Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles

Yang, Ruike; Zhu, Chuanshuai; Wei, Qun; Du, Zheng

doi:10.1016/j.jpcs.2016.05.012

Cited by 67 publications

(44 citation statements)

References 42 publications

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“…These findings reveal that the RL (point 1) was in Ti 3 N 2 composition while the dendritically occurred phases in Ti foil side (point 2) were in Ti 2 N composition. This phase (Ti 2 N) was also observed in previous studies; however, there was no data in terms of the morphology of the phase [29][30][31] exception of Lenguaer's report [19], which expressed that Ti 2 N phase was clearly formed by an acicular form. Furthermore, the chemical composition of 3 point (marked with white color) in at% was calculated as 60Ti-30Si-15N (Figs.…”

Section: Resultssupporting

confidence: 58%

“…Si + Ti = Ti x Si y (2) Si 3 N 4 + Ti = Ti x Si y N z (3) According to Refs. [18,29,[31][32][33], even though Ti 2 N and Ti 5 Si 3 N phases were reported by a number of researchers, the thermodynamics of these phases were not well-documented. Nevertheless, Ma et al [21] and Sambasivan and Petuskey [23] reported Gibbs free energies of Ti-Si-N.…”

Section: Discussionmentioning

confidence: 99%

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Unveiling the reaction products in heat treated Si3N4-Ti joined ceramics by transmission electron microscopy

2019

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Joining is a crucial process for the production of complex-shaped advanced engineering materials. Deep understanding of ceramic-metal interfaces during joining or following heat-treatment steps is therefore of important concern in designing the new systems. Capacitor discharge joining (CDJ) method was firstly carried out to compose the ceramic-metal joint material by silicon nitride (Si 3 N 4 )-titanium (Ti) constituents. Afterwards, heat treatment was performed on the Si 3 N 4 −Ti joints in air atmosphere at 1000 ℃ temperature to reveal the interface reactions and phases. Reaction layer that occurred between the Si 3 N 4 and Ti interfaces and new phase formations were examined by transmission electron microscopy (TEM)-based various imaging and chemical analysis techniques. Electron transparent samples for TEM characterization were prepared by focused ion beam (FIB) milling and lifting method. Based on the detailed TEM results, Si and N diffusion arising from the Si 3 N 4 ceramic was observed towards Ti metal foil side and further interacted with Ti atoms. The upshot of current diffusion was that Ti 3 N 2 reaction layer with 50 nm thickness was formed at the interface while titanium silicon nitride (Ti 6 Si 3 N) matrix phase including dendritic-shaped Ti 2 N grains occurred in the Ti interlayer. It is believed that our TEM-based microscopy results not only provide the knowledge on ceramic-metal joint materials by CDJ method, but also contribute new insights on the development of various new joint systems.

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Section: Resultssupporting

confidence: 58%

Section: Discussionmentioning

confidence: 99%

Unveiling the reaction products in heat treated Si3N4-Ti joined ceramics by transmission electron microscopy

2019

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“…The bulk moduli B and the shear moduli G can be estimated via the Voigt-Reus-Hill approximation [30]. B V , B R , G V and G R can be expressed via the following equations [31], where the subscripts V and R are the Voight and Reuss schemes:…”

Section: Stability and Mechanical Propertiesmentioning

confidence: 99%

First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: XP (X = Al, Ga, or In) in the P6422 Phase

et al. 2020

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The structural, mechanical, electronic, and thermal properties, as well as the stability and elastic anisotropy, of XP (X = Al, Ga, or In) in the P6422 phase were studied via density functional theory (DFT) in this work. P6422-XP (X = Al, Ga, or In) are dynamically and thermodynamically stable via phonon spectra and enthalpy. At 0 GPa, P6422-XP (X = Al, Ga, or In) are more rigid than F 4 ¯ 3 m-XP (X = Al, Ga, or In), of which P6422-XP (X = Al or Ga) are brittle and P6422-InP is ductile. In the same plane (except for (001)-plane), P6422-AlP and P6422-InP exhibit the smallest and the largest anisotropy, respectively, and P6422-XP (X = Al, Ga, or In) is isotropic in the (001)-plane. In addition, Al, Ga, In, and P bonds bring different electrical properties: P6422-InP exhibits a direct band gap (0.42 eV) with potential application for an infrared detector, whereas P6422-XP (X = Al or Ga) exhibit indirect band gap (1.55 eV and 0.86 eV). At high temperature (approaching the melting point), the theoretical minimum thermal conductivities of P6422-XP (X = Al, Ga, or In) are AlP (1.338 W∙m−1∙K−1) > GaP (1.058 W∙m−1∙K−1) > InP (0.669 W∙m−1∙K−1), and are larger than those of F 4 ¯ 3 m-XP (X = Al, Ga, or In). Thus, P6422-XP (X = Al, Ga, or In) have high potential application at high temperature.

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“…Debye model is employed. The method is realized in the GIBBS code [38] that are usually used [34,39,40]. The detailed calculation procedure is shown in Ref.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Pressure effect on the mechanical, electronic and thermodynamic properties of Ba2Bi3: First-principle calculations

Cao

Gou

2017

Journal of Physics and Chemistry of Solids

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The newly discovered Ba 2 Bi 3 phase has attracted attentions in search of new superconductors, mainly because of the layered structure with two-dimensional superconducting Bi planes intercalated by Ba atoms. To clearly reveal what features the layered structure of the Ba 2 Bi 3 phase correlates with, especially under pressure, we have systematically investigated the structural, mechanical, electronic and thermodynamic properties under the equivalent hydrostatic pressures up to 14 GPa by means of first-principle calculations with the Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) approaches. The results indicate that the pressure effect on the crystal structure is performed as a compression of the unit-cell volume, mainly along the c-axis. Specifically for the mechanical related properties, the elastic constants and polycrystalline elastic moduli monotonically increase with the pressure. The calculated ductile factors show that the Ba 2 Bi 3 lies in between the brittle and ductile border line at 0 GPa and the pressure makes the ductility enhancement. Besides, the anisotropic properties of the Ba 2 Bi 3 under various pressures are discussed. The electronic energy band structure and density of states under pressure are analyzed. Moreover, the pressure and temperature dependence of the thermodynamic properties through the quasi-harmonic Debye model, together with the pressure dependence of the Debye temperature calculated from elastic constants has been obtained. The calculated results of the variation of the Debye temperature and total density of states at Fermi level show that the pressure can lead to the superconducting transition temperature (T c) of the Ba 2 Bi 3 decreasing.

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Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles

Cited by 67 publications

References 42 publications

Unveiling the reaction products in heat treated Si3N4-Ti joined ceramics by transmission electron microscopy

Unveiling the reaction products in heat treated Si3N4-Ti joined ceramics by transmission electron microscopy

First-Principles Study on Structural, Mechanical, Anisotropic, Electronic and Thermal Properties of III-Phosphides: XP (X = Al, Ga, or In) in the P6422 Phase

Pressure effect on the mechanical, electronic and thermodynamic properties of Ba2Bi3: First-principle calculations

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