| 1. |
- Ghafoor, Naureen, et al.
(author)
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Self-structuring in Zr1-xAlxN films as a function of composition and growth temperature
- 2018
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In: Scientific Reports. - : NATURE PUBLISHING GROUP. - 2045-2322. ; 8
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Journal article (peer-reviewed)abstract
- Nanostructure formation via surface-diffusion-mediated segregation of ZrN and AIN in Zr1-xAlxN films during high mobility growth conditions is investigated for 0 amp;lt;= x amp;lt;= 1. The large immiscibility combined with interfacial surface and strain energy balance resulted in a hard nanolabyrinthine lamellar structure with well-defined (semi) coherent c-ZrN and w-AlN domains of sub-nm to similar to 4 nm in 0.2 amp;lt;= x amp;lt;= 0.4 films, as controlled by atom mobility. For high AlN contents (x amp;gt; 0.49) Al-rich ZrN domains attain wurtzite structure within fine equiaxed nanocomposite wurtzite lattice. Slow diffusion in wurtzite films points towards crystal structure dependent driving force for decomposition. The findings of unlikelihood of isostructural decomposition in c-Zr1-xAlxN, and stability of w-Zr1-xAlxN (in large x films) is complemented with first principles calculations.
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| 2. |
- Glechner, T., et al.
(author)
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Tuning structure and mechanical properties of Ta-C coatings by N-alloying and vacancy population
- 2018
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In: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 8
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Journal article (peer-reviewed)abstract
- Tailoring mechanical properties of transition metal carbides by substituting carbon with nitrogen atoms is a highly interesting approach, as thereby the bonding state changes towards a more metallic like character and thus ductility can be increased. Based on ab initio calculations we could prove experimentally, that up to a nitrogen content of about 68% on the non-metallic sublattice, Ta-C-N crystals prevail a face centered cubic structure for sputter deposited thin films. The cubic structure is partly stabilized by non-metallic as well as Ta vacancies-the latter are decisive for nitrogen rich compositions. With increasing nitrogen content, the originally super-hard fcc-TaC0.71 thin films soften from 40 GPa to 26 GPa for TaC0.33N0.67, accompanied by a decrease of the indentation modulus. With increasing nitrogen on the non-metallic sublattice (hence, decreasing C) the damage tolerance of Ta-C based coatings increases, when characterized after the Pugh and Pettifor criteria. Consequently, varying the non-metallic sublattice population allows for an effective tuning and designing of intrinsic coating properties.
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| 3. |
- Holec, D., et al.
(author)
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Macroscopic elastic properties of textured ZrN-AlN polycrystalline aggregates: From ab initio calculations to grainscale interactions
- 2014
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In: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 90:18, s. 184106-
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Journal article (peer-reviewed)abstract
- Despite the fast development of computational material modeling, the theoretical description of macroscopic elastic properties of textured polycrystalline aggregates starting from basic principles remains a challenging task. In this study we use a supercell-based approach to obtain the elastic properties of a random solid solution cubic Zr1-x Al-x N system as a function of the metallic sublattice composition and texture descriptors. The employed special quasirandom structures are optimized not only with respect to short-range-order parameters, but also to make the three cubic directions [1 0 0], [0 1 0], and [0 0 1] as similar as possible. In this way, only a small spread of elastic constant tensor components is achieved and an optimum trade-off between modeling of chemical disorder and computational limits regarding the supercell size and calculational time is proposed. The single-crystal elastic constants are shown to vary smoothly with composition, yielding x approximate to 0.5 an alloy constitution with an almost isotropic response. Consequently, polycrystals with this composition are suggested to have Youngs modulus independent of the actual microstructure. This is indeed confirmed by explicit calculations of polycrystal elastic properties, both within the isotropic aggregate limit and with fiber textures with various orientations and sharpness. It turns out that for low AlN mole fractions, the spread of the possible Youngs modulus data caused by the texture variation can be larger than 100 GPa. Consequently, our discussion of Youngs modulus data of cubic Zr1-x Al-x N contains also the evaluation of the texture typical for thin films.
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| 4. |
- Lasfargues, H., et al.
(author)
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Non-reactively sputtered ultra-high temperature Hf-C and Ta-C coatings
- 2017
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In: Surface & Coatings Technology. - : ELSEVIER SCIENCE SA. - 0257-8972 .- 1879-3347. ; 309, s. 436-444
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Journal article (peer-reviewed)abstract
- Transition metal carbides are known for their exceptional thermal stability and mechanical properties, notably governed by the carbon content and the prevalent vacancies on the non-metallic sublattice. However, when using reactive deposition techniques, the formation of amorphous C-containing phases is often observed. Here, we show that non-reactive magnetron sputtering of HfC0.89 or TaC0.92 targets lead to fully crystalline coatings. Their C content depends on the target-to-substrate alignment and globally increases from HfC0.66 to HfC0.76 and from TaC0.69 to TaC0.75 with increasing bias potential from floating to - 100 V, respectively, when using a substrate temperature T-sub of 500 degrees C. Increasing T-sub to 700 degrees C leads to variations from TaC0.71 to TaC0.81. All HfCy films are single-phase face-centered cubic, whereas the TaCy films also contain small fractions of the hexagonal Ta2C phase. The highest hardness and indentation modulus among all coatings studied is obtained for TaC0.75 with H = 41.9 +/- 03 GPa and E = 466.8 +/- 15 GPa. Ab initio calculations predict an easy formation of vacancies on the C-sublattice, especially in the Ta-C system, and a temperature driven stabilization of defected structures at high temperatures, with fewer vacancies on the C sublattice for Hf-C than for Ta-C The predicted phase stability is proven up to 2400 C for both systems by annealing experiments in vacuum.
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| 5. |
- Riedl, H., et al.
(author)
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Influence of carbon deficiency on phase formation of super-hard TaCy thin films
- 2018
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In: Scripta Materialia. - : PERGAMON-ELSEVIER SCIENCE LTD. - 1359-6462 .- 1872-8456. ; 149, s. 150-154
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Journal article (peer-reviewed)abstract
- Using nonreactive sputter deposition allows the preparation of single-phase fcc structured TaCy thin films over a wide compositional range with y between 0.63 and 1.04. Among this composition range, the C-deficient TaC0.78 exhibits the highest as deposited hardness of 43.4 +/- 0.65 GPa combined with the highest thermal stability. Even after vacuum annealing to 2400 degrees C, no vacancy-ordered or faulted Ta-C based phases can be detected. The stabilization of carbon deficient fcc structured TaCy near y of about 0.75, revealed the decisive character of vacancy engineered thin films materials for ultra-high temperature applications. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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