Determinação por ultrassom de constantes elásticas de pastilhas de alumina utilizadas em varetas combustíveis de reatores nucleares.

Pastilhas de dióxido de urânio (UO2) são empregadas como combustível nos reatores nucleares de potência, onde as condições operacionais introduzem elevados gradientes térmicos nas pastilhas. Potências elevadas propiciam a fusão da parte central das pastilhas. O inchamento das pastilhas de dióxido de urânio (UO2), decorrente dos produtos de fissão, pode causar o trincamento do material, em função disso, o estudo do seu comportamento mecânico é importante. Esse trabalho avaliou a aplicação de método ultrassônico na obtenção de constantes elásticas. Em função das dificuldades no manuseio do material nuclear, optou-se por um estudo comparativo em pastilhas de alumina (Al2O3). Foram fabricados e usados dois conjuntos de 10 pastilhas de Al2O3 com densidades de 92% e 96%. Foi desenvolvida técnica ultrassônica por transmissão obtendo medidas do tempo de percurso de ondas ultrassônicas, longitudinais e transversais, usadas para a determinação das constantes elásticas do material. Equações relacionando a velocidade da onda ultrassônica ao módulo de elasticidade, módulo de cisalhamento e coeficiente de Poisson, permitiram obter essas constantes elásticas, que apresentaram excelente concordância com a literatura disponível para o Al2O3.

Emission characteristics of a homologous series of bimesogenic liquid-crystal lasers.

In this study we have fabricated eight different liquid-crystal lasers using the same gain medium but different homologues from the bimesogenic series alpha-(2',4-difluorobiphenyl-4'-yloxy)-omega-(4-cyanobiphenyl-4'-yloxy)alkanes, whereby the number of methylene units in the spacer chain varied from n=5 to n=12. To quantify the performance of these lasers, the threshold energy and the slope efficiency were extracted from the input-output characteristics of each laser. A clear odd-even effect was observed when both the excitation threshold and the slope efficiency were plotted as a function of the number of methylene units in the spacer chain. In all cases, the bimesogen lasers for which n is even exhibit lower threshold energies and higher slope efficiencies than those for which n is odd. These results are then interpreted in terms of the macroscopic physical properties of the liquid-crystalline compounds. In accordance with a previous study [S. M. Morris, A. D. Ford, M. N. Pivnenko, O. Hadeler, and H. J. Coles, Phys. Rev. E. 74, 061709 (2006)], a combination of a large birefringence and high order parameters are found, in the most part, to correlate with low-threshold energy and high slope efficiency. This indicates that the threshold and slope efficiency are dominated by the host macroscopic properties as opposed to intermolecular interactions between the dye and the liquid crystal. However, certain differences in the slope efficiency could not be explained by the birefringence and order parameter values alone. Instead, we find that the slope efficiency is further increased by increasing the elastic constants of the liquid-crystal host so as to decrease the scattering losses incurred by local distortions in the director field under high-energy optical excitation.

Brillouin scattering of cluster-assembled carbon films

The low frequency vibrational spectrum of cluster beam deposited carbon films was studied by Brillouin light scattering. In thin films the values of both bulk modulus and shear modulus has been estimated from the shifts of surface phonon peaks. The values found indicate a mainly sp2 coordinated random network with low density. In thick films a bulk longitudinal phonon peak was detected in a spectral range compatible with the value of the index of refraction and of the elastic constants of thin films. High surface roughness, combined with a rather strong bulk central peak, prevented the observation of surface phonon features. © 1998 Elsevier Science Ltd. All rights reserved.

Characterization and deformation response of orthotropic fibre networks with auxetic out-of-plane behaviour

In the present paper, highly porous fibre networks made of 316L fibres, with different fibre volume fractions, are characterized in terms of network architecture, elastic constants and fracture energies. Elastic constants are measured using quasi-static mechanical and modal vibration testing, yielding local and globally averaged properties, respectively. Differences between quasi-static and dynamic elastic constants are attributed to through-thickness shear effects. Regardless of the method employed, networks show signs of material inhomogeneity at high fibre densities, in agreement with X-ray nanotomography results. Strong auxetic (or negative Poisson's ratio) behaviour is observed in the through-thickness direction, which is attributed to fibre kinking induced during processing. Measured fracture energies are compared with model predictions incorporating information about in-plane fibre orientation distribution, fibre volume fraction and single fibre work of fracture. Experimental values are broadly consistent with model predictions, based on the assumption that this energy is primarily associated with plastic deformation of individual fibres within a process zone of the same order as the inter-joint spacing. © 2013 Published by Elsevier Ltd. on behalf of Acta Materialia Inc. All rights reserved.

First-principles study of UC2 and U2C3

The electronic structure and mechanical properties Of UC2 and U2C3 have been systematically investigated using first-principles calculations by the projector-augmented-wave (PAW) method. Furthermore, in order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the generalized gradient approximation +U formalisms for the exchange-correlation term. We show that our calculated structural parameters and electronic properties for UC2 and U2C3 are in good agreement with the experimental data by choosing an appropriate Hubbard U = 3 eV. As for the chemical bonding nature, the contour plot of charge density and total density of states suggest that UC2 and U2C3 are metallic mainly contributed by the 5f electrons, mixed with significant covalent component resulted from the strong C-C bonds. The present results also illustrate that the metal-carbon (U-C) bonding and the carbon-carbon covalent bonding in U2C3 are somewhat weaker than those in UC2, leading to the weaker thermodynamic stability at high temperature as observed by experiments.

