International Nuclear Information System (INIS)
Ledbetter, H.M.
1983-01-01
This chapter investigates the following five aspects of engineering-material solid-state elastic constants: general properties, interrelationships, relationships to other physical properties, changes during cooling from ambient to near-zero temperature, and near-zero-temperature behavior. Topics considered include compressibility, bulk modulus, Young's modulus, shear modulus, Poisson's ratio, Hooke's law, elastic-constant measuring methods, thermodynamic potentials, higher-order energy terms, specific heat, thermal expansivity, magnetic materials, structural phase transitions, polymers, composites, textured aggregates, and other-phenomena correlations. Some of the conclusions concerning polycrystalline elastic properties and their temperature dependence are: elastic constants are physical, not mechanical, properties which relate thermodynamically to other physical properties such as specific heat and thermal expansivity; elastic constants at low temperatures are nearly temperature independent, as required by the third law of thermodynamics; and elastic constants can be used to study directional properties of materials, such as textured aggregates and composites
Exploring the Local Elastic Properties of Bilayer Membranes Using Molecular Dynamics Simulations
DEFF Research Database (Denmark)
Pieffet, Gilles; Botero, Alonso; Peters, Günther H.J.
2014-01-01
Membrane mechanical elastic properties regulate a variety of cellular processes involving local membrane deformation, such as ion channel function and vesicle fusion. In this work, we used molecular dynamics simulations to estimate the local elastic properties of a membrane. For this, we calculated...... the stretching process in molecular detail, allowing us to fit this profile to a previously proposed continuum elastic model. Through this approach, we calculated an effective membrane spring constant of 42 kJ-2.mol-1, which is in good agreement with the PMF calculation. Furthermore, the solvation energy we...
Local elastic properties of nano-confined fluids: A density functional study
Energy Technology Data Exchange (ETDEWEB)
Sun, Zongli, E-mail: zongli_sun@163.com [Science and Technology College, North China Electric Power University, Baoding 071051 (China); Kang, Yanshuang [College of Science, Agriculture University of Hebei, Baoding 071001 (China)
2014-05-01
The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.
Local elastic properties of nano-confined fluids: A density functional study
International Nuclear Information System (INIS)
Sun, Zongli; Kang, Yanshuang
2014-01-01
The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.
Levin, V.; Petronyuk, Yu.; Morokov, E.; Chernozatonskii, L.; Kuzhir, P.; Fierro, V.; Celzard, A.; Bellucci, S.; Bistarelli, S.; Mastrucci, M.; Tabacchioni, I.
2016-05-01
Bulk microstructure and elastic properties of epoxy-nanocarbon nanocomposites for diverse types and different content of carbon nanofiller has been studied by using impulse acoustic microscopy technique. It has been shown occurrence of various types of mesoscopic structure formed by nanoparticles inside the bulk of nanocomposite materials, including nanoparticle conglomerates and nanoparticle aerogel systems. In spite of the bulk microstructure, nanocarbon composites demonstrate elastic uniformity and negligible influence of nanofiller on elastic properties of carbon nanocomposite materials.
International Nuclear Information System (INIS)
Caravaca, M A; Casali, R A
2005-01-01
The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2 1 /c, Pbca, Pnma, Fm3m, P4 2 nmc and Pa3 phases of HfO 2 . Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2 1 /c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2 1 /c → Pbca and Pbca → Pnma, respectively, in accordance with different high pressure experimental values
Energy Technology Data Exchange (ETDEWEB)
Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)
2005-09-21
The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.
Elastic and viscoplastic properties
International Nuclear Information System (INIS)
Lebensohn, R.A.
2015-01-01
In this chapter, we review crystal elasticity and plasticity-based self-consistent theories and apply them to the determination of the effective response of polycrystalline aggregates. These mean-field formulations, which enable the prediction of the mechanical behaviour of polycrystalline aggregates based on the heterogeneous and/or directional properties of their constituent single crystal grains and phases, are ideal tools to establish relationships between microstructure and properties of these materials, ubiquitous among fuels and structural materials for nuclear systems. (author)
Effective elastic properties of damaged isotropic solids
International Nuclear Information System (INIS)
Lee, U Sik
1998-01-01
In continuum damage mechanics, damaged solids have been represented by the effective elastic stiffness into which local damage is smoothly smeared. Similarly, damaged solids may be represented in terms of effective elastic compliances. By virtue of the effective elastic compliance representation, it may become easier to derive the effective engineering constants of damaged solids from the effective elastic compliances, all in closed form. Thus, in this paper, by using a continuum modeling approach based on both the principle of strain energy equivalence and the equivalent elliptical micro-crack representation of local damage, the effective elastic compliance and effective engineering constants are derived in terms of the undamaged (virgin) elastic properties and a scalar damage variable for both damaged two-and three-dimensional isotropic solids
In Situ elastic property sensors
International Nuclear Information System (INIS)
Olness, D.; Hirschfeld, T.; Kishiyama, K.; Steinhaus, R.
