First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

Hu, Wen‐Cheng; Liu, Yong; Li, Dejiang; Zeng, Xiaoqin; Xu, Cheng

doi:10.1016/j.commatsci.2013.10.029

Cited by 223 publications

(58 citation statements)

References 36 publications

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“…According to Pugh [54], a larger B/G value (B/ G [ 1.75) for a solid represents ductile, while a smaller B/ G value (B/G \ 1.75) usually means brittle. Moreover, Poisson's ratio v is consistent with B/G, which refers to ductile compounds usually with a large v (v [ 0.26) [55].…”

Section: Resultsmentioning

confidence: 99%

C2/m-carbon: structural, mechanical, and electronic properties

Ming

et al. 2015

J Mater Sci

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The structural, mechanical, and electronic properties of C2/m-carbon were studied utilizing the firstprinciples calculations. The calculated lattice parameters and elastic constants of diamond are in excellent agreement with the available experimental data, indicating our calculations for C2/m-carbon are valid and believable. The calculated elastic constants indicate that C2/m-carbon is mechanically stable according to the elastic stability criteria under pressure. Furthermore, the elastic anisotropy has been visualized in detail by plotting the directional dependence of Poisson's ratio, Young's modulus, and shear modulus, whereas the calculated values of Poisson's ratio and B/G present their brittle manner. B/G increases under increasing pressure with B/G = 1.75 at about 260.74 GPa and v increases observed with increasing pressure with v = 0.26 at about 261.35 GPa for C2/m-carbon, respectively. Our calculations predict that C2/m-carbon is an indirect semiconductor with wide band gap of 4.197 eV.

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Section: Resultsmentioning

confidence: 99%

C2/m-carbon: structural, mechanical, and electronic properties

Ming

et al. 2015

J Mater Sci

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“…For an isotropic material, the 3D directional dependence would exhibit a spherical shape, while the deviation degree from the spherical shape reflects the content of anisotropy. 45 From Fig sphere along the z axis. For the t-Si 3 N 4 , the 3D figure of Young's modulus is visible deviate in shape from the sphere along the x, y and z axis.…”

Section: Resultsmentioning

confidence: 99%

Elastic anisotropy and electronic properties of Si3N4 under pressures

et al. 2016

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First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. Anisotropy studies show that three Si3N4 phases exhibit a large anisotropy. Furthermore, using the HSE06 hybrid functional, the monoclinic, tetragonal and orthorhombic phases are found to be wide band-gap semiconductors. The pressure induced band gap direct-indirect transition is found for monoclinic Si3N4. The elastic modulus, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in three Si3N4 phases are also investigated in detail.

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“…The sound velocities are determined according to the symmetry of the crystal and propagation direction. For hexagonal crystals, the sound velocities for the propagation along [0 0 1] direction can be defined as [37]:…”

Section: Elastic Constants and Anisotropy Of Sound Velocitymentioning

confidence: 99%

First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

Cited by 223 publications

References 36 publications

C2/m-carbon: structural, mechanical, and electronic properties

C2/m-carbon: structural, mechanical, and electronic properties

Elastic anisotropy and electronic properties of Si3N4 under pressures

Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A=Ca, Sr and Ba) compounds from first principles calculations

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