Topic
Debye model
About: Debye model is a research topic. Over the lifetime, 7462 publications have been published within this topic receiving 133987 citations.
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TL;DR: In this article, the authors applied density functional theory (DFT) based first-principles methods to investigate the mechanical and bonding properties of the newly synthesized T2 phase superconductor Ta5GeB2 for the first time.
Abstract: In the present paper, density functional theory (DFT) based first-principles methods are applied to investigate the mechanical and bonding properties of the newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated lattice constants are in reasonable agreement with the experiment. The elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (v), Pugh ratio (G/B), and elastic anisotropy factor A of Ta5GeB2 are calculated and used to explore the mechanical behavior of the compound. To give an explanation of the bonding nature of this new ternary tetragonal system, the band structure, density of states, and Mulliken atomic population are investigated. The estimated Debye temperature and Vickers hardness are also used to justify both the mechanical and bonding properties of Ta5GeB2.
54 citations
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TL;DR: In this article, the results of the measurement of transverse and longitudinal sound velocities on eigth glass compositions of the GeSb-Se system are reported and their elastic moduli evaluated.
Abstract: The results of the measurement of transverse and longitudinal sound velocities on eigth glass compositions of the GeSbSe system are reported and their elastic moduli evaluated. While the velocities, elastic moduli and Debye temperature show variation with composition for GexSb10Se90−x glasses, they are essentially constant for the glasses with stoichiometric compositions. The dependence of bulk modulus on mean atomic volume has been analysed. Both the mean atomic volume and the type of bonding are found to be effective in determining the composition dependence of bulk modulus.
54 citations
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TL;DR: In this paper, Wu et al. investigated the effect of composition on lattice constant, bulk modulus, ionicity, band gap, effective mass and refractive index for ternary alloys.
54 citations
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54 citations
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TL;DR: In this article, the equations of state (EOS) and other thermodynamic properties of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method.
Abstract: The equations of state (EOS) and other thermodynamic properties of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method. The obtained results are consistent with the experimental data and those calculated by others. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V-0 on pressure P, cell volume V on temperature T, and Debye temperature Theta and specific heat C-V on pressure P are successfully obtained. The variation of the thermal expansion alpha with temperature and pressure is investigated, which shows the temperature has hardly any effect on the thermal expansion alpha at higher pressure. (c) 2005 Elsevier B.V. All rights reserved.
54 citations