Role of W-site substitution on mechanical and electronic properties of cubic tungsten carbide

Augustine, Anu Maria; Ravindran, P.

doi:10.1088/1361-648x/ab6428

Cited by 5 publications

(3 citation statements)

References 101 publications

(137 reference statements)

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“…The authors would also like to mention that, WC usually has a hexagonal (HCP) structure but may have an FCC structure at high temperatures as mentioned earlier. 31,32,35,36 As a matter of fact, we also calculated cohesive energies and formation energies of the metal-substituted tungsten carbides in FCC structure, in comparison with those of the carbides in the HCP structure. Table 2 provides the calculated energies of a few representative carbides for quick comparison.…”

Section: Stability Analysis Based On Cohesive and Formation Energiesmentioning

confidence: 99%

“…By strengthening the softest elastic mode of tungsten carbide, the authors demonstrated that WC can be hardened by alloying with N or Re via Fermi‐level tuning. More recently, Augustine et al 31 studied the role of W‐site substitution on mechanical and electronic properties of cubic WC with first‐principles calculations (the cubic WC is stable only at high temperatures >2525°C 32 ). Some new stable compounds (CrWC 2 , NbWC 2 , ScWC 2 , YWC 2 , and UWC 2 ) with reasonably good hardness were predicted.…”

Section: Introductionmentioning

confidence: 99%

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(W_1‐x,M_x)C carbides with desired combinations of compatible density and properties – A first‐principles study

et al. 2021

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Tungsten monocarbide (WC) is one of the most important components in hard alloys and coatings. 1 WC was originally developed based on the requirement for die materials that were able to withstand severe wear encountered in the drawing of tungsten filaments for light bulbs. However, due to its high brittleness or low fracture toughness, WC was not used widely in industry for a long period. This situation was changed with the invention of cemented carbides, where hard WC particles are embedded in a softer matrix (such as Co or Ni). 2,3 The first WC-Co grades were soon applied in the cutting and milling of cast irons with success. The combination of WC and metallic Co as a binder is a well-modified system, possessing combined high hardness and desired fracture toughness. 4,5 Up to date, WC-containing cement have a wide range of industrial applications. For instance, WC is widely used in cutting tools for machining of metal components in the automotive and/or aerospace industry, used for drilling bits or road headers in the rock tools and mining operation, as well as used as wear-resistant parts in wire drawing dies or punch tools. 6 WC has also been extensively used as a reinforcing phase in protective coatings on soft metal substrates against wear. 7 The coatings containing WC can be made by thermal spraying, spray-fuse, and welding processes. 8,9 Such composite coatings are effective, economic, and flexible for surface protection, which is extensively used in various industrial operations. 6,8,10,11 However, issues exist when making WC composite coatings. For instance, one of the main problems is the inhomogeneity of WC particle distribution in the metal

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Section: Stability Analysis Based On Cohesive and Formation Energiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

(W_1‐x,M_x)C carbides with desired combinations of compatible density and properties – A first‐principles study

et al. 2021

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“…The strong and on-site coulombic interactions can be well described by introducing the Hubbard U parameters, and it is easy to figure out the band gap value close to the experimental value. In this paper, the U value of oxygen 2p, titanium 3d, niobium 4d, tantalum 5d, tungsten 5d and molybdenum 4d orbital electrons were set as 5.25 eV, 2.8 eV, 4 eV, 4.5 eV, 4 eV, and 4.38 eV, respectively [37][38][39][40][41]. First, all model structures were fully optimized to their respective energy minimum before doing further photoelectric properties calculations.…”

Section: Calculation Models and Methodsmentioning

confidence: 99%

First principles study of the electronic and optical properties of high‐valence transition metal‐doped anatase titanium dioxide

Xiao

Liu

et al. 2022

Materialwissenschaft Werkst

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The formation energies and electronic and optical properties of anatase titanium dioxide doped with high-valence transition metals (niobium, tantalum, tungsten, and molybdenum) were studied through first-principles calculations based on density functional theory. The results showed that the doped titanium dioxide systems exhibited a typical n-type metallic characteristic and high transmittance within the visible light spectrum. The high-valence transition metal-doped anatase titanium dioxide films should be formed under oxygen-rich conditions and the niobium-doped anatase titanium dioxide film is easier to synthesize and more stable than the other three films. Moreover, the band gaps of the doped titanium dioxide systems decrease due to the hybridization of transition metal d, tantalum 3d and oxygen 2p states. Niobium-and tantalum-doped titanium dioxide have lower effective mass and higher electron mobility than tungsten-and molybdenum-doped titanium dioxide, hence are more suitable for transparent conductive oxide materials.

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Tungsten Carbides

Shabalin

2022

Ultra-High Temperature Materials IV

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Role of W-site substitution on mechanical and electronic properties of cubic tungsten carbide

Abstract: In order to understand the role of W-site substitution on properties of cubic tungsten carbide (β-WC), we have investigated the structural, mechanical, and electronic properties of WXC 2 (X = Si,

Cited by 5 publications

References 101 publications

(W_1‐x,M_x)C carbides with desired combinations of compatible density and properties – A first‐principles study

(W_1‐x,M_x)C carbides with desired combinations of compatible density and properties – A first‐principles study

First principles study of the electronic and optical properties of high‐valence transition metal‐doped anatase titanium dioxide

Tungsten Carbides

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Role of W-site substitution on mechanical and electronic properties of cubic tungsten carbide

Abstract: In order to understand the role of W-site substitution on properties of cubic tungsten carbide (β-WC), we have investigated the structural, mechanical, and electronic properties of WXC 2 (X = Si,

Cited by 5 publications

References 101 publications

(W1‐x,Mx)C carbides with desired combinations of compatible density and properties – A first‐principles study

(W1‐x,Mx)C carbides with desired combinations of compatible density and properties – A first‐principles study

First principles study of the electronic and optical properties of high‐valence transition metal‐doped anatase titanium dioxide

Tungsten Carbides

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(W_1‐x,M_x)C carbides with desired combinations of compatible density and properties – A first‐principles study

(W_1‐x,M_x)C carbides with desired combinations of compatible density and properties – A first‐principles study