1987-01-01
Elasticity is an important property of many materials. Loss of elasticity can have serious consequences, such as when a gasket deteriorates and permits leakage of an expensive or hazardous material, or when a damping system begins to go awry. Loss of elasticity can also provide information related to an ancillary activity such as degradation of electrical insulation, loss of plasticizer in a plastic, or changes in permeability of a thin film. In fact, the mechanical properties of most organic compounds are altered when the compound degrades. Thus, a sensor for the mechanical properties can be used to monitor associated characteristics as well. A piezoelectric material in contact with an elastomer forms an oscillating system that can provide real-time elasticity monitoring. This combination constitutes a forced harmonic oscillator with damping provided by the elastomer. A ceramic oscillator with a total volume of a few mm 3 was used as an elasticity sensor. It was placed in intimate contact with an elastomer and then monitored remotely with a simple oscillator circuit and standard frequency counting electronics. Resonant frequency shifts and changes in Q value were observed corresponding to changes in ambient temperature and/or changes in pressure applied to the sample. Elastomer samples pretreated with ozone (to simulate aging) showed changes in Q value and frequency response, even though there were no visible changes in the elastic samples
Temperature dependence of elastic properties of paratellurite
International Nuclear Information System (INIS)
Silvestrova, I.M.; Pisarevskii, Y.V.; Senyushenkov, P.A.; Krupny, A.I.
1987-01-01
New data are presented on the temperature dependence of the elastic wave velocities, elastic stiffness constants, and thermal expansion of paratellurite. It is shown that the external pressure appreciably influences the elastic properties of TeO 2 , especially the temperature dependence of the elastic modulus connected with the crystal soft mode. (author)
Localization of elastic layers by correlated disorder
International Nuclear Information System (INIS)
Balents, L.
1993-01-01
The equilibrium behavior of a system of elastic layers under tension in the presence of correlated disorder is studied using functional renormalization group techniques. The model exhibits many of the features of the Bose-glass phase of type-II superconductors induced by columnar defects, but may be more directly applicable to charge density waves, incommensurate striped magnetic phases, stacked membranes under tension, vicinal crystal surfaces, or superconducting ''vortex-chains''. Below five dimensions, an epsilon expansion for the stable zero-temperature fixed point yields the properties of the glassy phase. Transverse to the direction of correlation, the randomness induces logarithmic growth of displacements. The absence of a response to a weak applied transverse field (transverse Meissner effect) is demonstrated analytically. In this simple model, the localized phase is stable to point disorder, in contrast to the behavior in the presence of dislocations, in which the converse is believed to be true. (orig.)
Elastic properties of spherically anisotropic piezoelectric composites
International Nuclear Information System (INIS)
En-Bo, Wei; Guo-Qing, Gu; Ying-Ming, Poon
2010-01-01
Effective elastic properties of spherically anisotropic piezoelectric composites, whose spherically anisotropic piezoelectric inclusions are embedded in an infinite non-piezoelectric matrix, are theoretically investigated. Analytical solutions for the elastic displacements and the electric potentials under a uniform external strain are derived exactly. Taking into account of the coupling effects of elasticity, permittivity and piezoelectricity, the formula is derived for estimating the effective elastic properties based on the average field theory in the dilute limit. An elastic response mechanism is revealed, in which the effective elastic properties increase as inclusion piezoelectric properties increase and inclusion dielectric properties decrease. Moreover, a piezoelectric response mechanism, of which the effective piezoelectric response vanishes due to the symmetry of spherically anisotropic composite, is also disclosed. (condensed matter: structure, thermal and mechanical properties)
Surface effects on static bending of nanowires based on non-local elasticity theory
Directory of Open Access Journals (Sweden)
Quan Wu
2015-10-01
Full Text Available The surface elasticity and non-local elasticity effects on the elastic behavior of statically bent nanowires are investigated in the present investigation. Explicit solutions are presented to evaluate the surface stress and non-local elasticity effects with various boundary conditions. Compared with the classical Euler beam, a nanowire with surface stress and/or non-local elasticity can be either stiffer or less stiff, depending on the boundary conditions. The concept of surface non-local elasticity was proposed and its physical interpretation discussed to explain the combined effect of surface elasticity and non-local elasticity. The effect of the nanowire size on its elastic bending behavior was investigated. The results obtained herein are helpful to characterize mechanical properties of nanowires and aid nanowire-based devices design.
