Stability and elastic properties of Y–C binary compounds investigated by first principles calculations

Gao, Xu-Peng; Jiang, Yehua; Zhou, Rong; Feng, Jing

doi:10.1016/j.jallcom.2013.11.005

Cited by 179 publications

(52 citation statements)

References 27 publications

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“…Finally, the presently calculated bulk modulus value of 1.06 Mbar for YC 2 shows good agreement with its LDA value of 0.98 Mbar. 10 The electronic band structures and the total as well as partial eDOS for YC 2 and LaC 2 are illustrated in Figs. 2 and 3, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…7 were used as input data. First-principles calculations based on density functional theory (DFT) 10 are also used to investigate the stability, elastic constants, hardness, Debye temperature, and mechanical anisotropy properties of YC binary compounds. In this theoretical work, 10 the local density approximation (LDA) is used for the exchange correction energy.…”

mentioning

confidence: 99%

“…First-principles calculations based on density functional theory (DFT) 10 are also used to investigate the stability, elastic constants, hardness, Debye temperature, and mechanical anisotropy properties of YC binary compounds. In this theoretical work, 10 the local density approximation (LDA) is used for the exchange correction energy. Recently, Babizhetskyy and co-workers 11 have synthesized polycrystalline samples of superconducting LaC 2 and investigated these by x-ray and neutron powder diffraction techniques, magnetic susceptibility, and heat capacity measurements.…”

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confidence: 99%

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A comparative ab initio study of superconductivity in the body centered tetragonal YC2 and LaC2

Tütüncü

Srivastava

2015

Journal of Applied Physics

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Ab initio studies of the electronic band structure and phonon dispersion relations, using the planewave pseudopotential method and the density functional theory, have been made for the superconducting materials YC2 and LaC2. Differences in the phonon spectrum and density of states both in the acoustical and optical ranges between these materials are investigated and discussed. By integrating the Eliashberg spectral function α2F(ω), the average electron-phonon coupling parameter is found to be λ = 0.55 for YC2 and 0.54 for LaC2, indicating these to be weak-coupling BCS superconductors. It is established that about 60% of λ is contributed by acoustic phonons in both materials. Using a reasonable value of μ* = 0.13 for the effective Coulomb repulsion parameter, the superconducting critical temperature Tc is found to be 3.81 K for YC2 and 2.44 K for LaC2, in good agreement with values reported from experimental measurements.

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Section: Resultsmentioning

confidence: 99%

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confidence: 99%

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confidence: 99%

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A comparative ab initio study of superconductivity in the body centered tetragonal YC2 and LaC2

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Srivastava

2015

Journal of Applied Physics

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“…C 11 is the symbol of compressive resistance along x axis. In each compound, the calculated C 11 has the largest value, indicating the incompressible essence of the compound under the x direction uniaxial stress [38]. HfOs has the most incompressible ability owing to the largest C 11 (402.1 GPa).…”

Section: Elastic Propertiesmentioning

confidence: 99%

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

Xia

Wang

et al. 2017

Metals

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Abstract:The structural, electronic and elastic properties of B2 structure Hafnium compounds were investigated by means of first-principles calculations based on the density functional theory within generalized gradient approximation (GGA) and local density approximation (LDA) methods. Both GGA and LDA methods can make acceptable optimized lattice parameters in comparison with experimental parameters. Therefore, both GGA and LDA methods are used to predict the electronic and elastic properties of B2 HfX (X = Os, Ir and Pt) compounds. Initially, the calculated formation enthalpies have confirmed the order of thermodynamic stability as HfPt > HfIr > HfOs. Secondly, the electronic structures are analyzed to explain the bonding characters and stabilities in these compounds. Furthermore, the calculated elastic properties and elastic anisotropic behaviors are ordered and analyzed in these compounds. The calculated bulk moduli are in the reduced order of HfOs > HfIr > HfPt, which has exhibited the linear relationship with electron densities. Finally, the anisotropy of acoustic velocities, Debye temperatures and thermal conductivities are obtained and discussed.

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“…The elastic anisotropy of a tetragonal crystal can be measured by two shear anisotropy factors (Zener ratios) [43]:…”

Section: Elastic Anisotropymentioning

confidence: 99%

Anisotropic elastic properties of FexB (x = 1, 2, 3) under pressure. First-principles study

Gueddouh

Bentria

Bourourou³

et al. 2016

Materials Science-Poland

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Spin-polarization (SP) and pressure effects have been used to better clarify and understand anisotropic elastic properties of Fe-B intermetallic compounds using the first-principles calculation with generalized gradient approximation (GGA) within the plane-wave pseudopotential density functional theory. Elastic properties, including bulk, shear and Young's moduli as well as Poisson ratio were obtained by Voigt-Reuss-Hill approximation. All studied Fe-B compounds were mechanically stable. The brittle and ductile properties were discussed using bulk to shear moduli ratio (B/G) of the studied structures in the pressure range of 0 GPa to 90 GPa in order to predict the critical pressure of phase transition from ferromagnetic (FM) to nonmagnetic (NM) state. Mechanical anisotropy in both cases was discussed by calculating different anisotropic indexes and factors. We have plotted three-dimensional (3D) surfaces and planar contours of the bulk and Young's moduli of Fe x B (x = 1, 2, 3) compounds for some crystallographic planes, (1 0 0), (0 1 0) and (0 0 1), to reveal their elastic anisotropy. On the basis of anisotropic elastic properties the easy and hard axes of magnetization for the three studied compounds were predicted.

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Stability and elastic properties of Y–C binary compounds investigated by first principles calculations

Cited by 179 publications

References 27 publications

A comparative ab initio study of superconductivity in the body centered tetragonal YC2 and LaC2

A comparative ab initio study of superconductivity in the body centered tetragonal YC2 and LaC2

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

Anisotropic elastic properties of FexB (x = 1, 2, 3) under pressure. First-principles study

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