Molecular dynamics simulation of Cr-O-C discrete nuclei to reduce the binding force of nanocrystalline Cu/Ni complexes

ZC Hu and G Yang and J Chen, JOURNAL OF MATERIALS SCIENCE, 59, 3531-3543 (2024).

DOI: 10.1007/s10853-024-09433-7

The demolding process of electroforming technology in fabricating microstructured optical-functional thin films produces the problem of excessive bonding between the metal substrate and the metal replica, which triggers the deformation of the microstructure and the reduction of precision, and the deposition of Cr-O-C discrete nuclei at the interface can play a good role in assisting the demolding effect. In this paper, the tensile deformation of polycrystalline Cu/Ni and Cu/Cr- O-C/Ni composites is investigated using molecular dynamics methods. The results show that the Cu/Ni model produces a large number of HCP structures during stretching, with holes at the interface and a large number of Cu atoms transferring to the Ni layer. The addition of the Cr- O-C layer reduces the yield strength of the Cu/Cr-O-C/Ni model by 26.41%, and at the same time, the dislocation proliferation at the interface is reduced, and the fracture is at the centralized interface, and the fracture time is reduced by 90.8%. The higher number of Cr-O-C atoms at the interface decreases the transfer of Cu atoms to the Ni layer. The results provide a possible explanation for the Cr-O-C layer- assisted precision electrodeposition debonding.

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