Investigating the structures and residual stress of Cu-x(FeAlCr)(100_x) film on Ni substrate using molecular dynamics

AV Pham and TH Fang and VT Nguyen and TH Chen, MATERIALS TODAY COMMUNICATIONS, 31, 103378 (2022).

DOI: 10.1016/j.mtcomm.2022.103378

This investigation explores the formation of a Cux(FeAlCr)100_ x film on a Ni(001) substrate performed by molecular dynamics simulation. The effects of compositions, incident angle, and temperature of the substrate on the intermixing, surface morphology, structure composition and residual stress are studied. The surface roughness of the film increases as the Cu ratio decreases from 55% to 10%. Besides, the roughness of the film surface achieves the maximum value at 30 degrees. However, the surface roughness of the film decreases at a higher substrate temperature. The intermixing between Cu-Fe-Al-Cr atoms and Ni atoms happens at the interfacial zone. The intermixing rate is affected by the composition and incident angle in the coating process. The intermixing rate rises when rising the temperature of the substrate. Interestingly, during the coating process, the crystal structure of the high entropy alloys film is formed. The crystalline structure ratio of the Cux(FeAlCr)100_x film slightly increases when the composition deviation decreases. In comparison, it reduces with the higher temperature of the Ni sample. The average biaxial stress and average normal stress of the Cu25Fe25Al25Cr25 film only have minor changes when increasing the incident angle. However, the average biaxial stress of the Cu25Fe25Al25Cr25 film increases as raising the temperature.

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