactured FCC, BCC, HCP metals and its alloys.

• Intrinsic driving mechanisms of crystal nucleation induced by crystal structures and alloying under complex thermal stress are for the first time revealed. • Nucleation ability and growth rate in FCC, BCC, and HCP metals are compared. • Difference of constitutive supercooling caused by large thermal gradients and solute redistribution in various alloys are revealed. • Nucleation barrier free energy descends in order of FCC, BCC, and HCP when the complexity of the constituent elements of the metal is similar. The additive manufacturing (AM) technology has received the widespread attention in the industrial application because of its unique ability to achieve the complex shape and ideal performance. Unfortunately, the impact of the material natural characteristics, such as the crystal structure and alloying, on the microstructure formation at the nanoscale has never been revealed in AM metals. Here, we use large-scale molecular-dynamics simulations to study the rapid thermal deformation processes of additively-manufactured face-centered-cubic (FCC), body-centered-cubic (BCC), hexagonal close-packed (HCP) metals and their alloys (FCC Cu, CuAl 0.1 , BCC Fe, FeAl 0.1 , and HCP Mg, MgAl 0.1) in the molten pool, in an attempt to elucidate the intrinsic physical mechanisms controlling the crystal nucleation and growth under the complex thermal stress. The results show that the arcuate solid-liquid interface migrates towards the liquid phase until the complete crystallization, in good agreement with the experimental observation. The solidification rate follows a unified slow-to-fast law in the three types of metals, due to the competition between the compressive thermal stress and fast atomic motion. It is noteworthy that the critical radius of the crystal nucleus in the FCC and BCC metals is smaller than that in the HCP metal. The FCC metal exhibits the weak nucleation ability and growth rate, and yet the HCP metal shows the fast growth rate and stable columnar crystal nucleation. Especially, due to the dual regulation of the steep thermal gradient and solute redistribution on the growth driving force, the alloying increases the constitutive supercooling of the solidification front and inhibits the growth of columnar crystals. This trend is particularly prominent in FCC alloys, which is manifested by the obvious amorphous phase and discrete nucleation point in the upper part of the melt pool. The nucleation barrier free energy descends in order of FCC, BCC, and HCP pure metals, but the alloying would increase this energy in the corresponding alloys. The current work gives an insight into the atomic mechanism of the nucleation and growth in AM FCC, BCC, and HCP metals. [ABSTRACT FROM AUTHOR]