The Temperature Factor Parameters of Some Transition Metal Carbides and Nitrides by Single Crystal X-Ray and Neutron Diffraction.

Christensen, A. Nørlund; Hämäläinen, Reijo; Turpeinen, Urho; Andresen, Arne F.; Smidsrød, Olav; Pontchour, Cha-On; Phavanantha, Pathana; Pramatus, Supanich; Cyvin, Bjørg N.; Cyvín, S. J.

doi:10.3891/acta.chem.scand.32a-0089

Cited by 87 publications

(25 citation statements)

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“…In Table 2, we list the calculated heat capacity at constant volume C V , heat capacity at constant pressure C P , Debye [29]. It is found that from Table 2, when the applied pressure increases from 0 to 16 Gpa, the heat capacity C V decreases by 4.41%, 1.20%, 0.54%, respectively, while the Debye temperature increases by 11.85%, 12.23%, 12.69% at temperatures of 300, 600 and 900 K. It is clear that, as the pressure increases, the heat capacity decreases more quickly at low temperature than at high temperature, but the Debye temperature is on the contrary trend.…”

Section: Resultsmentioning

confidence: 99%

Elastic and thermodynamic properties of TiC from first-principles calculations

Wang

Zhu

et al. 2011

Sci. China Phys. Mech. Astron.

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Using the pseudopotential plane-wave method, we investigate the elastic constants and thermodynamic properties of the rocksalt structure Titanium Carbide (TiC). The obtained lattice parameters, bulk modulus and elastic constants are in very good agreement with the available experimental data and other theoretical results. The thermodynamic properties of the cubic TiC are predicted by using the quasi-harmonic Debye model. The normalized volume V/V 0 , bulk modulus B, thermal expansion , heat capacity C V , Grüneisen parameter  and Debye temperature  dependence on the pressure and temperature are obtained successfully. At low temperature and low pressure, thermal expansion coefficient increases rapidly with temperature. At high temperature and high pressure, the increasing trend becomes tender. At low temperatures, C V is proportional to T 3 , and C V tends to the Dulong-Petit limit at higher temperatures. thermodynamic properties, elastic constants, TiC PACS: 65.40.-b, 62.20.Dc, 72.80.Ga

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Section: Resultsmentioning

confidence: 99%

Elastic and thermodynamic properties of TiC from first-principles calculations

Wang

Zhu

et al. 2011

Sci. China Phys. Mech. Astron.

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“…The Cr-rich carbides (M 3 C 2 and M 7 C 3 ) were assumed to be pure Cr carbides with a stoichiometric C content. Structures from the studies by Christensen et al [9] (TiC, Fm 3m), Rundqvist et al [10] (Cr 3 C 2 ; Pnma), Rouault et al [11] (Cr 7 C 3 ; Pnma) and Fayos [12] (graphite, P6 3 mc) were used as starting structures for the refinement. The following parameters were refined: specimen displacement, scale factor, preferred orientation (not for graphite), lattice parameters (for graphite only c axis), Caglioti parameters (for graphite only U), peak shape 1 (not for graphite) and Asymmetry (only for graphite).…”

Section: Xrd/rietveld Analysismentioning

confidence: 99%

“…Refined lattice parameters for MC were then recalculated to compositions by using the experimental value of the lattice parameter for pure TiC [9], and assuming the lattice parameter changes according to Vegard's law [13] with a slope given by density functional theory (DFT) calculations [14] of the lattice parameters for pure TiC and pure CrC (Fm 3m). Calculated lattice parameters of three disordered mixed carbides, (Ti 0:75 Cr 0:25 C, Ti 0:5 Cr 0:5 C and Ti 0:25 Cr 0:75 C) show that Vegard's law is a valid assumption in this case ( Fig.…”

Section: Xrd/rietveld Analysismentioning

confidence: 99%

Experimental study of carbides in the Ti–Cr–C system

et al. 2019

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The Ti-Cr-C system has been studied by producing samples within the MC-M 3 C 2 -M 7 C 3 (M = Ti, Cr) and MC-M 3 C 2 -graphite equilibria. The main purpose was to determine the solubility of Cr in MC; however, the solubility of Ti in M 3 C 2 and M 7 C 3 was also of interest, as well as the C content in MC. Heat treatments have been performed at 1673 and 1773 K for 300 h. Thereafter, the phase compositions have been measured with energy-dispersive X-ray spectroscopy (EDS) and wavelength-dispersive X-ray spectroscopy (WDS). X-ray diffraction (XRD), in combination with Rietveld refinement, has been used to determine the lattice parameter for MC. Density functional theory (DFT) calculations were performed to estimate the lattice parameter for MC as a function of composition, and the Rietveld refined lattice parameters for MC have then been recalculated to compositions in order to verify the EDS measurements. The results show that the EDS and XRD measurements give equal results. One conclusion is that, with the current conditions, 300 h is a sufficient heat treatment time in order to reach thermodynamic equilibrium. The other main conclusion is that the solubility of Cr in MC, in general, was overestimated by previous studies due to too short heat treatment times, but also that the solubility is very temperature dependent, especially for the MC-M 3 C 2 -graphite equilibrium. This clear temperature dependence was not taken into account in the existing thermodynamic description found in the literature.

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“…The literature provides information about Ti-Ag alloys/compounds, with hexagonal [34] and tetragonal [35] structure. As we can see from reference peaks, between 0.8 • and 1.2 • there are possible superpositions of Ag [36], Ti [37], Ti-C [38], Ti-Ag phases. The hexagonal phase of Ti-Ag is difficult to identify because peaks are identical with peaks from hexagonal Ti.…”

Section: Resultsmentioning

confidence: 99%

The Properties of Binary and Ternary Ti Based Coatings Produced by Thermionic Vacuum Arc (TVA) Technology

et al. 2018

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A series of the multicomponent thin films (binary: Ti-C; Ti-Ag and ternary: Ti-C-Ag; Ti-C-Al) were fabricated by Thermionic Vacuum Arc (TVA) technology in order to study the wear resistance and the anticorrosion properties. The effects of Ti amount on the microstructure, tribological and morphological properties were subsequently investigated. TVA is an original deposition method using a combination of anodic arc and electron gun systems for the growth of films. The samples were characterized using scanning electron microscope (SEM) and a transmission electron microscope (TEM) accompanied by selected area electron diffraction (SAED). Tribological properties were studied by a ball-on-disc tribometer in the dry regime and the wettability was assessed by measuring the contact angle with the See System apparatus. Wear Rate results indicate an improved sliding wear behavior for Ti-C-Ag: 1.31 × 10 −7 mm 3 /N m (F = 2 N) compared to Ti-C-Al coating wear rate: 4.24 × 10 −7 mm 3 /N m. On the other hand, by increasing the normal load to 3 N an increase to the wear rate was observed for Ti-C-Ag: 2.58 × 10 −5 mm 3 compared to 2.33 × 10 −6 mm 3 for Ti-C-Al coating.

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The Temperature Factor Parameters of Some Transition Metal Carbides and Nitrides by Single Crystal X-Ray and Neutron Diffraction.

Cited by 87 publications

References 0 publications

Elastic and thermodynamic properties of TiC from first-principles calculations

Elastic and thermodynamic properties of TiC from first-principles calculations

Experimental study of carbides in the Ti–Cr–C system

The Properties of Binary and Ternary Ti Based Coatings Produced by Thermionic Vacuum Arc (TVA) Technology

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