Atomic-scale investigation of the mechanical characteristics and deformation behaviors of graphene-reinforced amorphous alloy

DQ Doan and AT Luu and QH Tran and HN Nguyen and TBT Tran and XT Tran, PHYSICA B-CONDENSED MATTER, 710, 417264 (2025).

DOI: 10.1016/j.physb.2025.417264

Molecular dynamics simulations are used to investigate the effects of graphene incorporation, graphene orientation, and temperature on the mechanical properties of amorphous CuTa/Graphene nanolaminates (AGNLs) during tensile process. The results show that the inclusion of graphene in the CuTa matrix significantly enhances the mechanical properties of AGNLs compared to the monolithic CuTa. The amorphous-graphene interface plays a crucial role in initiating shear transformation zones within the amorphous matrix. Graphene influences atomic displacement, promotes sliding at interfaces, and alters the plastic deformation behavior. The study finds that reducing the interlayer thickness of AGNLs increases the mechanical properties due to higher graphene density. The mechanical properties of AGNLs also indicate that the tensile strength in the zigzag direction is higher than in the armchair direction. Temperature has a significant impact, with higher temperatures causing a decline in tensile strength and Young's modulus due to thermal softening and increased atomic vibrations.

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