Elastic properties of Gum Metal
International Nuclear Information System (INIS)
Kuramoto, Shigeru; Furuta, Tadahiko; Hwang, Junghwan; Nishino, Kazuaki; Saito, Takashi
2006-01-01
In situ X-ray diffraction measurements under tensile loading and dynamic mechanical analysis were performed to investigate the mechanisms of elastic deformation in Gum Metal. Tensile stress-strain curves for Gum Metal indicate that cold working substantially decreases the elastic modulus while increasing the yield strength, thereby confirming nonlinearity in the elastic range. The gradient of each curve decreased continuously to about one-third its original value near the elastic limit. As a result of this decrease in elastic modulus and nonlinearity, elastic deformability reaches 2.5% after cold working. Superelasticity is attributed to stress-induced martensitic transformations, although the large elastic deformation in Gum Metal is not accompanied by a phase transformation
Elastic properties of graphite and interstitial defects
International Nuclear Information System (INIS)
Ayasse, J.-B.
1977-01-01
The graphite elastic constants C 33 and C 44 , reflecting the interaction of the graphitic planes, were experimentally measured as a function of irradiation and temperature. A model of non-central strength atomic interaction was established to explain the experimental results obtained. This model is valid at zero temperature. The temperature dependence of the elastic properties was analyzed. The influence of the elastic property variations on the specific heat of the lattice at very low temperature was investigated [fr
Local Tensor Radiation Conditions For Elastic Waves
DEFF Research Database (Denmark)
Krenk, S.; Kirkegaard, Poul Henning
2001-01-01
A local boundary condition is formulated, representing radiation of elastic waves from an arbitrary point source. The boundary condition takes the form of a tensor relation between the stress at a point on an arbitrarily oriented section and the velocity and displacement vectors at the point....... The tensor relation generalizes the traditional normal incidence impedance condition by accounting for the angle between wave propagation and the surface normal and by including a generalized stiffness term due to spreading of the waves. The effectiveness of the local tensor radiation condition...
Plutonium Elastic Moduli, Electron Localization, and Temperature
International Nuclear Information System (INIS)
Migliori, Albert; Mihut-Stroe, Izabella; Betts, Jon B.
2008-01-01
In almost all materials, compression is accompanied naturally by stiffening. Even in materials with zero or negative thermal expansion, where warming is accompanied by volume contraction it is the volume change that primarily controls elastic stiffness. Not so in the metal plutonium. In plutonium, alloying with gallium can change the sign of thermal expansion, but for the positive thermal- expansion monoclinic phase as well as the face-centered-cubic phase with either sign of thermal expansion, and the orthorhombic phase, recent measurements of elastic moduli show soften on warming by an order of magnitude more than expected, the shear and compressional moduli track, and volume seems irrelevant. These effects point toward a novel mechanism for electron localization, and have important implication for the pressure dependence of the bulk compressibility. (authors)
Elastic properties of icosahedral and decagonal quasicrystals
International Nuclear Information System (INIS)
Chernikov, Mikhail A
2005-01-01
Problems associated with determining the symmetry properties of the elastic constant tensor of icosahedral and decagonal quasicrystals are reviewed. Notions of elastic isotropy and anisotropy are considered, and their relation to the components of the elastic constant tensor is discussed. The question is addressed of how to determine experimentally whether a system under study is elastically isotropic. Experimental results produced by resonant ultrasound spectroscopy of icosahedral Al-Li-Cu and decagonal Al-Ni-Co single quasicrystals are discussed in detail. (methodological notes)
DEFF Research Database (Denmark)
Niehuesbernd, Jörn; Müller, Clemens; Pantleon, Wolfgang
2013-01-01
. Consequently, the macroscopic elastic behavior results from the local elastic properties within the gradient. In the present investigation profiles produced by the linear flow splitting process were examined with respect to local and global elastic anisotropy, which develops during the complex forming process...
Elastic properties of some transition metal arsenides
Nayak, Vikas; Verma, U. P.; Bisht, P. S.
2018-05-01
The elastic properties of transition metal arsenides (TMAs) have been studied by employing Wien2K package based on density functional theory in the zinc blende (ZB) and rock salt (RS) phase treating valance electron scalar relativistically. Further, we have also treated them non-relativistically to find out the relativistic effect. We have calculated the elastic properties by computing the volume conservative stress tensor for small strains, using the method developed by Charpin. The obtained results are discussed in paper. From the obtained results, it is clear that the values of C11 > C12 and C44 for all the compounds. The values of shear moduli of these compounds are also calculated. The internal parameter for these compounds shows that ZB structures of these compounds have high resistance against bond order. We find that the estimated elastic constants are in good agreement with the available data.
Membrane elastic properties and cell function.
