Structural, elastic and thermodynamic properties under pressure and temperature effects of MgIn2S4 and CdIn2S4

Bouhemadou, A.; Haddadi, K.; Khenata, R.; Rached, D.; Bin‐Omran, S.

doi:10.1016/j.physb.2012.03.017

Cited by 17 publications

(24 citation statements)

References 35 publications

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“…If we take into account the symmetry of the crystal, the number of the elastic constants for the hcp Be 12 Ti system reduces to ve: C 11 , C 12 , C 13 , C 33 , and C 44 . Since the stress and strain tensors are symmetric, the elastic stiffness tensor has only 21 non-zero independent components.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…In such extreme conditions, the physical characteristics of all of the materials involved are very important. In recent years, many studies have been conducted on Be 12 Ti but they are almost all focused on properties such as microstructure, irradiation swelling, and tritium release 3-8 under irradiation at environmental pressure. The aim is to produce more neutrons through the (n, 2n) reaction between beryllium and neutrons.…”

Section: Introductionmentioning

confidence: 99%

“…The aim is to produce more neutrons through the (n, 2n) reaction between beryllium and neutrons. 10 Unfortunately, until now the effects of pressure on the structural, elastic and thermodynamic properties of Be 12 Ti alloys have not been reported. In recent years, many studies have been conducted on Be 12 Ti but they are almost all focused on properties such as microstructure, irradiation swelling, and tritium release 3-8 under irradiation at environmental pressure.…”

Section: Introductionmentioning

confidence: 99%

“…Of the beryllium alloys, Be 12 Ti is a promising neutron multiplier for the DEMO blanket since it has a high melting point, low activation, high oxidation resistance, and good compatibility with the structural material of the fusion reactor. [11][12][13][14][15][16][17][18] In this work, the rst principle calculations have been used to investigate structural properties, elastic properties and thermodynamic properties of Be 12 Ti under pressures ranging from 0 to 44 GPa to enhance our understanding of this material. It is well known that pressure is a key factor that inuences the properties of materials during the period of material use, and the deformation behavior of materials under pressure is very interesting.…”

Section: Introductionmentioning

confidence: 99%

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First-principles investigation of the structural and elastic properties of Be₁₂Ti under high pressure

et al. 2015

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The effects of pressure on the structural and elastic properties of Be 12 Ti were investigated by the generalized gradient approximation (GGA) with a Perdew-Burke-Ernzerhof (PBE) exchangecorrelation function using density-functional theory. The calculated lattice parameters at zero pressure and zero temperature are in good agreement with the available experimental data. The pressure dependence of the normalized parameters a/a 0 , c/c 0 , V/V 0 and elastic constants was investigated and it was found that the elastic constants of Be 12 Ti increase monotonically with increasing pressure. By the Born's elastic stability criteria, hexagonal (hcp) Be 12 Ti is mechanically unstable at pressures greater than 41 GPa. The elastic properties such as bulk modulus (B), shear modulus (G), Young's modulus (E) and Poisson's ratio (v) under pressures ranging up to 44 GPa were calculated using the Voigt-Reuss-Hill method. The brittleness and plasticity of the Be 12 Ti alloy were also determined. The Debye temperature and anisotropy under different pressures were also successfully estimated from the calculations.

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Section: Elastic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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First-principles investigation of the structural and elastic properties of Be₁₂Ti under high pressure

et al. 2015

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“…As well, calculating reasonable elastic and thermodynamic results for materials can substitute the impossible and expensive experiments and may provide deeper insights for the concerned materials [1][2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Elastic, Mechanical and Phonon Behavior of Wurtzite Cadmium Sulfide under Pressure

Güler

2017

Crystals

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Cadmium sulfide is one of the cutting-edge materials of current optoelectronic technology. Although many theoretical works are presented the for pressure-dependent elastic and related properties of the zinc blende crystal structure of cadmium sulfide, there is still some scarcity for the elastic, mechanical, and phonon behavior of the wurtzitic phase of this important material under pressure. In contrast to former theoretical works and methods used in literature, we report for the first time the application of a recent shell model-based interatomic potential via geometry optimization computations. Elastic constants, elastic wave velocities, bulk, Young, and shear moduli, as well as the phonon behavior of wurtzite cadmium sulfide (w-CdS) were investigated from ground state to pressures up to 5 GPa. Calculated results of these elastic parameters for the ground state of w-CdS are approximately the same as in earlier experiments and better than published theoretical data. Our results for w-CdS under pressure are also reasonable with previous calculations, and similar pressure trends were found for the mentioned quantities of w-CdS.

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Prediction of novel X ₂ ZnZ ₄ (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications

et al. 2021

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Spinel materials have excellent properties for advance applications. These properties are largely depending on their accurate structure and composition.Here, in this study, we have used density functional theory calculations to study a few new and less explored spinel materials (X 2 ZnZ 4 (X = Sc, Y; Z = S, Se)). Further, we have used modified Becke-Johnson exchange correlation potential for calculating the electronic and optical properties. All the spinel

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Structural, elastic and thermodynamic properties under pressure and temperature effects of MgIn2S4 and CdIn2S4

Cited by 17 publications

References 35 publications

First-principles investigation of the structural and elastic properties of Be₁₂Ti under high pressure

First-principles investigation of the structural and elastic properties of Be₁₂Ti under high pressure

Elastic, Mechanical and Phonon Behavior of Wurtzite Cadmium Sulfide under Pressure

Prediction of novel X ₂ ZnZ ₄ (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications

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Structural, elastic and thermodynamic properties under pressure and temperature effects of MgIn2S4 and CdIn2S4

Cited by 17 publications

References 35 publications

First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

Elastic, Mechanical and Phonon Behavior of Wurtzite Cadmium Sulfide under Pressure

Prediction of novel X 2 ZnZ 4 (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications

Contact Info

Product

Resources

About

First-principles investigation of the structural and elastic properties of Be₁₂Ti under high pressure

First-principles investigation of the structural and elastic properties of Be₁₂Ti under high pressure

Prediction of novel X ₂ ZnZ ₄ (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications