Correlating point defects with mechanical properties in nanocrystalline TiN thin films
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In: Materials and Design, Vol. 207.2021, No. September, 109844, 09.2021, p. 1-10.
Research output: Contribution to journal › Article › Research › peer-review
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TY - JOUR
T1 - Correlating point defects with mechanical properties in nanocrystalline TiN thin films
AU - Zhang, Zhaoli
AU - Ghasemi, Arsham
AU - Koutná, Nikola
AU - Xu, Zhen
AU - Grünstäudl, Thomas
AU - Song, Kexing
AU - Holec, David
AU - He, Yunbin
AU - Mayrhofer, Paul Heinz
AU - Bartosik, Matthias
N1 - Publisher Copyright: © 2021
PY - 2021/9
Y1 - 2021/9
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85106931739&partnerID=8YFLogxK
U2 - 10.1016/j.matdes.2021.109844
DO - 10.1016/j.matdes.2021.109844
M3 - Article
VL - 207.2021
SP - 1
EP - 10
JO - Materials and Design
JF - Materials and Design
SN - 0264-1275
IS - September
M1 - 109844
ER -