Directory of Open Access Journals (Sweden)
Bruno Pontes
Full Text Available Recent studies indicate that the cell membrane, interacting with its attached cytoskeleton, is an important regulator of cell function, exerting and responding to forces. We investigate this relationship by looking for connections between cell membrane elastic properties, especially surface tension and bending modulus, and cell function. Those properties are measured by pulling tethers from the cell membrane with optical tweezers. Their values are determined for all major cell types of the central nervous system, as well as for macrophage. Astrocytes and glioblastoma cells, which are considerably more dynamic than neurons, have substantially larger surface tensions. Resting microglia, which continually scan their environment through motility and protrusions, have the highest elastic constants, with values similar to those for resting macrophage. For both microglia and macrophage, we find a sharp softening of bending modulus between their resting and activated forms, which is very advantageous for their acquisition of phagocytic functions upon activation. We also determine the elastic constants of pure cell membrane, with no attached cytoskeleton. For all cell types, the presence of F-actin within tethers, contrary to conventional wisdom, is confirmed. Our findings suggest the existence of a close connection between membrane elastic constants and cell function.
Identification of elastic properties of composite plate
International Nuclear Information System (INIS)
Kovalovs, A; Rucevskis, S
2011-01-01
Composite laminates are used extensively in the aerospace industry, especially for the fabrication of high-performance structures. The determination of stiffness parameters for complex materials, such as fibre-reinforced composites, is much more complicated than for isotropic materials. A conventional way is testing the coupon specimens, which are manufactured by technology similar to that used for the real, large structures. When such a method is used, the question arises of whether the material properties obtained from the coupon tests are the same as those in the large structure. Therefore, the determination of actual material properties for composite laminates using non-destructive evaluation techniques has been widely investigated. A number of various non-destructive evaluation techniques have been proposed for determining the material properties of composite laminates. In the present study, attention is focused on the identification of the elastic properties of laminated plate using vibration test data. The problem associated with vibration testing is converting the measured modal frequencies to elastic constants. A standard method for solving this problem is the use of a numerical-experimental model and optimization techniques. The identification functional represents the gap between the numerical model response and the experimental one. This gap should be minimized, taking into account the side constraints on the design variables (elastic constants). The minimization problem is solved by using non-linear mathematical programming techniques and sensitivity analysis. The results obtained were verified by comparing the experimentally measured eigenfrequencies with the numerical ones obtained by FEM at the point of optima
Elastic properties of magnetostrictive rare-earth-iron alloys
International Nuclear Information System (INIS)
Cullen, J.R.; Blessing, G.; Rinaldi, S.
1978-01-01
The elastic properties of certain magnetostrictive rare-earth-iron alloys, namely polycrystalline Tbsub(0.3)Dysub(0.7)Fesub(2), Smsub(0.88)Dysub(0.12)Fesub(2)and amorphous TbFesub(2), were investigated ultrasonically. In all cases two shear waves were observed propagating simultaneously when a magnetic field was applied perpendicular to the direction of propagation. A model to explain this behaviour, based on magnetic-elastic coupling within local regions of these disordered materials, is developed and discussed in two limiting cases: (i) strongly coupled regions for which an effective isotropic magneto-elastic coupling is appropriate, and (ii) materials for which the elastic properties of the conglomerate are determined by averaging over those of independent regions. Experimental results up to fields of 25 kOe on the alloys mentioned above are exhibited and compared with the limiting cases (i) and (ii). In the case of polycrystalline Tbsub(0.3)Dysub(0.7)Fesub(2) further comparison is made between the determination of the magneto-elastic coupling constants using this model and the determination by using the results of a previous single-crystal study. (author)
Elastic Properties and Stability of Physisorbed Graphene
Directory of Open Access Journals (Sweden)
Philippe Lambin
2014-05-01
Full Text Available Graphene is an ultimate membrane that mixes both flexibility and mechanical strength, together with many other remarkable properties. A good knowledge of the elastic properties of graphene is prerequisite to any practical application of it in nanoscopic devices. Although this two-dimensional material is only one atom thick, continuous-medium elasticity can be applied as long as the deformations vary slowly on the atomic scale and provided suitable parameters are used. The present paper aims to be a critical review on this topic that does not assume a specific pre-knowledge of graphene physics. The basis for the paper is the classical Kirchhoff-Love plate theory. It demands a few parameters that can be addressed from many points of view and fitted to independent experimental data. The parameters can also be estimated by electronic structure calculations. Although coming from diverse backgrounds, most of the available data provide a rather coherent picture that gives a good degree of confidence in the classical description of graphene elasticity. The theory can than be used to estimate, e.g., the buckling limit of graphene bound to a substrate. It can also predict the size above which a scrolled graphene sheet will never spontaneously unroll in free space.
CONCERNING THE ELASTIC ORTHOTROPIC MODEL APPLIED TO WOOD ELASTIC PROPERTIES
Tadeu Mascia,Nilson
2003-01-01
Among the construction materials, wood reveals an orthotropic pattern, because of unique characteristics in its internal structure with three axes of wood biological directions (longitudinal, tangential and radial). elastic symmetry: longitudinal, tangential and radial, reveals an orthotropic pattern. The effect of grain angle orientation onin the elastic modulus constitutes the fundamental cause forof wood anisotropy. It is responsible for the greatest changes in the values of the constituti...
