Classical molecular dynamics simulation of atomic structure transitions in FeSiCuMgAl high-entropy alloys under biaxial stretching

XL Sun and SM Fan and MJ Peng and LS Ma and L Shen and HR Qi and YB Zhao and MN Li, MATERIALS TODAY COMMUNICATIONS, 40, 109716 (2024).

DOI: 10.1016/j.mtcomm.2024.109716

Classical molecular dynamics (MD) simulations were utilized in this study to investigate the mechanical properties of the crystal structure of high -entropy alloys under various mechanical stress conditions. The stress -strain behaviors and the merging of the crystal structure growth of FeSiCuMgAl high -entropy alloys during biaxial tensile deformation were simulated. Three stages of atomic structure transformation were observed during biaxial stretching of FeSiCuMgAl high -entropy alloys at a strain rate of 10 10 s -1 . In the first stage, the structure transitioned from face -centered cubic (fcc) to body -centered cubic (bcc), hexagonal close -packed (hcp), and disordered structures. The second stage involved a transition from bcc, hcp, and disordered structures to fcc. The third and final stage involved a transition from fcc, bcc, and hcp to disordered structure. To gather more information about the simulation process, this research simulated MD by varying the strain rate of tensile deformation. At a strain rate as low as 0.5x10 9 s -1 and below, there was minimal involvement of the bcc phase in the tensile process. During the simulation work, co -neighborhood analysis, stress -strain analysis, and dislocation analysis were utilized to accurately describe the simulated tensile behavior. The simulation results will provide more insights into the design and preparation of high -entropy alloys as foundational materials.

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