Investigation of crystalline and amorphous forms of Aluminum and its alloys: computational modeling and experiment

The purpose of this study is to investigate polycrystalline lattices of aluminum (Al) under the stress–strain conditions in all-atom molecular dynamics simulations and Al alloys using X-ray diffraction. Isothermal uniaxial tension and compression of these polycrystalline lattices showed no dislocation nucleation peaks, which correspond only to the Al monocrystal form. The best tensile and compressive resistance characteristics were observed for a material with the highest grain number (g=50) due to the significant reduction of the face-centered cubic lattice in the metal structure. This process is mainly driven by the gradual elevation of the system’s kinetic energy. In the experiment, the amorphous Al alloys with higher manganese composition (20.5%) were investigated, matching the simulated amorphous structures. Overall, the results suggest that the increase in number of grains in Al lattices diminishes the stress–strain impact due to a more disordered atomic-scale (amorphous) metal composition.