First-principles calculations for elastic properties of OsB{sub 2} under pressure
Energy Technology Data Exchange (ETDEWEB)
Yang Junwei [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Chen Xiangrong, E-mail: x.r.chen@tom.co [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 (China); Luo Fen [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Ji Guangfu [Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China)
2009-11-01
The structure, elastic properties and elastic anisotropy of orthorhombic OsB{sub 2} are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB{sub 2} under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB{sub 2} tend to increase with increasing pressure. It is predicted that OsB{sub 2} is not a superhard material from our calculations.
First-principles calculations for elastic properties of OsB2 under pressure
International Nuclear Information System (INIS)
Yang Junwei; Chen Xiangrong; Luo Fen; Ji Guangfu
2009-01-01
The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.
First-principles calculations for elastic properties of OsB 2 under pressure
Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu
2009-11-01
The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.
Elastic properties and electron transport in InAs nanowires
Energy Technology Data Exchange (ETDEWEB)
Migunov, Vadim
2013-02-22
The electron transport and elastic properties of InAs nanowires grown by chemical vapor deposition on InAs (001) substrate were studied experimentally, in-situ in a transmission electron microscope (TEM). A TEM holder allowing the measurement of a nanoforce while simultaneous imaging nanowire bending was used. Diffraction images from local areas of the wire were recorded to correlate elastic properties with the atomic structure of the nanowires. Another TEM holder allowing the application of electrical bias between the nanowire and an apex of a metallic needle while simultaneous imaging the nanowire in TEM or performing electron holography was used to detect mechanical vibrations in mechanical study or holographical observation of the nanowire inner potential in the electron transport studies. The combination of the scanning probe methods with TEM allows to correlate the measured electric and elastic properties of the nanowires with direct identification of their atomic structure. It was found that the nanowires have different atomic structures and different stacking fault defect densities that impacts critically on the elastic properties and electric transport. The unique methods, that were applied in this work, allowed to obtain dependencies of resistivity and Young's modulus of left angle 111 right angle -oriented InAs nanowires on defect density and diameter. It was found that the higher is the defect density the higher are the resistivity and the Young's modulus. Regarding the resistivity, it was deduced that the stacking faults increase the scattering of the electrons in the nanowire. These findings are consistent with the literature, however, the effect described by the other groups is not so pronounced. This difference can be attributed to the significant incompleteness of the physical models used for the data analysis. Regarding the elastic modulus, there are several mechanisms affecting the elasticity of the nanowires discussed in the thesis. It
Elastic properties of superconducting bulk metallic glasses
International Nuclear Information System (INIS)
Hempel, Marius
2015-01-01
Within the framework of this thesis the elastic properties of a superconducting bulk metallic glass between 10 mK and 300 K were first investigated. In order to measure the entire temperature range, in particular the low temperature part, new experimental techniques were developed. Using an inductive readout scheme for a double paddle oscillator it was possible to determine the internal friction and the relative change of sound velocity of bulk metallic glasses with high precision. This allowed for a detailed comparison of the data with different models. The analysis focuses on the low temperature regime where the properties of glassy materials are governed by atomic tunneling systems as described by the tunneling model. The influence of conduction electrons in the normal conducting state and quasiparticles in the superconducting state of the glass were accounted for in the theoretical description, resulting in a good agreement over a large temperature range between measured data and prediction of the tunneling model. This allowed for a direct determination of the coupling constant between electrons and tunneling systems. In the vicinity of the transition temperature Tc the data can only be described if a modified distribution function of the tunneling parameters is applied.
Surface elastic properties in silicon nanoparticles
Melis, Claudio; Giordano, Stefano; Colombo, Luciano
2017-09-01
The elastic behavior of the external surface of a solid body plays a key role in nanomechanical phenomena. While bulk elasticity enjoys the benefits of a robust theoretical understanding, many surface elasticity features remain unexplored: some of them are here addressed by blending together continuum elasticity and atomistic simulations. A suitable readdressing of the surface elasticity theory allows to write the balance equations in arbitrary curvilinear coordinates and to investigate the dependence of the surface elastic parameters on the mean and Gaussian curvatures of the surface. In particular, we predict the radial strain induced by surface effects in spherical and cylindrical silicon nanoparticles and provide evidence that the surface parameters are nearly independent of curvatures and, therefore, of the surface conformation.
Boron nitride elastic and thermal properties. Irradiation effects
International Nuclear Information System (INIS)
Jager, Bernard.
1977-01-01
The anisotropy of boron nitride (BN) and especially thermal and elastic properties were studied. Specific heat and thermal conductivity between 1.2 and 300K, thermal conductivity between 4 and 350K and elastic constants C 33 and C 44 were measured. BN was irradiated with electrons at 77K and with neutrons at 27K to determine properties after irradiation [fr
Modelling the elastic properties of cellulose nanopaper
DEFF Research Database (Denmark)
Mao, Rui; Goutianos, Stergios; Tu, Wei
2017-01-01
The elastic modulus of cellulose nanopaper was predicted using a two-dimensional (2D) micromechanical fibrous network model. The elastic modulus predicted by the network model was 12 GPa, which is well within the range of experimental data for cellulose nanopapers. The stress state in the network...
