Erratum: “Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory” [J. Appl. Phys. 103, 083505 (2008)]

Hu, Qing‐Miao; Kádas, Krisztina; Hogmark, Sture; Yang, Rui; Johansson, Börje; Vitos, Levente

doi:10.1063/1.2947594

Cited by 2 publications

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“…We have estimated the intrinsic hardness of V0.5Mo0.5N1-xOx using two different methods, which provide trends as a function of x that agree qualitatively, and yield a intrinsic hardness reduction of only 17% at x = 0.50. Of the two intrinsic hardness calculation approaches, the method proposed by Hu 46…”

Section: Discussionmentioning

confidence: 99%

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Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides

Edström

Sangiovanni

Landälv

et al. 2019

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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Improved toughness is a central goal in the development of wear-resistant refractory ceramic coatings. Extensive theoretical and experimental research has revealed that NaClstructure VMoN alloys exhibit surprisingly high ductility combined with high hardness and toughness. However, during operation, protective coatings inevitably oxidize, a problem which may compromise material properties and performance. Here, we explore the role of oxidation in altering VMoN properties. Density functional theory and theoretical intrinsic hardness models are used to investigate the mechanical behavior of cubic V0.5Mo0.5N1-xOx solid solutions as a function of the oxygen concentration x. Elastic-constant and intrinsic hardness calculations show that oxidation does not degrade the mechanical properties of V0.5Mo0.5N. Electronic structure analyses indicate that the presence of oxygen reduces the covalent bond character, which slightly lowers the alloy strength and intrinsic hardness.Nevertheless, the character of metallic d-d states, which are crucial for allowing plastic

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Section: Discussionmentioning

confidence: 99%

“…A method for generalizing Eq. ( 8) to multicomponent materials was suggested by Hu et al 46 in which the intrinsic hardness is expressed as…”

Section: Modellingmentioning

confidence: 99%

Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides

Edström

Sangiovanni

Landälv

et al. 2019

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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show abstract

“…(v) More complex relationships have been proposed for crystals consisting of multicomponent compounds. The hardness calculations in the framework of first principles theory, applied for new substance prediction and the characterization of already synthesized hard substances, are also complex (Gou et al, 2008;Hu et al, 2008;Jiang et al, 2010;Li et al, 2011;Yang et al, 2009;Zhang et al, 2008).…”

Section: General Backgroundmentioning

confidence: 99%

Theoretical hardness calculated from crystallo-chemical data for MoS₂ and WS₂ crystals and nanostructures

Petrescu

2012

Acta Crystallogr Sect B

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The calculation of the hardness of Mo and W disulfides using a crystallo-chemical model provides a unique opportunity to obtain separate quantitative information on the maximum hardness H(max) governed by strong intra-layer covalent bonds acting within the (0001) plane versus the minimum hardness H(min) governed by weak inter-layer van der Waals bonds acting along the c-axis of the hexagonal lattice. The penetration hardness derived from fundamental crystallo-chemical data (confirmed by experimental determinations) proved to be far lower in MS(2) (M = Mo, W) than in graphite and hexagonal BN, both for H(max) (H(graph)/H(MoS2) = 3.85; H(graph)/H(WS2) = 3.60; H(hBN)/H(MoS2) = 2.54; H(hBN)/H(WS2) = 2.37) as well as for H(min) (H(graph)/H(MoS2) = 6.22; H(graph)/H(WS2) = 5.87; H(hBN)/H(MoS2) = 4.72; H(hBN)/H(WS2) = 4.46). However, the gap between H(max) and H(min) is considerably larger in MS(2) (M = Mo,W), as indicated by H(max)/H(min) being 279 in 2H-MoS(2), 282 in 2H-WS(2), 173 in graphite and 150 in hBN. The gap was found to be even larger in MS(2) (M = Mo, W) nanostructures. These findings help to explain the excellent properties of MS(2) (M = Mo, W) as solid lubricants in high tech fields, either as bulk 2H crystals (inter-layer shear and peeling off lubricating mechanisms), or especially as onion-like fullerene nanoparticles (rolling/sliding mechanisms).

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Erratum: “Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory” [J. Appl. Phys. 103, 083505 (2008)]

Cited by 2 publications

References 0 publications

Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides

Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides

Theoretical hardness calculated from crystallo-chemical data for MoS₂ and WS₂ crystals and nanostructures

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Erratum: “Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory” [J. Appl. Phys. 103, 083505 (2008)]

Cited by 2 publications

References 0 publications

Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides

Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides

Theoretical hardness calculated from crystallo-chemical data for MoS2 and WS2 crystals and nanostructures

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Theoretical hardness calculated from crystallo-chemical data for MoS₂ and WS₂ crystals and nanostructures