Anharmonism of lattice vibrations and of acoustic wave propagation velocity in quasi-isotropic solids

Сандитов, Д. С.; Машанов, А. А.; Сандитов, Б. Д.; Sangadiev, S. Sh.

doi:10.1134/s1063784211050288

Cited by 11 publications

(3 citation statements)

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“…Previous investigations [37], [38], [39] have shown that the acoustic Grüneisen parameter can be reliably calculated as: γ = 3(1+ ν)/[2(2-3ν)]. Our results of acoustic Grüneisen parameter were found equal to 1.97 for KS phase and 1.98 for ST phase, respectively.…”

Section: Sound Wave Velocities Grüneisen Parameter and Debye Temperaturesupporting

confidence: 65%

Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: 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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Section: Sound Wave Velocities Grüneisen Parameter and Debye Temperaturesupporting

confidence: 65%

Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation

Boutahar

Benamrani

et al. 2022

Annals of West University of Timisoara - Physics

View full text Add to dashboard Cite

show abstract

“…Approximate formulations to calculate the Grüneisen parameter , include the thermodynamic determined from thermal expansion coefficient, bulk modulus, molar volume and specific volumetric heat capacity [46], mode-specific calculated from the volume dependence of phonon frequency [46], and acoustic obtained from the longitudinal and transversal sound velocities [47][48][49]. In this study, we calculated the acoustic to depict anharmonic scattering among acoustic phonons.…”

Section: Temperature-dependent Thermal Conductivitymentioning

confidence: 99%

“…The acoustic is rooted in the original definition of the Grüneisen parameter, = −∂lnω/∂lnV, and formulized by equalizing the vibration energy of acoustic phonon to the energy of elastic wave propagation in a continuum approximation of polycrystals. Based on this approximation, the anharmonicity parameter was directly related to the pressure of thermal motion of phonon collection, which could be further expressed in terms of bulk modulus, density and velocity of elastic wave propagation [49]. Previous investigations have shown that acoustic Grüneisen parameter can be reliably calculated as follows [47][48][49]:…”

Section: Temperature-dependent Thermal Conductivitymentioning

confidence: 99%