Comment on "Ab Initio Study of the Structural, Elastic, Electronic and Optical Properties of Cu3N" [Materials Research. 2014;17(2):303-310]

Daoud, Salah

doi:10.1590/1980-5373-mr-2015-0602

Cited by 9 publications

(4 citation statements)

References 1 publication

(6 reference statements)

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“…For more details on the relationships between the elastic constants Cij, the bulk modulus B and the shear modulus G of the aggregate materials, please see for example the Refs [33,34]. The mass density ρ can be calculated as follows: ρ = ZM/NAV [35][36][37], where Z is the number of molecules per unit cell (in a conventional unit cell of cubic rock-salt lattice, there are four molecules [38]), NA is the Avogadro number, M is the molecular weight, and V is the unit cell volume. Our values of ρ, vl, vt, vmand θD for cubic rock-salt CaO compound are found to be 3.344 g/cm 3 , 8090.4 m/s, 4899.1 m/s, 5414.7 m/s, and 670.1 K, respectively.…”

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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“…Several works calculate the Debye temperature θD of solids from the elastic constants [8,[19][20][21][22]. Usually, θD decreases with increasing temperature and increases with increasing pressure [8].…”

Section: Crystal Densitymentioning

confidence: 99%

Some Physical Parameters of Calcium Chalcogenides at High Pressures: Semi-Empirical Approach

Okba¹,

Mezouar²

2022

J. Nano- Electron. Phys.

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Based on the experimental equations of state (EOS) of the parameters reported in the literature, in the present work, we reproduced the variation in the unit cell volume up to phase transition pressure for calcium-based chalcogenide CaX (X  S, Se, Te) semiconductor materials. We also studied the high-pressure effect on the crystal density, isothermal bulk modulus, the first order pressure derivative of the isothermal bulk modulus, and the Grüneisen parameter for CaX (X  S, Se, Te) binary compounds. It was found that, as the pressure increases, both the crystal density and the isothermal bulk modulus increase, while the first order pressure derivative of the bulk modulus and the Grüneisen parameter decrease gradually for all materials of interest. Similar behaviors of all these parameters against pressure were observed for several materials in the literature.

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“…, and na is the atom concentration. For more details on the calculation of the longitudinal vl, transverse vt and mean vm acoustic wave speeds of the aggregate polycrystalline solids, plrase see for example the Refrences [19][20][21][22]. Using the lattice parameters and the elastic constants of Abraham et al [1], the values of the ρ, vl, vt, vm, and θD for YX3 (X = In, Sn, Tl, and Pb) materials are presented in Table 1.…”

Section: Theory Results and Discussionmentioning

confidence: 99%

Elastic wave speeds, Debye temperature and microhardness of YX3 (X = In, Sn, Tl and Pb) intermetallic compounds

Mezouar,

Logzit,

Benmakhlouf

2024

IJAC

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In the present work, we reviewed and report on the theoretical prediction of the longitudinal, transverse and average elastic wave veloci-ties, and the Debye temperature for some nonmagnetic YX3 (X = In, Sn, Tl, and Pb) intermetallic compounds with stable cubic AuCu3-type structure. The lattice parameters and the elastic constants used here are taken from the work of Abraham et al [1] using the general-ized gradient approximation (PBE-GGA). Our results are analyzed and compared with the available theoretical and experimental data, and in general a good agreement is found. The deviation between our value (224.4 K) of the Debye temperature θD for YSn3 material and the experimental one (210 K) is around 6.62%, while the deviation between our result (1401 m/s) of the transverse elastic wave velocity for YTl3 intermetallic material and the calculated one (1470 m/s) is about 4.93%. In addition the Young’s Modulus and Poisson’s Ratio of YX3 intermetallic compounds for the crystallographic planes (100), (110) and (111) are predicted.

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Comment on "Ab Initio Study of the Structural, Elastic, Electronic and Optical Properties of Cu3N" [Materials Research. 2014;17(2):303-310]

Cited by 9 publications

References 1 publication

Bulk modulus of CaO under high pressure up to 65 GPa

Bulk modulus of CaO under high pressure up to 65 GPa

Some Physical Parameters of Calcium Chalcogenides at High Pressures: Semi-Empirical Approach

Elastic wave speeds, Debye temperature and microhardness of YX3 (X = In, Sn, Tl and Pb) intermetallic compounds

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