Correlating point defects with mechanical properties in nanocrystalline TiN thin films

Zhaoli Zhang, Arsham Ghasemi, Nikola Koutná, Zhen Xu, Thomas Grünstäudl, Kexing Song, David Holec, Yunbin He, Paul Heinz Mayrhofer, Matthias Bartosik

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Defects significantly affect the mechanical properties of materials. However, quantitatively correlating the point defects with mechanical property could be a challenge. In this study, we explore the point defect effects on the structure and property of magnetron sputtered TiN nanocrystalline films (synthesized using different negative bias potential) via a combination of analytical techniques and density functional theory (DFT) calculations. We gain insights into the structural evolution and properties of nanocrystalline films at different length scales. It is found that nanocrystal microstructure and local electronic structure triggered by various point defects remarkably change. Along with the structural evolution and point defect changes, the electrical conductivity and the fracture toughness of TiN are improved. Furthermore, the fracture toughness, Young's modulus, and cleavage energy and stresses for TiN films with different point defect structures are calculated. The experimental data is in excellent agreement with first-principle calculations. Our results suggest a direct correlation of the point defect structure with TiN films' mechanical properties.

Original languageEnglish
Article number109844
Pages (from-to)1-10
JournalMaterials and Design
Issue numberSeptember
Early online date23 May 2021
Publication statusPublished - Sept 2021

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