Dislocation core structures in titanium nitride
arXiv (Cornell University)(2022)
Abstract
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission electron microscopy (STEM) of epitaxial single crystal (001)-oriented TiN films, we identify different dislocation types and their core structures. These include, besides the expected primary full a/2<1$\bar{1}$0>{110} dislocation, Shockley partial dislocations a/6<11$\bar{2}$>{111} and sessile Lomer edge dislocations a/2<1$\bar{1}$0>{001}. Density-functional theory and classical interatomic potential simulations complement STEM observations by recovering the atomic structure of the different dislocation types, estimating Peierls stresses, and providing insights on the chemical bonding nature at the core. We underline that a variety of dislocation types should be considered in interpretations of observed nanoscale and macroscopic properties of TiN.
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Key words
dislocation core structures,titanium
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