Finite temperature thermophysical properties of MgCu intermetallic compound from quasi-harmonic Debye model

Daoud, Salah; Bioud, Nadhira; Saini, Pawan

doi:10.1016/j.jma.2019.01.006

Cited by 17 publications

(10 citation statements)

References 29 publications

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“…The second order polynomial fits of the acoustic wave speeds against pressure p for CaO are expressed as follows: vl = 8.19 + 0.70 p − 4.69 × 10 −4 p 2 , vt = 4.94 + 0.02 p − 4.04 × 10 −4 p 2 , and vm = 5.47 + 0.03 p − 4.59 × 10 −4 p 2 , where vl, vt, and vm are expressed in km/s, while p is expressed in GPa. The Debye temperature of material is an essential parameter in solid state physic [35][36][37], it is related to many other physical properties, such as the specific heat, the elastic constants, the melting temperature, thermal expansion and thermal conductivity [38][39][40][41][42][43][44]. It gives the knowledge about structural stability, density of solid, and strength of bonds between its constituent's atoms [45].…”

Section: Theory Results and Discussionmentioning

confidence: 99%

“…It gives the knowledge about structural stability, density of solid, and strength of bonds between its constituent's atoms [45]. There are different expressions usually used to calculate the Debye temperature θD of crystal from the mean acoustic wave speed vm [43][44][45][46], one of those formulas is expressed as follow [46]:…”

Section: Theory Results and Discussionmentioning

confidence: 99%

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Debye temperature of CaO under high pressure up to 65.2 GPa

Bioud

2023

IJAC

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In the present work we used the experimental relative volume unit cell and the elastic stiffness constants measured by Speziale et al. (Journal of Geophysical Research, Vol. 111, (2006), pp. B02203 (12 pages)) using the Radial X-Ray Diffraction at high pressure from 5.6 up to 65.2 GPa to investigate the effect of high pressure on the bulk modulus, aggregate shear modulus, elastic wave velocities and Debye temperature of calcium oxide (CaO) ceramic material in cubic rock-salt (B1) phase. Our obtained values show that the bulk modulus increases monotonously with increasing pressure, while the aggregate shear modulus, the mean elastic wave velocity and the Debye temperature of CaO material varied non-linearly and non-monotonously with increasing pressure from 5.6 up to 65.2 GPa.

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Section: Theory Results and Discussionmentioning

confidence: 99%

Section: Theory Results and Discussionmentioning

confidence: 99%

Debye temperature of CaO under high pressure up to 65.2 GPa

Bioud

2023

IJAC

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“…Afterwards, the pressure effects on the crystal density ρ for CaS compound were studied. In a conventional unit cell of cubic zinc-blende (B3) and cubic rock-salt (B1) lattices, there are four molecules [12][13][14][15][16][17]; while these having cubic CsCl-type (B2) structure, there is only one molecule [18][19][20][21]. The pressure dependence of the crystal density ρ for CaS semiconducting compound was offered in Fig.…”

Section: Theory Results and Discussionmentioning

confidence: 99%

Crystal density of CaS under pressure up to 40 GPa

Bioud

Mezouar

2022

IJAC

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Based on the experimental ground state parameters reported in the literature (Luo et al., Phys. Rev. B 50 (1994)16232-16237); in the present work we reproduce the variation in the volume with the pressure up to 40 GPa for calcium sulfide (CaS) compound, which criticized in cubic rock-salt structure. We used two different models of equation of state (EOS); the fist is the model of Vinet, while the second one is the EOS Murnaghanâ€™s model. We studied also the effect of the pressure on the crystal density. We established some analytical models relating the volume with the pressure, as well as the crystal density with the pressure.Finally, we predicted the melting point, the Debye temperature and the sound velocity of CaS material, which are 1202.2 K, 423.7 K, and 4049.5 m/s, respectively.Â Â Â

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“…Unfortunately, to the best of our knowledge, there are other theoretical data or experimental values to make confirmations. It is observed that the Grüneisen parameter decreases usually with increasing pressure, and increases with increasing temperature [40], [41], [42].…”

Section: Sound Wave Velocities Grüneisen Parameter and Debye Temperaturementioning

confidence: 99%

Elastic Constants of Tetragonal Cu₂ZnSnS₄ Semiconductor: AB-Initio Calculation

Boutahar

Benamrani

et al. 2022

Annals of West University of Timisoara - Physics

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In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4 (CZTS) quaternary semiconducting bulk material in Kesterite (KS) and Stannite (ST) phases. The Quantum Espresso code within the Ultra Soft pseudo potentials (USPP) and the local density approximation (LDA) approach were used in the calculation. Firstly,, studies are started with the prediction of the elastic stiffness constants Cij and the normal and shear anisotropy factors. Then some other mechanical moduli, especially the isotropic bulk modulus B, the shear modulus G, the Young modulus E, the Poisson’s ratio ν, and the Pugh’s criteria (G/B) are delivered. The analysis of the mechanical stability criteria at equilibrium shows that our elastic stiffness constants Cij of CZTS material obey all the stability conditions. Additionally, some other parameters of the CZTS semiconductor, especially: the Vickers hardness HV , the sound velocity, the Debye temperature θD and the melting temperature Tm were also calculated. The obtained values of the elastic constants Cij and other mechanical and thermal parameters agree well with experimental and other theoretical results of the literature. The Debye temperature θD of the KS phase was found at around 332.7 K, and that of the stannite phase was found equal to 329.1 K, respectively.

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Finite temperature thermophysical properties of MgCu intermetallic compound from quasi-harmonic Debye model

Cited by 17 publications

References 29 publications

Debye temperature of CaO under high pressure up to 65.2 GPa

Debye temperature of CaO under high pressure up to 65.2 GPa

Crystal density of CaS under pressure up to 40 GPa

Elastic Constants of Tetragonal Cu₂ZnSnS₄ Semiconductor: AB-Initio Calculation

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Finite temperature thermophysical properties of MgCu intermetallic compound from quasi-harmonic Debye model

Cited by 17 publications

References 29 publications

Debye temperature of CaO under high pressure up to 65.2 GPa

Debye temperature of CaO under high pressure up to 65.2 GPa

Crystal density of CaS under pressure up to 40 GPa

Elastic Constants of Tetragonal Cu2ZnSnS4 Semiconductor: AB-Initio Calculation

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Elastic Constants of Tetragonal Cu₂ZnSnS₄ Semiconductor: AB-Initio Calculation