Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations

Materials & Design(2022)

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摘要
•High-resolution scanning transmission electron microscopy was used to image dislocation core structures in TiN.•Classical interatomic potential simulations complement the high-resolution images by confirming the atomic structure of the different dislocation types.•Density-functional theory bonding analyses suggest enhanced metal–metal bonding at the cores compared to defect-free regions, locally weakening the directional Ti-N bonds.•Complementary Peierls stress calculations predict substantial N vacancy-pinning effects at the dislocation core.
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关键词
dislocation core structures,titanium nitride,atomistic simulations,high-resolution
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