| 1. |
- Hugosson, Håkan Wilhelm, et al.
(författare)
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Surface energies and work functions of the transition metal carbides
- 2004
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Ingår i: Surface Science. - : Elsevier BV. - 0039-6028 .- 1879-2758. ; 557:03-jan, s. 243-254
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Tidskriftsartikel (refereegranskat)abstract
- We have performed an ab initio study of the surface energies, surface electronic structures and work functions for the (10 0) surface of the, existent and hypothetical, cubic 3d (Sc-Cu), 4d (Zr-Ag) and 5d (La-Au) transition metal carbides. The calculated surface energies have been compared to predictions using a so-called bond-cutting model and a model based on the so-called bonding energies. The absolute values and rough trends of the surface energies are fairly well predicted within the simple bond-cutting model, as compared to fully self-consistent calculations, while both trends and absolute values are well reproduced within the bonding energy model. The electronic structure (densities of states) of the transition metal carbides at the surface and in the bulk have been calculated. The trends are discussed in relation to the behavior of the surface energy and the work function across the series.
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| 2. |
- Magnuson, Martin, et al.
(författare)
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Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory
- 2008
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 78:035117
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Tidskriftsartikel (refereegranskat)abstract
- Theanisotropy of the electronic structure of ternary nanolaminate V2GeC isinvestigated by bulk-sensitive soft x-ray emission spectroscopy. The measured polarization-dependentemission spectra of V L2,3, C K, Ge M1, and Ge M2,3 in V2GeCare compared with those from monocarbide VC and pure Ge.The experimental emission spectra are interpreted with calculated spectra usingab initio density-functional theory including dipole transition matrix elements. Differenttypes of covalent chemical bond regions are revealed: V 3d-C 2p bondingat −3.8 eV, Ge 4p-C 2p bonding at −6 eV, and Ge 4p-C 2s interaction mediatedvia the V 3d orbitals at −11 eV below the Fermi level.We find that the anisotropic effects are high for the4p valence states and the shallow 3d core levels ofGe, while relatively small anisotropy is detected for the V 3dstates. The macroscopic properties of the V2GeC nanolaminate result fromthe chemical bonds with the anisotropic pattern as shown inthis work.
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| 3. |
- Wilhelmsson, Ola, et al.
(författare)
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Intrusion-type deformation in epitaxial Ti3SiC2/TiC0.67 nanolaminates
- 2007
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 91:12, s. 123124-
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Tidskriftsartikel (refereegranskat)abstract
- We investigate the deformation of epitaxial Ti3SiC2(0001)/TiCx(111) (x~0.67) nanolaminates deposited by magnetron sputtering. Nanoindentation and transmission electron microscopy show that the Ti3SiC2 layers deform via basal plane slip and intrusion into the TiC layers, suppressing kink-band and pile-up deformation behaviors analogous with monolithic Ti3SiC2. This remarkable response to indentation is due to persistent slip in the TiC layers and prevention of gross slip throughout the nanolaminate by the interleaving Ti3SiC2 layers. Hardness and Young's modulus were measured as ~15 and ~240 GPa, respectively.
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| 4. |
- Dahlqvist, Martin, et al.
(författare)
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Influence of boron vacancies on phase stability, bonding and structure of MB2 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) with AlB2 type structure
- 2015
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 27:43
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Tidskriftsartikel (refereegranskat)abstract
- Transition metal diborides in hexagonal AlB2 type structure typically form stable MB2 phases for group IV elements (M = Ti, Zr, Hf). For group V (M = V, Nb, Ta) and group VI (M = Cr, Mo, W) the stability is reduced and an alternative hexagonal rhombohedral MB2 structure becomes more stable. In this work we investigate the effect of vacancies on the B-site in hexagonal MB2 and its influence on the phase stability and the structure for TiB2, ZrB2, HfB2, VB2, NbB2, TaB2, CrB2, MoB2, and WB2 using first-principles calculations. Selected phases are also analyzed with respect to electronic and bonding properties. We identify trends showing that MB2 with M from group V and IV are stabilized when introducing B-vacancies, consistent with a decrease in the number of states at the Fermi level and by strengthening of the B-M interaction. The stabilization upon vacancy formation also increases when going from M in period 4 to period 6. For TiB2, ZrB2, and HfB2, introduction of B-vacancies have a destabilizing effect due to occupation of B-B antibonding orbitals close to the Fermi level and an increase in states at the Fermi level.
