Ground state parameters, electronic properties and elastic constants of CaMg3: DFT study

Rekab-Djabri, Hamza; Salam, Manal M. Abdus; Daoud, Salah; Drief, M.; Guermit, Y.; Louhibi-Fasla, S.

doi:10.1016/j.jma.2020.06.007

Cited by 25 publications

(14 citation statements)

References 37 publications

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“…The Debye temperature θD is an important thermodynamical quantity describing various physical properties of solids that are related to lattice vibrations [6,8,26]. Debye temperature θD represents highest mode of vibration of the crystal, during phonon vibrations [27], it is usually calculated from the elastic constants Cij [28][29][30][31][32]. To estimate the Debye temperature θD of cubic rock-salt CaO compound, we use the experiential structural parameters and elastic constants measured at normal conditions [3].…”

Section: Theory Results and Discussionmentioning

confidence: 99%

Bulk modulus of CaO under high pressure up to 65 GPa

Daoud

Rekab-Djabri

2022

IJAC

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In the present study we used some equilibrium experimental data reported by Mammon et al. (Geophysical Research Letters, Vol. 8, No. 2, pp. 140-142) to investigate the effect of high pressure up to 65 GPa on the bulk modulus of calcium oxide (CaO) material. We used the Vinet’s equation of state (EOS) model. The fit of the bulk modulus as a function of pressure p obeys the 2nd order polynomial expression: B = 115.37 + 3.84 p - 7.25 x 10-3 p2 (where both B and p are expressed in GPa). Our results are analyzed and compared with other theoretical data of the literature. Similar behavior for the bulk modulus versus pressure was observed for some other materials with different crystallographic structures from the literature, which commonly increases with increasing pressure. We estimate also the Debye temperature θD of our material of interest using the experiential lattice parameter and elastic constants measured at normal conditions by Speziale et al. (Journal of Geophysical Research, Vol. 111, (2006), pp. B02203 (12 pages)). Our obtained value (670.1 K) is in good agreement with other data of the literature.

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Section: Theory Results and Discussionmentioning

confidence: 99%

Bulk modulus of CaO under high pressure up to 65 GPa

Daoud

Rekab-Djabri

2022

IJAC

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“…The crystal density ρ of material is related to the atomic arrangement and corresponding electron density map [6]. The crystal density ρ can be calculated as follows [29][30][31]:…”

Section: Hydrostatic Pressure Effectmentioning

confidence: 99%

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Bengasmia

Boutahar

et al. 2023

jpcr

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Ab-initio calculations were performed to investigate the ground state and hydrostatic pressure effecton the structural properties of GaSb semiconducting material. The projected augmented wavepseudopotentials (PAW) approach in the framework of the density functional theory (DFT) asimplemented in the Quantum Espresso code was used. The exchange-correlation functional wasdescribed with the generalized gradient approximation (GGA). Utilizing the energy - volume (E-V)data, our values of the equilibrium lattice constant, the bulk modulus, and the pressure derivative ofthe bulk modulus of GaSb semiconductor obtained from the Birch–Murnaghan equation of statewere found 6.220 Å, 44.84 GPa and 4.22, respectively. Our obtained data agree well with theavailable experimental values and other theoretical data of the literature. In addition, the meltingpoint, the lattice thermal expansion coefficient and the microhardness of our material of interestwere also calculated and compared with the available experimental data of the literature.

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“…The shear modulus was used to evaluate the resistance to deformation upon shear stress of the solid, while the Young modulus E was used to measure its stiffness [16]. In the aggregate material, the bulk modulus B and the shear modulus G are firstly estimated via the Vogit-Reuss-Hill (VRS) approach [17], then the Young modulus E is derived from B and G as follow E = [9BG/(3B+G)] Like as the elastic constants Cij and the bulk modulus B, both G and E increase also monotonically with increasing B-concentration x, as it can be seen in Fig. 2.…”

Section: Elastic Constants and Modulesmentioning

confidence: 99%

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

Mezouar

Bioud

Rekab-Djabri

et al. 2022

Annals of West University of Timisoara - Physics

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The present work aims to predict the elastic constants and other significant properties of ordered BxAl1-xSb (0 ≤ x ≤ 1) ternary semiconducting alloys. We report the initial results of the elastic stiffness constants, the bulk modulus, the aggregate shear modulus, the Cauchy ratio, the aggregate Young’s modulus, the Born ratio, the isotropy factor, the fracture toughness and the longitudinal, transverse and average sound velocities. The Debye temperature and the melting point were also predicted using two different empirical expressions. Except the Cauchy ratio, which decreases with enhancing boron content x, all other physical quantities of BxAl1-xSb alloys increase gradually and monotonically with increasing of boron concentration x in the range 0-1. Our obtained data for BSb and AlSb binary semiconducting compounds are discussed and analyzed in comparison with experimental and other theoretical values of the literature. Generally, our data for BSb and AlSb are in good agreement with other results reported previously in literature. Indeed, our obtained value (335.82 K) of the Debye temperature for AlSb compound overestimates the result (328.6 K) reported by Salehi et al. by around 2.03%, while that (1520 K) of the melting point for BSb overestimates the result (1500 K) reported recently by Bioud et al. by around 1.34%. Furthermore, to the best of our knowledge, no theoretical or experimental data were reported in the literature on the elastic constants and other properties for BxAl1-xSb alloys to compare with them.

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Ground state parameters, electronic properties and elastic constants of CaMg3: DFT study

Cited by 25 publications

References 37 publications

Bulk modulus of CaO under high pressure up to 65 GPa

Bulk modulus of CaO under high pressure up to 65 GPa

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

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Ground state parameters, electronic properties and elastic constants of CaMg3: DFT study

Cited by 25 publications

References 37 publications

Bulk modulus of CaO under high pressure up to 65 GPa

Bulk modulus of CaO under high pressure up to 65 GPa

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Theoretical Prediction of Mechanical Properties of BxAl1−xSb Ternary Semiconducting Alloys

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Product

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Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys