Experimental and predicted mechanical properties of Cr1−xAIxN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling

Ehsan Mohammadpour; Zhong-Tao Jiang; Mohmmednoor Altarawneh; Nicholas Mondinos; M. Mahbubur Rahman; H. N. Lim; N. M. Huang; Zonghan Xie; Zhi-feng Zhou; Bogdan Z. Dlugogorski

doi:10.1039/C7RA00342K

Experimental and predicted mechanical properties of Cr_1−xAI_xN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling†

Ehsan Mohammadpour,^a Zhong-Tao Jiang,

*^a Mohmmednoor Altarawneh,

^b Nicholas Mondinos,^a M. Mahbubur Rahman,^a H. N. Lim,^c N. M. Huang,

^d Zonghan Xie,^e Zhi-feng Zhou^f and Bogdan Z. Dlugogorski^b

Author affiliations

* Corresponding authors

^a Surface Analysis and Materials Engineering Research Group, School of Engineering & Information Technology, Murdoch University, Murdoch, WA 6150, Australia
E-mail: Z.Jiang@murdoch.edu.au
Tel: +61 8 9360 2867

^b School of Engineering & Information Technology, Murdoch University, Murdoch, WA 6150, Australia

^c Department of Chemistry, Faculty of Science, University Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia

^d Faculty of Engineering, Xiamen University of Malaysia, Jalan Sunsuria, Bandar Sunsuria, 43900 Sepang, Selangor Darul Ehsan, Malaysia

^e School of Mechanical Engineering, University of Adelaide, SA 5005, Australia

^f Department of Mechanical and Biomedical Engineering, City University of Hong Kong, Kowloon, Hong Kong, China

Abstract

Cr_1−xAl_xN coatings, synthesised by an unbalanced magnetic sputtering system, showed improved microstructure and mechanical properties for ∼14–21% Al content. In situ SR-XRD analysis indicated various crystalline phases in the coatings that included: CrN, AlN, α-Cr with small amounts of AlO₂ and Al₂O₃ over the 25–700 °C range. Al doping improves resistance to crystal growth, stress release and oxidation resistance of the coatings. Al doping also enhances the coating hardness (H) from 29 to 42 GPa, elastic modulus (E) from 378 to 438 GPa and increased the resistance to deformation. First-principles and quasi-harmonic approximation (QHA) studies on bulk CrN and AlN were incorporated to predict the thermo-elastic properties of Cr_1−xAl_xN thin film coatings in the temperature range of 0–1500 °C. The simulated results at T = 1500 °C give a predicted hardness of H = ∼41.5 GPa for a ∼21% Al doped Cr_1−xAl_xN coating.

$Graphical abstract: Experimental and predicted mechanical properties of Cr1−xAIxN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling$

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Experimental and predicted mechanical properties of Cr_1−xAI_xN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling†

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Experimental and predicted mechanical properties of Cr_1−xAI_xN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling

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Experimental and predicted mechanical properties of Cr1−xAIxN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling†

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Experimental and predicted mechanical properties of Cr1−xAIxN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling

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Experimental and predicted mechanical properties of Cr_1−xAI_xN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling†

Experimental and predicted mechanical properties of Cr_1−xAI_xN thin films, at high temperatures, incorporating in situ synchrotron radiation X-ray diffraction and computational modelling