Mechanical and chemical bonding properties of ground state BeH2

The crystal structure, mechanical properties and electronic structure of ground state BeH2 are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus B, Shear modulus G, Young's modulus E, and Poisson's ratio upsilon are deduced from the elastic constants. The bonding nature in BeH2 is fully interpreted by combining characteristics in band structure, density of states, and charge distribution. The ionicity in the Be-H bond is mainly featured by charge transfer from Be 2s to H 1s atomic orbitals while its covalency is dominated by the hybridization of H 1s and Be 2p states. The Bader analysis of BeH2 and MgH2 are performed to describe the ionic/covalent character quantitatively and we find that about 1.61 (1.6) electrons transfer from each Be (Mg) atom to H atoms.

First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th-H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.

Elasticity, band-gap bowing, and polarization of AlxGa1-xN alloys

Elastic constants, the bulk modulus, Young's modulus, band-gap bowing coefficients, spontaneous and piezoelectric polarizations, and piezoelectric coefficients of hexagonal AlxGa1-xN ternary alloys are calculated using first-principles methods. The fully relaxed structures and the structures subjected to homogeneous biaxial and uniaxial tension are investigated. We show that the biaxial tension in the plane perpendicular to the c axis and the uniaxial tension along the c axis all reduce the bulk modulus, whereas they reduce and enhance Young's modulus, respectively. We find that the biaxial and uniaxial tension can enhance the bowing coefficients. We also find that the biaxial tension can enhance the total polarization, while the uniaxial tension will suppress the total polarization. (C) 2008 American Institute of Physics.

Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations

The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the local density approximation (LDA) + U and generalized gradient approximation (GGA) + U formalisms for the exchange correlation term. We systematically study how the electronic properties and elastic constants of UC are affected by the different choice of U as well as the exchange-correlation potential. We show that by choosing an appropriate Hubbard U parameter within the GGA + U approach, most of our calculated results are in good agreement with the experimental data. Therefore. the results obtained by the GGA + U with effective Hubbard parameter U chosen around 3 eV for UC are considered to be reasonable. (C) 2009 Elsevier B.V. All rights reserved.

Photoluminescence of large-sized InAs/GaAs quantum dots under hydrostatic pressure

The photoluminescence of self-assembled InAs/GaAs quantum dots, which are 7.3nm in height and 78nm in base size, was investigated at 15K under hydrostatic pressures up to 9GPa. The emissions from both the ground and the first excited states in large InAs dots were observed. The pressure coefficients of the two emissions are 69 and 72 meV/GPa respectively, which are lower than those of small InAs/GaAs dots. The analysis based on a nonlinear elasticity theory reveals that the small pressure coefficients mainly result from the changes of the misfit strain and the elastic constants with pressure. The pressure experiments suggest that the excited state emissions originate from the optical transitions between the first excited electron states and the first excited hole states.

Free radial oscillation of a sphere in relativistic elasticity theory

The spherically symmetric free radial oscillation in the first post-Newtonian approximation for a homogeneous and isotropic elastic sphere with a constant density is studied. Based on the Xu, Wu, and Soffel formalism, the relation of the oscillation frequency of the sphere with the radius, mass density, and elastic constants of the sphere is derived by using the successive approximation method.

New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals

New parameters of nearest-neighbor EAM (1N-EAM), n-th neighbor EAM (NN-EAM), and the second-moment approximation to the tight-binding (TB-SMA) potentials are obtained by fitting experimental data at different temperatures. In comparison with the available many-body potentials, our results suggest that the 1N-EAM potential with the new parameters is the best description of atomic interactions in studying the thermal expansion of noble metals. For mechanical properties, it is suggested that the elastic constants should be calculated in the experimental zero-stress states for all three potentials. Furthermore, for NNEAM and TB-SMA potentials, the calculated results approach the experimental data as the range of the atomic interaction increases from the first-neighbor to the sixth-neighbor distance.

Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12

The electronic, magnetic, and mechanical properties of CaCu3V4O12 are investigated by use of the density functional theory method. The calculated results indicate that CaCu3V4O12 is a half-metallic and ferrimagnetic compound. The magnetic coupling for Cu-V is antiferromagnetic, while those for Cu-Cu and V-V are ferromagnetic. The obtained elastic constants suggest that the compound is mechanically stable. The calculated oxidation states and density of states reveal the existence of a mixed valence for Cu and V. This supports the experimental observation of the mixed valence in Ca2+Cu2+Cu2+(V25+V24+)O-12.

地幔压力下CaSiO3 Perovskite状态方程和弹性常数的第一性原理研究

In the past decade density functional theory (DFT) has made its way from a peripheral position in quantum chemistry to center. Of course the often excellent accuracy of the DFT based methods has provided the primary driving force of this development. This dissertation is devoted to the study of physical and chemical properties of planetary materials by first-principle calculation. The concerned properties include the geometry, elastic constants and anisotropy. In the first chapter, we give a systematic introduction to theoretical background and review its progress. Development of quantum chemistry promotes the establishment of DFT. Theorem of Hohenberg-Kohn is the fundament of DFT and is developed to Kohn-Sham equation, which can be used to perform real calculations. Now, new corrections and extensions, together with developed exchange-correlation, have made DFT more accurate and suitable for larger systems. In the second chapter, we focus on the calculational methods and technical aspects of DFT. Although it is important to develop methods and program, external package are still often used. At the end of this chapter, we briefly some widely used simulation package and the application of DFT. In the third chapter, we begin to focus on properties of real materials by first principles calculation. We study a kind of minerals named Ca perovskite, investigate its possible structure and anisotropy at Earth’s mental condition. By understanding and predicting geo-physically important materials properties at extreme conditions, we can get the most accurate information to interpret seismic data in the context of likely geophysical processes.