Highly anisotropic sliding at TiN/Fe interfaces: A first principles study

Kádas, Krisztina; Eriksson, Olle; Skorodumova, Natalia V.

doi:10.1063/1.3518048

Cited by 9 publications

(2 citation statements)

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“…The exchange-correlation energy was calculated using the generalized gradient approximation with the Perdew, Burke and Ernzerhof functional [25], including the valence states 5d 4 6s 2 for W, 3s 2 3p 4 for S and 2s 2 2p 3 for N. This scheme is known to accurately describe the physical properties of transition metal carbides and nitrides [26][27][28][29][30]. The amorphous structures were generated by means of ab initio molecular dynamics using canonical (NVT) ensembles applying the VASP package.…”

Section: Computational Detailsmentioning

confidence: 99%

Amorphous W–S–N thin films: The atomic structure behind ultra-low friction

et al. 2015

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Amorphous W-S-N in the form of thin films has been identified experimentally as an ultra-low friction material, enabling easy sliding by the formation of a WS 2 tribofilm. However, the atomic-level structure and bonding arrangements in amorphous W-S-N, which give such optimum conditions for WS 2 formation and ultra-low friction, are not known. In this study, amorphous thin films with up to 37 at.% N are deposited, and experimental as well as state-of-the-art ab initio techniques are employed to reveal the complex structure of W-S-N at the atomic level. Excellent agreement between experimental and calculated coordination numbers and bond distances is demonstrated. Furthermore, the simulated structures are found to contain N bonded in molecular form, i.e. N 2 , which is experimentally confirmed by near edge X-ray absorption fine structure and X-ray photoelectron spectroscopy analysis. Such N 2 units are located in cages in the material, where they are coordinated mainly by S atoms. Thus this ultra-low friction material is shown to be a complex amorphous network of W, S and N atoms, with easy access to W and S for continuous formation of WS 2 in the contact region, and with the possibility of swift removal of excess nitrogen present as N 2 molecules.

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Section: Computational Detailsmentioning

confidence: 99%

Amorphous W–S–N thin films: The atomic structure behind ultra-low friction

et al. 2015

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“…33 This scheme is known to accurately describe the physical properties of transition metal carbides and nitrides. [34][35][36] We considered supercells of 64 atoms. In TiC 1Àx A x (A 5 S, Se or Te), the A atoms are substituted for C atoms.…”

Section: Computational Detailsmentioning

confidence: 99%

Formation of 2D transition metal dichalcogenides on TiC_1−xA_x surfaces (A = S, Se, Te): A theoretical study

et al. 2013

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Using first principle density functional calculations, we study the formation of 2D transition metal dichalcogenides (TMDs) on TiC 1Àx A x , (A 5 S, Se, and Te) surfaces. We examine the structural misfits between chalcogen-containing TiC and different TMDs and demonstrate that the conditions for formation of TMDs are fulfilled in TiC 1Àx A x . We also demonstrate the influence of chalcogens on the cohesive properties and electronic structure of the carbides. We find that they react with W and form W-dichalcogenides. In the experimentally reported Ti-C-S nanocomposite coatings, the carbide grains are embedded in an amorphous carbon matrix. We discuss here the role of this matrix in the reaction. We propose that TiC 1Àx Te x and TiC 1Àx Se x are the favorable sources for dichalcogenide formation and suggest an alternative way to produce 2D materials in general. Furthermore, we argue that using Ti-C-Te or Ti-C-Se in nanocomposite coatings may be more advantageous for tribological applications than that of Ti-C-S.

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Adsorption and pathways of single atomistic processes on TiN (111) surfaces: A first principle study

Ren

Liu

Tan

et al. 2013

Computational Materials Science

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Highly anisotropic sliding at TiN/Fe interfaces: A first principles study

Abstract: By means of first principles density functional theory, we investigate the properties of the

Cited by 9 publications

References 21 publications

Amorphous W–S–N thin films: The atomic structure behind ultra-low friction

Amorphous W–S–N thin films: The atomic structure behind ultra-low friction

Formation of 2D transition metal dichalcogenides on TiC_1−xA_x surfaces (A = S, Se, Te): A theoretical study

Adsorption and pathways of single atomistic processes on TiN (111) surfaces: A first principle study

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Highly anisotropic sliding at TiN/Fe interfaces: A first principles study

Abstract: By means of first principles density functional theory, we investigate the properties of the

Cited by 9 publications

References 21 publications

Amorphous W–S–N thin films: The atomic structure behind ultra-low friction

Amorphous W–S–N thin films: The atomic structure behind ultra-low friction

Formation of 2D transition metal dichalcogenides on TiC1−xAx surfaces (A = S, Se, Te): A theoretical study

Adsorption and pathways of single atomistic processes on TiN (111) surfaces: A first principle study

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Formation of 2D transition metal dichalcogenides on TiC_1−xA_x surfaces (A = S, Se, Te): A theoretical study