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| 5. |
- Magnuson, Martin, et al.
(författare)
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Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first-principles theory
- 2006
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:20
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Tidskriftsartikel (refereegranskat)abstract
- Theelectronic structure in the new transition-metal carbide Ti4SiC3 has beeninvestigated by bulk-sensitive soft x-ray emission spectroscopy and compared tothe well-studied Ti3SiC2 and TiC systems. The measured high-resolution TiL, C K, and Si L x-ray emission spectra arediscussed with ab initio calculations based on density-functional theory includingcore-to-valence dipole matrix elements. The detailed investigations of the Ti-Cand Ti-Si chemical bonds provide increased understanding of the physicalproperties of these nanolaminates. A strongly modified spectral shape isdetected for the intercalated Si monolayers due to Si 3phybridization with the Ti 3d orbitals. As a result ofrelaxation of the crystal structure and the charge-transfer from Ti(and Si) to C, the strength of the Ti-C covalentbond is increased. The differences between the electronic and crystalstructures of Ti4SiC3 and Ti3SiC2 are discussed in relation tothe number of Si layers per Ti layer in thetwo systems and the corresponding change of materials properties.
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| 6. |
- Nedfors, Nils, et al.
(författare)
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Reactive sputtering of NbCx-based nanocomposite coatings : an up-scaling study
- 2014
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Ingår i: Surface & Coatings Technology. - : Elsevier BV. - 0257-8972 .- 1879-3347. ; 253, s. 100-108
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Tidskriftsartikel (refereegranskat)abstract
- Nanocomposite Nb-C coatings, with a C/Nb ratio of 0.93 - 1.59, have been deposited by reactive sputtering in a commercial sputtering system at deposition rates of up to 200 nm/min. The coatings are compared to non-reactively sputtered Nb-C in lab-scale equipment at deposition rates two orders of magnitude lower. X-ray diffraction, X-ray photoelectron spectroscopy, and electron microscopy are used to conclude that all coatings consist of nanocrystalline NbCx grains (nc-NbCx) embedded in a matrix of amorphous C (a-C). The coating performance was evaluated in terms of their mechanical, tribological, and electrical properties. The chemical stability of the coatings was evaluated by exposure to a flowing mixture of corrosive gases. It is found that the coatings have comparable microstructure and performance to the coatings deposited by non-reactive sputtering. The high deposition rate and presence of different C-radicals on the coating surface during film growth for the reactively sputtered coatings is believed to result in a smaller NbCx grain size compared to the non-reactively sputtered coatings (reactive process: 10 – 3 nm, non-reactive process: ~75 – 3 nm). This difference results in a thinner a-C matrix of about 0.2 nm, which is not varying with C content for the reactively sputtered coatings. The thinner a-C matrix is reflected in coating properties, with a higher conductivity and slightly higher hardness. The coating richest in C content (C/Nb ratio 1.59) shows the lowest friction (0.23), wear rate (0.17x10-6 mm3/mN), and contact resistance before (11 mΩ at 10 N) and after (30 mΩ at 10 N) the chemical stability test. These results imply that nc-NbCx/a-C coatings of this composition are a good candidate for electrical contact applications, and that up-scaling of the process is achievable.
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| 7. |
- Emmerlich, Jens, et al.
