First-principles calculations of mechanical properties of TiC and TiN

Yang, Yintang; Lü, Hao; Yu, Chun; Chen, J.M.

doi:10.1016/j.jallcom.2009.06.023

Cited by 239 publications

(66 citation statements)

References 51 publications

(38 reference statements)

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“…The shear modulus G, bulk modulus B and the Young's modulus E can be obtained by G = (C11 − C12)/2, B = (C11 + 2C12)/3 and Equation (6), respectively [23,24].These constants and the modulus of TiN, were calculated by the first principles method at zero external pressure and the results are listed in Table 1. Comparison with other literature data of TiN crystalline (both calculation [25] and experimentation [26], also shown in Table 1) yielded good agreement and consistency in this study. …”

Section: The Elastic Properties Of the Interfacessupporting

confidence: 86%

The Electronic and Elastic Properties of Si Atom Doping in TiN: A First-Principles Calculation

et al. 2017

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Abstract:The elastic properties and electronic structure of interfaces in Ti-Si-N nanocomposite films were calculated using first principles based on density functional theory (DFT). The results showed that the mechanical moduli of the single-substitution interface (1Si-6N) were higher than those of the double-substitution interface and interstitial interface (1Si-4Ti4N). The single-substitution interface (1Si-6N) was revealed to be characterized as the more elastically isotropic structure in different directions, whereas the Young's moduli significantly varied in different directions in the interstitial interface (1Si-4Ti4N). The electronic structures of interfaces indicated that the structures were conductors with intersecting bands. Strongly delocalized d states of titanium and silicon ions were spread over a wide region of about 10-12 eV and were strongly hybridized with the nitrogen 2p states. The overall appearance of the calculated cross-sections of the electron density difference changed drastically.

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Section: The Elastic Properties Of the Interfacessupporting

confidence: 86%

The Electronic and Elastic Properties of Si Atom Doping in TiN: A First-Principles Calculation

et al. 2017

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“…We also found that the volume V decreases with the increase of the pressure P, and decreases with the increase of the temperature T. Figure 2 illustrates the relationships between the bulk a) ref. [11], b) ref. [2], c) ref.…”

Section: Resultsmentioning

confidence: 99%

“…Kim et al [2] employed modified embedded-atom method (MEAM) to investigate the fundamental physical properties-structural properties (enthalpy of formation, lattice parameter and dilute heat of solution), elastic properties (bulk modulus, elastic constants), thermal properties (thermal linear expansion, melting points) of TiC. Yang et al [11] and Jochym et al [12] investigated the elastic properties and phonon dispersion curves of TiC by using pseudopotential plane wave method, respectively.…”

Section: Introductionmentioning

confidence: 99%

“…Up to now, a few theoretical methods have been applied to the calculation of the elastic constants of TiC, such as the modified embedded-atom method (MEAM) [2], the firstprinciples plane wave in the scheme of generalized gradient approximation (GGA) [11] and local density approximation (LDA) [12], and the hybrid full-potential augmented plane-wave plus local orbitals method [14]. In this work, we focus on investigating the elastic constants and the thermodynamic properties of TiC by the plane-wave pseudo potential density function theory (DFT) method [15,16].…”

Section: Introductionmentioning

confidence: 99%

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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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“…Titanium carbide (TiC) draws considerable interest due to its unique properties: extremely high melting temperature and hardness, corrosion stability and electrical conductivity [1][2][3][4]. Titanium carbide is widely used as thin films in electronic devices [5], primary wall material in nuclear reactors [6], as tooling and aerospace materials [7].…”

Section: Introductionmentioning

confidence: 99%