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- W4317369907 abstract "Understanding the oxidation process of hard-coating at the atomic scale is still limited. In this work, the high temperature oxidation behaviors of Ti0.86Si0.14N and Al0.66Cr0.34N coatings have been studied by ab initio molecular dynamics (AIMD) and experimental methods. The average displacement height of metal atoms bonded to O is used to reveal the morphology of oxide layers on the surface. The displacement of bonded metal atoms in ferromagnetic states changed and gradually closed to overlap, demonstrating that it is necessary to consider the magnetic property of Cr in the calculation of AlCrN system. In order to verify the simulation results, the physical vapor deposition (PVD) was used to prepare Ti0.86Si0.14N and Al0.66Cr0.34N hard coatings, and the microstructures of oxide layer at corresponding annealing temperatures are studied. It was found that the oxide layer of Ti0.86Si0.14N coatings gradually changes from a monolayer to a double layer with Ti-rich layer in the outmost as temperature increases. And the oxidation process of Al0.66Cr0.34N coating is controlled by the competition mechanism of Al-O bond and Cr-O bond. The experimental results reproduced the simulatied ones, verifying the feasibility of ab initio molecular dynamics method in quicker predicting the oxidation resistance of coatings." @default.
- W4317369907 created "2023-01-19" @default.
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- W4317369907 date "2023-04-01" @default.
- W4317369907 modified "2023-10-16" @default.
- W4317369907 title "Oxidation resistance of TiSiN and AlCrN hard-coatings: Ab initio calculations and experiments" @default.
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- W4317369907 doi "https://doi.org/10.1016/j.apsusc.2023.156459" @default.
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