Dispersive elastic properties of Dzyaloshinskii domain walls
Pellegren, James; Lau, Derek; Sokalski, Vincent
Recent studies on the asymmetric field-driven growth of magnetic bubble domains in perpendicular thin films exhibiting an interfacial Dzyaloshinskii-Moriya interaction (DMI) have provided a wealth of experimental evidence to validate models of creep phenomena, as key properties of the domain wall (DW) can be altered with the application of an external in-plane magnetic field. While asymmetric growth behavior has been attributed to the highly anisotropic DW energy, σ (θ) , which results from the combination of DMI and the in-plane field, many experimental results remain anomalous. In this work, we demonstrate that the anisotropy of DW energy alters the elastic response of the DW as characterized by the surface stiffness, σ (θ) = σ (θ) + σ (θ) , and evaluate the impact of this stiffness on the creep law. We find that at in-plane fields larger than and antiparallel to the effective field due to DMI, the DW stiffness decreases rapidly, suggesting that higher energy walls can actually become more mobile than their low energy counterparts. This result is consistent with experiments on CoNi multilayer films where velocity curves for domain walls with DMI fields parallel and antiparallel to the applied field cross over at high in-plane fields.
Local and non-local potentials for deuteron elastic scattering
International Nuclear Information System (INIS)
Ramirez, J.A.
1976-01-01
The nucleon--nucleus local potential (central and spin--orbit) and the deuteron--nucleus nonlocal potential (central, spin--orbit, spin--radial tensor) are calculated by the folding-model (FM). Simple analytic expressions are obtained for the nucleon--nucleus potential by the use of Gaussians to represent the nucleon--nucleus potential and the charge and mass densities of the target. The analytic expressions give qualitative descriptions of phenomenological nucleon--nucleus interactions. A systematic target--mass dependence of realistic local FM deueron potentials is also included. Local-equivalent, energy-dependent, deuteron potentials are obtained from the nonlocal FM deuteron potentials and the energy dependence of the local potential parameters are presented. The local FM deuteron potential is tested for 60 Ni(d,d) 60 Ni at E/sub α/ = 15 MeV by comparing the predictions of the FM potentials with data in which all five polarization moments were measured. A qualitative fit to the data is obtained, but it overestimates the volume integral of the central potential by 7%. Energy-dependence effects are estimated by evaluating the local-equivalent potentials at E/sub α/ = 30 MeV and comparing the predictions to the E/sub α/ = 15 MeV potentials. The energy dependence of the central potential dominates the angular dependence of all five observables while the energy dependence of the spin--orbit and tensor potentials produces only scale changes (approx. 3%) in the vector and tensor analyzing powers. The scattering formalism for a spin-1 on a spin-0 target nucleus, and a description of the coupled--channels computer code DDUNC1 which treats the spin--radial tensor potential exactly, are included
Elastic properties of fly ash-stabilized mixes
Directory of Open Access Journals (Sweden)
Sanja Dimter
2015-12-01
Full Text Available Stabilized mixes are used in the construction of bearing layers in asphalt and concrete pavement structures. Two nondestructive methods: resonant frequency method and ultrasonic pulse velocity method, were used for estimation of elastic properties of fly ash–stabilized mixes. Stabilized mixes were designed containing sand from the river Drava and binder composed of different share of cement and fly ash. The aim of the research was to analyze the relationship between the dynamic modulus of elasticity determined by different nondestructive methods. Data showed that average value of elasticity modulus obtained by the ultrasound velocity method is lower than the values of elasticity modulus obtained by resonant frequency method. For further analysis and enhanced discussion of elastic properties of fly ash stabilized mixes, see Dimter et al. [1].
Elastic properties of gamma-Pu by resonant ultrasound spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Migliori, Albert [Los Alamos National Laboratory; Betts, J [Los Alamos National Laboratory; Trugman, A [Los Alamos National Laboratory; Mielke, C H [Los Alamos National Laboratory; Mitchell, J N [Los Alamos National Laboratory; Ramos, M [Los Alamos National Laboratory; Stroe, I [WORXESTER, MA
2009-01-01
Despite intense experimental and theoretical work on Pu, there is still little understanding of the strange properties of this metal. We used resonant ultrasound spectroscopy method to investigate the elastic properties of pure polycrystalline Pu at high temperatures. Shear and longitudinal elastic moduli of the {gamma}-phase of Pu were determined simultaneously and the bulk modulus was computed from them. A smooth linear and large decrease of all elastic moduli with increasing temperature was observed. We calculated the Poisson ratio and found that it increases from 0.242 at 519K to 0.252 at 571K.
