High entropy alloys (HEAs) can be manufactured in many conventional ways, but it becomes difficult of fabricating heterogeneous materials and structures. Selective Laser Melting (SLM) method generally melts pure elemental powders or prefabricated alloy powders without alloying process. In-situ alloying in SLM, which is also called Laser Additive Alloying (LAA), using pure elemental powders becomes a promising method for creating HEA with heterogeneous structures. However, the effect of the diffusion of elements in the molten pool on the formation of HEA remains unclear. In this paper, the well-discussed Cantor HEA was studied in an in-situ alloying situation, where pure elemental powders (Co, Cr, Mn, Ni, Fe) distributed on a powder bed were irradiated by laser and were subsequently allowed to cool back to room temperature. The diffusion of specific elements, with respect to their original clusters, was tracked via Mean Square Displacement (MSD) as well as the final composition of key locations. Our model was verified by showing a good agreement with the overall average diffusion rates of each element in the Cantor HEA qualitatively in other works from literature. Results initially showed that as the energy density increases, better diffusion was observed through a pixel overlay analysis about the mixing of different elements. The best-case scenario of diffusion from the pixel overlay map indicated a strong presence of 3 to 4 elements after the laser scanning. Given the conditions in the MD simulation, there was no apparent segregation of elements during the alloying process. In addition, we also conducted a simulation by implementing a 0.03 nm/ps laser scanning in a meander 2-track scan in order to completely melt the powder bed. After cooling and equilibration, Polyhedral Template Analysis was applied to analyze the crystal structure of the solidified powder bed in the presence of increasing components. When the powders of Cantor HEA were alloyed using LAA approach, all elements experienced a complex diffusion behavior, elements like Cr also experienced a relatively rapid diffusion compared to other elements. Despite this, Cr only diffused for a short period and diffused minimally during the in-situ alloying process. The analysis of element-specific behavior, such as diffusion, can provide a framework for the LAA production of HEA. This MD study provides a detailed analysis about the effect of diffusion on the formation of HEA system if in-situ alloying is adopted, the findings of this study can be used to guide the material design and the appropriate parameters for manufacturing process of new HEAs. This study can also be extended to analyze the effect of diffusion on the thermomechanical properties of HEAs.

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