Crystal growth and residual stress of α-Al2O3 film deposited on α-Cr2O3 template: Molecular dynamics study

YZ Luo and LJ Xian and G Xian and Q Hei and YH Wang and HY Fan, COMPUTATIONAL MATERIALS SCIENCE, 257, 113995 (2025).

DOI: 10.1016/j.commatsci.2025.113995

alpha-Al2O3 exhibits excellent mechanical properties but is difficult to prepare at low temperatures. alpha-Cr2O3 templating enables low- temperature preparation of alpha-Al2O3 films, but their thickness remains inadequate for practical applications. Current research lacks an atomic-scale explanation for the alpha-Al2O3 film growth on alpha-Cr2O3 templates. This study simulated the crystal growth of Al2O3 films through molecular dynamics. The purpose is to investigate the effects of incident energy, template crystal orientation, substrate temperature on the growth of alpha-Al2O3 films. Results show that, increasing the incident energy of Al atoms (Ei = 0.1-100 eV) improves the crystallinity of Al2O3 films. Increasing the template temperature does not alter the film growth mode but enhances crystallinity. Films grow on alpha-Cr2O3 (1 1 0 0) and (1 1 2 0) templates contain numerous atomic disordering defects. Defect accumulation prevents continuous crystal formation. The mean biaxial stress in Al2O3 films primarily stems from lattice mismatch, while normal stress is caused by the shot peening effect of incident atoms.

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