Elastic Property Simulation of Nano-particle Reinforced Composites
Directory of Open Access Journals (Sweden)
He Jiawei
2016-01-01
Full Text Available A series of numerical micro-mechanical models for two kinds of particle (cylindrical and discal particle reinforced composites are developed to investigate the effect of microstructural parameters on the elastic properties of composites. The effects of both the degree of particle clustering and particle’s shape on the elastic mechanical properties of composites are investigated. In addition, single particle unit cell approximation is good enough for the analysis of the effect of averaged parameters when only linear elastic response is considered without considering the particle clustering in particle-reinforced composites.
Structural, elastic, optoelectronic and magnetic properties of ...
Indian Academy of Sciences (India)
2017-09-22
Sep 22, 2017 ... 1Laboratoire de Physique Quantique de la Matière et de la ... 5Department of Physics and Astronomy, College of Science, King Saud ... elastic moduli, CdHo2S4 is mechanically stable with a ductile nature and a noticeable.
Correlations between elastic moduli and properties in bulk metallic glasses
International Nuclear Information System (INIS)
Wang Weihua
2006-01-01
A survey of the elastic, mechanical, fragility, and thermodynamic properties of bulk metallic glasses (BMGs) and glass-forming liquids is presented. It is found that the elastic moduli of BMGs have correlations with the glass transition temperature, melting temperature, mechanical properties, and even liquid fragility. On the other hand, the elastic constants of available BMGs show a rough correlation with a weighted average of the elastic constants for the constituent elements. Although the theoretical and physical reasons for the correlations are to be clarified, these correlations could assist in understanding the long-standing issues of glass formation and the nature of glass and simulate the work of theorists. Based on the correlation, we show that the elastic moduli can assist in selecting alloying components for controlling the elastic properties and glass-forming ability of the BMGs and thus can guide BMG design. As case study, we report the formation of the families of rare-earth-based BMGs with controllable properties
Han, Fei; Azdoud, Yan; Lubineau, Gilles
2014-01-01
We present two modeling approaches for predicting the macroscopic elastic properties of carbon nanotubes/polymer composites with thick interphase regions at the nanotube/matrix frontier. The first model is based on local continuum mechanics
[Aortic elastic properties and its clinical significance in intracranial aneurysms].
Pu, Zhao-xia; You, Xiang-dong; Weng, Wen-chao; Wang, Jian-an; Shi, Jian
2011-09-01
To investigate the aortic elastic properties and its clinical significance in intracranial aneurysms (IAs). One hundred and seven IAs patients (57 with hypertension) and 108 healthy subjects were recruited. The internal aortic diameters in systole and diastole were measured by the M-mode echocardiography, the aortic elasticity indexes were calculated and compared. The aortic distensibility (DIS) was lower and the aortic stiffness index (SI) was higher in IAs patients than those in controls (both P IAs patients with hypertension (IAs-HP) than those in IAs with no hypertension (P IAs patients and hypertension is closely related to the severity of aortic elasticity.
Some properties of the Boltzmann elastic collision operator
International Nuclear Information System (INIS)
Delcroix, J. L.; Salmon, J.
1959-01-01
The authors point out some properties (an important one is a variational property) of the Boltzmann elastic collision operator, valid in a more general framework than that of the Lorentz gas. Reprint of a paper published in 'Le journal de physique et le radium', tome 20, Jun 1959, p. 594-596 [fr
Elastic properties of uniaxial-fiber reinforced composites - General features
Datta, Subhendu; Ledbetter, Hassel; Lei, Ming
The salient features of the elastic properties of uniaxial-fiber-reinforced composites are examined by considering the complete set of elastic constants of composites comprising isotropic uniaxial fibers in an isotropic matrix. Such materials exhibit transverse-isotropic symmetry and five independent elastic constants in Voigt notation: C(11), C(33), C(44), C(66), and C(13). These C(ij) constants are calculated over the entire fiber-volume-fraction range 0.0-1.0, using a scattered-plane-wave ensemple-average model. Some practical elastic constants such as the principal Young moduli and the principal Poisson ratios are considered, and the behavior of these constants is discussed. Also presented are the results for the four principal sound velocities used to study uniaxial-fiber-reinforced composites: v(11), v(33), v(12), and v(13).
Elastic properties of cubic perovskite BaRuO{sub 3} from first-principles calculations
Energy Technology Data Exchange (ETDEWEB)
Han Deming; Liu Xiaojuan; Lv Shuhui; Li Hongping [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian, E-mail: jmeng@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)
2010-08-01
We present first-principles investigations on the structural and elastic properties of the cubic perovskite BaRuO{sub 3} using density-functional theory within both local density approximation (LDA) and generalized gradient approximation (GGA). Basic physical properties, such as lattice constant, shear modulus, elastic constants (C{sub ij}) are calculated. The calculated energy band structures show that the cubic perovskite BaRuO{sub 3} is metallic. We have also predicted the Young's modulus (Y), Poisson's ratio ({upsilon}), and Anisotropy factor (A).
