FP-APW+lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects

Bouhemadou, A.; Khenata, R.; Kharoubi, M.; Seddik, T.; Reshak, A.H.; Al‐Douri, Y.

doi:10.1016/j.commatsci.2008.11.013

Cited by 147 publications

(58 citation statements)

References 74 publications

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“…In some times, the semiconductor compounds are studied as aggregate polycrystalline materials, so the mean values of different quantities are usually used. The isotropic shear modulus G is an average of two limits, named the Voigt modulus G V , and the Reuss modulus G R , it is expressed as [5]:…”

Section: Theoretical Results and Discussionmentioning

confidence: 99%

“…In recent years many researches [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] have been carried out on phase transition, structural parameters, and other physical properties of these materials.…”

Section: Introductionmentioning

confidence: 99%

“…To investigate elastic properties, sound velocity and the Debye temperatures in zinc-blende III-P (BP, AlP, GaP and InP) compounds under pressure effect, Bouhemadou et al [5] have used the full-potential augmented plane wave plus local orbitals (FP-APW + lo) method. They have found a linear dependence of the bulk modulus and elastic constants versus applied pressure.…”

Section: Introductionmentioning

confidence: 99%

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Mechanical Behavior of Aluminum Phosphide under Pressure

Daoud

2018

Acta Phys. Pol. A

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With the help of structural parameters and elastic constants obtained previously in our work (S. Daoud, N. Boiud, N. Lebga, J. Optoelectron. Adv. Mater. 16, 207 (2014)), different empirical formulae were successfully used to investigate: equation of state, the isotropic shear modulus, the Young modulus, the Cauchy ratio, the Born ratio, the Poisson ratio, the Pugh ratio, the Kleinman parameter, and the converse piezoelectric coefficient of the aggregate AlP material with cubic zinc-blende structure under pressure up to experimental pressure of phase transition (9.5 GPa). In addition, the Debye temperature at equilibrium volume was predicted, the result obtained is in excellent agreement compared to the experimental ones, the deviation is less than 1.4%.

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Section: Theoretical Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Mechanical Behavior of Aluminum Phosphide under Pressure

Daoud

2018

Acta Phys. Pol. A

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“…The nature of elastic constants in solids holds a great importance to elucidate the microscopic nature interatomic bonding, equations of state, and vibrational density of states. The above can be understood in terms of Kleinman parameter n which describes the relative positions of the cation and anion sub lattices under volume-conserving strain distortions for which positions are not fixed by symmetry [54,55]. We have explored its applicability to ceramics SiC by using [56] …”

Section: Resultsmentioning

confidence: 99%

High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

et al. 2016

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Pressure-and temperature-dependent mechanical, elastic, and thermodynamical properties of rock salt to CsCl structures in semiconducting SrX (X = O, S, Se, and Te) chalcogenides are presented based on model interatomic interaction potential with emphasis on charge transfer interactions, covalency effect, and zero point energy effects apart from long-range Coulomb, short-range overlap repulsion extended and van der Waals interactions. The developed potential with non-central forces validates the Cauchy discrepancy among elastic constants. The volume collapse (V P /V 0 ) in terms of compressions in SrX at higher pressure indicates the mechanical stiffening of lattice. The expansion of SrX lattice is inferred from steep increase in V T /V 0 and is attributed to thermal softening of SrX lattice. We also present the results for the temperaturedependent behaviors of hardness, heat capacity, and thermal expansion coefficient. From the Pugh's ratio (/ = B T /G H ), the Poisson's ratio (m) and the Cauchy's pressure (C 12 -C 44 ), we classify SrO as ductile but SrS, SrSe, and SrTe are brittle material. To our knowledge these are the first quantitative theoretical prediction of the pressure and temperature dependence of mechanical stiffening, thermally softening, and brittle nature of SrX (X = O, S, Se, and Te) and still await experimental confirmations.

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“…The elastic constants are emphasized in solids because they are closely intimated to various fundamental solid state phenomena such as interatomic bonding, equations of state, and phonon spectra. As suggested by Bouhemadou and researchers [58,59], the above is applicable for SiC as well, and we have attempted to understand the Kleinman parameter  which describes the relative positions of the cation and anion sub lattices under volume-conserving strain distortions for which positions are not fixed by symmetry. We use 11 12 11 12 8 /(7 2 )…”

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confidence: 95%

Mechanically induced stiffening, thermally driven softening, and brittle nature of SiC

et al. 2016

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An effective interionic potential calculation with long range Coulomb, charge transfer interaction, covalency effect, short range overlap repulsion extended, van der Waals interaction, and zero point energy effect is implemented to investigate the pressure dependent structural phase transition (ZnS-type (B3) to NaCl-type (B1) structure), and mechanical, elastic, and thermodynamic properties of silicon carbide (SiC). Both charge transfer interaction and covalency effect are important in revealing the pressure induced structural stability, Cauchy discrepancy, anisotropy factor, melting temperature, shear modulus, Young's modulus, and Grüneisen parameter. We also present the results for the temperature dependent behaviors of normalized volume, hardness, heat capacity, and thermal expansion coefficient. SiC is mechanically stiffened and thermally softened as inferred from pressure (temperature) dependent elastic constant's behavior. The Pugh's ratio, the Poisson's ratio , and the Cauchy's pressure C 12 -C 44 for SiC ceramic confirm its brittle nature.

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FP-APW+lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects

Cited by 147 publications

References 74 publications

Mechanical Behavior of Aluminum Phosphide under Pressure

Mechanical Behavior of Aluminum Phosphide under Pressure

High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides

Mechanically induced stiffening, thermally driven softening, and brittle nature of SiC

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