Experimental and theoretical study of the electronic structure of ion-beam-synthesized substoichiometric titanium carbides

Guemmaz, M.; Moraitis, George; Mosser, A.; Khan, M.A. Majeed; Parlebas, J.C.

doi:10.1016/s0368-2048(96)03077-0

Cited by 23 publications

(24 citation statements)

References 21 publications

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“…Several authors have demonstrated that stoichiometric Ti-C is formed together with an amorphous C phase (see, e.g., ref. [31,32]). Also, it can be argued that the presence of vacancies in the crystalline carbide would affect the lattice constant and explain the reduction in cell size.…”

Section: Discussionmentioning

confidence: 99%

Control of crystallinity in sputtered Cr–Ti–C films

Furlan

Hultman

et al. 2013

Acta Materialia

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The influence of Ti content on crystallinity and bonding of Cr-Ti-C thin films deposited by magnetron sputtering have been studied by X-ray diffraction, X-ray photoelectron spectroscopy, transmission electron microscopy, and Raman spectroscopy. Our results show that binary Cr-C films without Ti exhibit an amorphous structure with two non-crystalline components;amorphous CrC x and amorphous C (a-C). The addition of 10-20 at% Ti leads to a crystallization of the amorphous CrC x and the formation of a metastable cubic (Cr 1-x Ti x )Cy phase. The observation was explained based on the tendency for formation of crystalline carbide films among the 3d transition metals. The mechanical properties of the films determined by nanoindentation and microindentation were found to be strongly dependent on the film composition in terms of hardness, elasticity modulus, H/E ratio, and crack development.

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Section: Discussionmentioning

confidence: 99%

Control of crystallinity in sputtered Cr–Ti–C films

Furlan

Hultman

et al. 2013

Acta Materialia

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“…8 Several experimental and theoretical techniques have been used to investigate the bonding, electronic, and mechanical properties of bulk crystals, thin films, 33,34 surfaces, 29,30,[35][36][37][38][39] and interfaces [3][4][5][6][7]29,[40][41][42][43] of stoichiometric and substoichiometric Ti-C and Ti-N compounds. For example, x-ray photoemission, [9][10][11][12][13] high-resolution x-ray diffraction, 14 and electron energy-loss spectroscopy 16 were used to examine the effect of vacancy concentration on the electronic properties of TiC x and TiN x . On the theoretical side, the effect of structural optimization on the atomic environment around vacancies and the electronic structure of substoichiometric TiC x was investigated using a combined approach of pseudopotential plane wave and full-potential linear muffin-tin orbital methods.…”

Section: Introductionmentioning

confidence: 99%

Development of orthogonal tight-binding models for Ti-C and Ti-N systems

et al. 2011

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We develop p-d orthogonal tight-binding (OTB) models for the description of TiCx and TiNx compounds in the 1.0>x>0.5 composition range. For the parametrization of bond integrals we use a recently developed method allowing projection of the one-electron wave functions obtained within the density functional theory onto optimized atom-centered orbitals. The performance of the OTB models is investigated for a wide range of properties: binding energy of elements and compounds, density of states, formation energy of vacancy-ordered defects, elastic constants, and phonon dispersions. The models provide a good description of the ground state properties at 1:1 composition and show a fair transferability for various atomic environments in elemental and binary phases

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“…No peaks from these contaminants are observed. In order to further exclude contamination and assign the phase for the nanoparticle imaged by HRTEM, a table of lattice distances and corresponding Miller indices is created for Fe (a and c phases), 44,45 iron carbide (Fe 3 C), 46 Cr, 47 Ti (a and b phases), 48,49 titania (anatase, rutile, and brookite), 50 and titanium carbide (for approximately 0.2 x 1 of TiC x ), 51 which is available in the supplementary material, Sec. II (see Table S1, supplementary material).…”

Section: Resultsmentioning

confidence: 99%