Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures

Fu, Heng Zhi; Li, Dehua; Peng, Feng; Gao, Tao; Cheng, Xinlu

doi:10.1016/j.commatsci.2008.05.026

Cited by 337 publications

(115 citation statements)

References 35 publications

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“…The elastic anisotropy is given by the percentage of anisotropy in the compression (A B ) and shear (A G ). For crystals, these values can range from zero (isotropic) to 100% representing the maximum anisotropy [50,54,55]. The SbTeI among these compounds has high shear and bulk anisotropies (see Table 3).…”

Section: Resultsmentioning

confidence: 99%

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

et al. 2017

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Section: Resultsmentioning

confidence: 99%

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

et al. 2017

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“…Therefore, the ionic contribution to inter atomic bonding for these compounds is dominant. The υ=0.25 and 0.5 are the lower and upper limits, respectively, for central force solids [62]. For Bi 2 S 3 and Bi 2 Se 3 , the values of υ are close to 0.25, indicating that interatomic forces are weightless central forces.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…From Table 5, it can be seen that Bi 2 S 3 and Bi 2 Se 3 exhibit larger anisotropy in the {100} and {010} shear planes. For polycrystalline, we also calculate the percentage of anisotropy defined as [61,62,64] …”

Section: Elastic Propertiesmentioning

confidence: 99%

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

et al. 2014

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The structural, mechanical, electronic, and optical properties of orthorhombic Bi 2 S 3 and Bi 2 Se 3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. The elastic constants are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factor, and Debye temperature of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Furthermore, the band structures and optical properties such as real and imaginary parts of dielectric functions, energy-loss function, the effective number of valance electrons, and the effective optical dielectric constant have been computed. We also calculated some nonlinearities for Bi 2 S 3 and Bi 2 Se 3 (tensors of elasto-optical coefficients) under pressure.

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“…Therefore, the ionic contribution to inter atomic bonding for these compounds is dominant. The υ=0.25 and 0.5 are the lower and upper limits, respectively, for central force solids [30]. For SnS and GeS, the values of υ are close to 0.25, indicating that interatomic forces are central forces.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…From Table 4, it can be seen that SnS and GeS exhibit larger anisotropy in the {100} and {010} planes and these compounds exhibit almost isotropic properties for the {001} plane according to other planes. Another way of measuring the elastic anisotropy is given by the percentage of anisotropy in the compression and shear [29,30,32].…”

Section: Elastic Propertiesmentioning

confidence: 99%

Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

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Palaz

et al. 2015

Phys. Status Solidi C

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We have performed a first principles study of the structural, elastic and electronic properties of orthorhombic SnS and GeS compounds using the density functional theory within the local density approximation. The second‐order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, Debye temperature, and hardness have also been estimated in the present work. All of the calculated modulus and Poisson's ratio for SnS were less than the same parameters for GeS. Our calculations have discovered the large anisotropy of elastic parameters in the (100) and (010)‐planes for both compounds. The band structures of orthorhombic SnS and GeS have been calculated along high symmetry directions in the first Brillouin zone (BZ). The calculation results for the band gap of Sn(Ge)S gave Eg = 0.256 eV (0.852 eV) and has an indirect character for an interband transition. The real and imaginary parts of dielectric functions and (by using these results) the optical constant such as energy‐loss function, the effective number of valance electrons and the effective optical dielectric constant were calculated. All of the principal features and singularities of the dielectric functions for both compounds were found in the energy region between 2 eV and 20 eV. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures

Cited by 337 publications

References 35 publications

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

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Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures

Cited by 337 publications

References 35 publications

Optical, electronic, and elastic properties of some A5B6C7ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Optical, electronic, and elastic properties of some A5B6C7ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

Mechanical, electronic, and optical properties of the A4B6 layered ferroelectrics: ab initio calculation

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Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation