Nitrogen Vacancy Regulated Lattice Distortion on Improvement of (NbMoTaW)Nx Thin Films: Mechanical Properties and Wear Resistance

doi:10.15541/jim20230564

Abstract

Abstract:

High-entropy transition metal nitrides (HENs) are renowned for their thermal stability, corrosion and oxidation resistance, and exceptional mechanical properties, endowing them suitable for use as surface protection films for structural and moving components. However, mapping relationship between broadly adjustable metal components and mechanical properties of HENs is quite complex due to their diversity of HENs components. Taking (NbMoTaW)N_x thin film as the research object, this study prepared (NbMoTaW)N_x (x = 0, 0.59, 0.80, 0.95) thin films with different nitrogen contents by regulating nitrogen flow velocity during the film growth process based on the magnetron sputtering technique. Following analysis of (NbMoTaW)N_x thin films' composition, structure, morphology, and performance, the primary influence mechanism that govern their mechanical properties were explored. The findings revealed that by manipulating nitrogen vacancy, coordinated regulation over the lattice distortions of the nitrogen and metal sublattices was achieved. Due to high degree of the nitrogen and metal sublattice distortions, the (NbMoTaW)N_0.80 sample demonstrated the highest hardness and best wear resistance performance. After excluding factors such as electronic structure, residual stress, and grain size that affect mechanical properties, a direct relationship between lattice distortions and mechanical properties of HENs films was confirmed. In summary, this research has unearthed a straightforward strategy for controlling the lattice distortions, offering a novel approach to adjust and optimize the performance of nitride films, and ultimately providing a more effective solution to address the mechanical damage issues that arise in the context of complex service environments.

Key words: lattice distortion, nitrogen vacancy, mechanical property, high-entropy transition metal nitride, wear resistance

CLC Number:

TQ174

ZHANG Rui, ZHANG Kan, YUAN Mengya, GU Xinlei, ZHENG Weitao. Nitrogen Vacancy Regulated Lattice Distortion on Improvement of (NbMoTaW)N_x Thin Films: Mechanical Properties and Wear Resistance[J]. Journal of Inorganic Materials, 2024, 39(6): 715-725.

Figures/Tables 9

Fig. 1 SEM images and corresponding EDS mappings of the surfaces for (a) NbMoTaW, (b) (NbMoTaW)N0.59, (c) (NbMoTaW)N0.80, and (d) (NbMoTaW)N0.95 thin films

Fig. 2 Analysis of the structural change trends (a) XRD patterns of (NbMoTaW)Nx thin films on Si(100) substrate; (b) Lattice constants of (NbMoTaW)Nx thin films obtained from XRD patterns and DFT calculations, and grain sizes of (NbMoTaW)Nx thin films calculated from XRD patterns; (c) HRTEM image and SAED pattern of (NbMoTaW)N0.80 sample

Fig. 3 Bond-length distributions of (NbMoTaW)Nx (x = 0.59, 0.81, 1.00) (a) Schematic representation of the crystal structure after structural optimization; (b1-b3) 1NN atomic distance distribution of Me-N in the supercell and Gaussian fitting curves; (c1-c3) 1NN atomic distance distribution of Me-Me in the supercell and Gaussian fitting curves

Fig. 4 Schematic diagram of charge density on the (001) plane of (NbMoTaW)Nx compounds when x = (a) 1.00, (b) 0.81, (c) 0.59 Black lines indicating atomic lattice, while dashed lines indicating empty lattice points

Fig. 5 Trends in lattice distortions of nitrogen and metal sublattices in (NbMoTaW)Nx (x = 0.59, 0.81, 1.00) as function of nitrogen content x evaluated by two methods (a) Method one: lattice distortions σ obtained from the peak width of Gaussian fitting results as described in Fig. 3; (b) Method two: lattice distortions δ calculated using equations

Fig. 6 (a) H and E values, (b) H/E and H3/E2 ratio values, and (c) corresponding residual stress values for (NbMoTaW)Nx thin films

Fig. 7 SEM images of wear tracks at 10000 laps and corresponding EDS mappings for (a) NbMoTaW, (b) (NbMoTaW)N0.59, (c) (NbMoTaW)N0.80, and (d) (NbMoTaW)N0.95 thin films

Fig. 8 Density of states (DOS) and partial density of states (PDOS) for (a) (NbMoTaW)N0.59, (b) (NbMoTaW)N0.81 and (c) (NbMoTaW)N, and (d) DOS at the Fermi level for the three thin films The position of the Fermi surface is indicated by dotted lines; Colorful figures are available on website

Fig. 9 Trend in hardness of (NbMoTaW)Nx (x = 0.59, 0.81, 1.00) with respect to lattice distortion (a, b) Lattice distortions obtained through the peak width of Gaussian fitting results of (a) nitrogen sublattice (σMe-N) and (b) metal sublattice (σMe-Me); (c, d) Calculated lattice distortions using equations of (c) nitrogen sublattice (δMe-N) and (d) metal sublattice (δMe-Me); Colorful figures are available on website

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