Computational and experimental studies on structure and mechanical properties of Mo–Al–N

Klimashin, Fedor F.; Euchner, Holger; Mayrhofer, P.H.

doi:10.1016/j.actamat.2016.01.063

Cited by 42 publications

(24 citation statements)

References 26 publications

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“…It is observed that at large compressive stress the values of H and E are higher than the values at lower stress state, whereas the penetration of the indenter decreases. These values are smaller than those reported for γ-Mo 2 N coatings deposited on stainless steel substrates (23 GPa and 290 GPa for H and E respectively) [43] or a hardness of 33 GPa reported for sputtered cubic MoN 0.53 [42,53]. We can explain this by the changes in the bonding energy in the films when the nitrogen concentration increases.…”

Section: Hardness and Elastic Moduluscontrasting

confidence: 52%

Correlation between mechanical and microstructural properties of molybdenum nitride thin films deposited on silicon by reactive R.F. magnetron discharge

Bouaouina

Besnard

Abaidia

et al. 2018

Surface and Coatings Technology

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is an open access repository that collects the work of Arts et Métiers ParisTech researchers and makes it freely available over the web where possible. A B S T R A C TMolybdenum nitride thin films were deposited on (100) silicon substrates by R.F. magnetron sputtering of a Mo target in a (Ar-N 2 ) gas mixtures. The films were studied by Scanning Electron Microscopy (SEM), Energy Dispersive Spectroscopy (EDS) and X-ray diffraction. The nanomechanical properties have been determined by nanoindentation and Peak-Force Quantitative Nanomechanical Mapping (PF-QNM). The total internal stresses were determined by curvature measurements and the Stoney formula. As thin film composition influences the morphology, the stress state and the mechanical properties, modifications are expected in this study where the nitrogen content is tuned. The film exhibits a polycrystalline structure with preferred orientation along (111) plane. The increase of the nitrogen content in the coating (N/ Mo = 1.1) induces a broadening of the full width at half maximum (FWHM) of the (111) diffraction peak, which is attributed to the presence of smaller crystallites. The residual stress and mechanical properties variation were correlated to the structural transition from γ-Mo 2 N to hexagonal and cubic MoN. The results show a good agreement between the nanomechanical properties obtained by nanoindentation and PF-QNM.

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Section: Hardness and Elastic Moduluscontrasting

confidence: 52%

Correlation between mechanical and microstructural properties of molybdenum nitride thin films deposited on silicon by reactive R.F. magnetron discharge

Bouaouina

Besnard

Abaidia

et al. 2018

Surface and Coatings Technology

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“…The layers often exhibit considerable deviations from stoichiometry [6,11] with the nitrogen to cation ratio x either below or above unity. This is typically attributed to nitrogen vacancies or interstitials [14][15][16][17][18][19], while anti-site substitutions have also been proposed [11]. In contrast, only a few studies have considered the possibility of a significant concentration of cation vacancies [6,14].…”

Section: Introductionmentioning

confidence: 99%

Cation and anion vacancies in cubic molybdenum nitride

Ozsdolay

Balasubramanian

Gall

2017

Journal of Alloys and Compounds

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Epitaxial MoN x layers deposited on MgO(001) by reactive magnetron sputtering in 20 mTorr N 2 at T s = 600-1000 °C exhibit a cubic rock-salt type structure, a N-to-Mo ratio that decreases from x = 1.25-0.69 with increasing T s , and a lattice constant that simultaneously decreases from 4.26-4.16 Å. A combination of composition, thickness, lattice-constant, and atomic area-density measurements indicate that the rock-salt structure contains both anion and cation vacancies, with the Mo site occupancy Χ Mo decreasing from 0.89±0.06 to 0.70±0.04 while the N site occupancy Χ N increases from 0.60±0.04 to 0.88±0.04, as x increases from 0.69-1.25. Density functional calculations for over 200 cubic MoN x configurations confirm the energetic stability of both cation and anion vacancies and predict Χ Mo to decrease from 1.00 to 0.67 for x = 0.54-1.50, while Χ N increases from 0.50 to 1.00 for x = 0.50-1.36. The simulations are in good agreement with experiments and indicate a preference for a 75% site occupancy on both sublattices for compositions near stoichiometry, with Χ Mo = 0.75 for x = 1.00-1.22 and Χ N = 0.75 for x = 0.86-1.00. Correspondingly, cubic stoichiometric MoN is most stable in the NbO structure.

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“…3,5 Another excellent example is Mo 2 N (with T c ¼ 5-7 K (Refs. 3, 5, and 6)), because its high-temperature modification, cubic-structured c-Mo 2 N (Fm-3m), exhibits excellent mechanical and tribological properties 7,8 and-as shown in our recent studies [9][10][11] -has enormous potentials for being used as wear-resistant coating. Interestingly, like most cubic-structured transition metal nitrides, c-Mo 2 N crystallizes with the NaCl-type structure, yet with 50% randomly distributed vacancies at the N-sublattice.…”

Section: Introductionmentioning

confidence: 99%

The impact of nitrogen content and vacancies on structure and mechanical properties of Mo–N thin films

Klimashin

Koutná

Euchner

et al. 2016

Journal of Applied Physics

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Based on a combined computational and experimental study, we show that besides the thermodynamically stable β-MoN0.5 and δ2-MoN phases, also metastable γ-MoNx and its ordered relative γ′-MoNx can be synthesized by physical vapor deposition. The formation of the NaCl-based γ-MoNx phase is favored for nitrogen concentrations between 23 and 34 at.% (i.e., x = 0.30–0.53). Higher nitrogen contents (close to the 3:2 stoichiometry, hence, MoN0.67) favor the ordering of the vacancies at the nitrogen sublattice (hence, γ′-MoNx). The highest hardness of ∼33 GPa is obtained for single-phase cubic-structured γ-MoN0.53 coatings, whereas the ordered γ′-MoN0.67 coatings are slightly softer with a hardness of ∼28 GPa.

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Computational and experimental studies on structure and mechanical properties of Mo–Al–N

Cited by 42 publications

References 26 publications

Correlation between mechanical and microstructural properties of molybdenum nitride thin films deposited on silicon by reactive R.F. magnetron discharge

Correlation between mechanical and microstructural properties of molybdenum nitride thin films deposited on silicon by reactive R.F. magnetron discharge

Cation and anion vacancies in cubic molybdenum nitride

The impact of nitrogen content and vacancies on structure and mechanical properties of Mo–N thin films

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