(författare)
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Thermal stability of Ti3SiC2 thin films
- 2007
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Ingår i: Acta Materialia. - : Elsevier BV. - 1359-6454 .- 1873-2453. ; 55:4, s. 1479-1488
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Tidskriftsartikel (refereegranskat)abstract
- The thermal stability of Ti3SiC2(0 0 0 1) thin films is studied by in situ X-ray diffraction analysis during vacuum furnace annealing in combination with X-ray photoelectron spectroscopy, transmission electron microscopy and scanning transmission electron microscopy with energy dispersive X-ray analysis. The films are found to be stable during annealing at temperatures up to 1000 °C for 25 h. Annealing at 1100–1200 °C results in the rapid decomposition of Ti3SiC2 by Si out-diffusion along the basal planes via domain boundaries to the free surface with subsequent evaporation. As a consequence, the material shrinks by the relaxation of the Ti3C2 slabs and, it is proposed, by an in-diffusion of O into the empty Si-mirror planes. The phase transformation process is followed by the detwinning of the as-relaxed Ti3C2 slabs into (1 1 1)-oriented TiC0.67 layers, which begin recrystallizing at 1300 °C. Ab initio calculations are provided supporting the presented decomposition mechanisms.
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| 8. |
- Magnuson, Martin, et al.
(författare)
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Electronic structure and chemical bonding in Ti2AlC investigated by soft x-ray emission spectroscopy
- 2006
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:195108
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Tidskriftsartikel (refereegranskat)abstract
- Theelectronic structure of the nanolaminated transition metal carbide Ti2AlC hasbeen investigated by bulk-sensitive soft x-ray emission spectroscopy. The measuredTi L, C K, and Al L emission spectra arecompared with calculated spectra using ab initio density-functional theory includingdipole matrix elements. The detailed investigation of the electronic structureand chemical bonding provides increased understanding of the physical propertiesof this type of nanolaminates. Three different types of bondregions are identified: The relatively weak Ti 3d–Al 3p bond1 eV below the Fermi level and the Ti 3d–C 2pand Ti 3d–C 2s bonds which are stronger and deeperin energy are observed around 2.5 and 10 eV below theFermi level, respectively. A strongly modified spectral shape of the3s final states in comparison to pure Al is detectedfor the intercalated Al monolayers indirectly reflecting the Ti 3d–Al3p hybridization. The differences between the electronic and crystal structuresof Ti2AlC, Ti3AlC2, and TiC are discussed in relation tothe number of Al layers per Ti layer in thetwo former systems and the corresponding change of the unusualmaterials properties.
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| 9. |
- Sarius, N. G., et al.
(författare)
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Contact Resistance of Ti-Si-C-Ag and Ti-Si-C-Ag-Pd Nanocomposite Coatings
- 2012
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Ingår i: Journal of Electronic Materials. - : Springer Science and Business Media LLC. - 0361-5235 .- 1543-186X. ; 41:3, s. 560-567
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Tidskriftsartikel (refereegranskat)abstract
- Ti-Si-C-Ag-Pd and Ti-Si-C-Ag nanocomposite coatings were deposited by direct-current magnetron sputtering on Cu substrates with an electroplated Ni layer. Analytical electron microscopy, x-ray diffraction, and x-ray photoelectron spectroscopy show that the nanocomposites consist of TiC, Ag:Pd, and amorphous SiC. The contact resistance of these coatings against a spherical Au-Co surface was measured for applied contact forces up to 5 N. Ti-Si-C-Ag-Pd coatings with Ag:Pd top coating had similar to 10 times lower contact resistance at contact forces below 1 N (similar to 10 m Omega at similar to 0.1 N), and 2 to 3 times lower for contact forces around 5 N (< 1 m Omega at 5 N), compared with the Ti-Si-C-Ag coating.
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| 10. |
- Magnuson, Martin, et al.
(författare)
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Electronic structure and chemical bonding of nanocrystalline-TiC/amorphous-C nanocomposites
- 2009
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 80:235108
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated bysoft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of thenanocomposites are compared to those of Ti metal and amorphous C. The corresponding intensities of theelectronic states for the valence and conduction bands in the nanocomposites are shown to strongly depend onthe TiC carbide grain size. An increased charge transfer between the Ti 3d-eg states and the C 2p states hasbeen identified as the grain size decreases, causing an increased ionicity of the TiC nanocrystallites. It issuggested that the charge transfer occurs at the interface between the nanocrystalline-TiC and the amorphous-Cmatrix and represents an interface bonding which may be essential for the understanding of the properties ofnc-TiC/amorphous C and similar nanocomposites.
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