Sato, Akihiro; Pennec, Yan; Shingne, Nitin; Thurn-Albrecht, Thomas; Knoll, Wolfgang; Steinhart, Martin; Djafari-Rouhani, Bahram; Fytas, George
2010-06-22
Anodic aluminum oxide (AAO) containing arrays of aligned cylindrical nanopores infiltrated with polymers is a well-defined model system for the study of hypersound propagation in polymer nanocomposites. Hypersonic phononic properties of AAO/polymer nanocomposites such as phonon localization and anisotropic sound propagation can be tailored by adjusting elastic contrast and density contrast between the components. Changes in density and elastic properties of the component located in the nanopores induced by phase transitions allow reversible modification of the phononic band structure and mode switching. As example in case, the crystallization and melting of poly(vinylidene difluoride) inside AAO was investigated.
First Principles Calculations for X-ray Resonant Spectra and Elastic Properties
International Nuclear Information System (INIS)
Yongbin Lee
2006-01-01
In this thesis, we discuss applications of first principles methods to x-ray resonant spectra and elastic properties calculation. We start with brief reviews about theoretical background of first principles methods, such as density functional theory, local density approximation (LDA), LDA+U, and the linear augmented plane wave (LAPW) method to solve Kohn-Sham equations. After that we discuss x-ray resonant scattering (XRMS), x-ray magnetic circular dichroism (XMCD) and the branching problem in the heavy rare earths Ledges. In the last chapter we discuss the elastic properties of the second hardest material AlMgB 14
Longitudinally Vibrating Elastic Rods with Locally and Non-Locally Reacting Viscous Dampers
Directory of Open Access Journals (Sweden)
Şefaatdin Yüksel
2005-01-01
Full Text Available Eigencharacteristics of a longitudinally vibrating elastic rod with locally and non-locally reacting damping are analyzed. The rod is considered as a continuous system and complex eigenfrequencies are determined as solution of a characteristic equation. The variation of the damping ratios with respect to damper locations and damping coefficients for the first four eigenfrequencies are obtained. It is shown that at any mode of locally or non-locally damped elastic rod, the variation of damping ratio with damper location is linearly proportional to absolute value of the mode shape of undamped system. It is seen that the increasing damping coefficient does not always increase the damping ratio and there are optimal values for the damping ratio. Optimal values for external damping coefficients of viscous dampers and locations of the dampers are presented.
Lubineau, Gilles
2015-03-01
We propose a domain decomposition formalism specifically designed for the identification of local elastic parameters based on full-field measurements. This technique is made possible by a multi-scale implementation of the constitutive compatibility method. Contrary to classical approaches, the constitutive compatibility method resolves first some eigenmodes of the stress field over the structure rather than directly trying to recover the material properties. A two steps micro/macro reconstruction of the stress field is performed: a Dirichlet identification problem is solved first over every subdomain, the macroscopic equilibrium is then ensured between the subdomains in a second step. We apply the method to large linear elastic 2D identification problems to efficiently produce estimates of the material properties at a much lower computational cost than classical approaches.
Homogenized Elastic Properties of Graphene for Small Deformations
Directory of Open Access Journals (Sweden)
Jurica Sorić
2013-09-01
Full Text Available In this paper, we provide the quantification of the linear and non-linear elastic mechanical properties of graphene based upon the judicious combination of molecular mechanics simulation results and homogenization methods. We clarify the influence on computed results by the main model features, such as specimen size, chirality of microstructure, the effect of chosen boundary conditions (imposed displacement versus force and the corresponding plane stress transformation. The proposed approach is capable of explaining the scatter of the results for computed stresses, energy and stiffness and provides the bounds on graphene elastic properties, which are quite important in modeling and simulation of the virtual experiments on graphene-based devices.
Low-frequency elastic vibrations localized near fracture in solid
International Nuclear Information System (INIS)
Kosevich, Yu.A.; Syrkin, E.S.
1994-11-01
We propose a consistent macroscopic description of the thermodynamic and dynamical properties of two-dimensional surface layers on the interface between two crystals or between different media. Such description enables one to elucidate the effect of two-dimensional defects (fracture) on the frequency, dispersion and polarization characteristics of surface waves and scattered on two-dimensional defects bulk waves of various nature, starting from rather general assumptions and without using of the microscopic models of surface or interface layers. A new thermodynamic variable for two-dimensional defect with an internal dynamical degree of freedom is introduced. The coupled long-wavelength and low-frequency equations of motion of the defect layer are obtained as a set of nontraditional boundary conditions for the bulk equations of the theory of elasticity. New types of surface and pseudo-surface (resonance) waves caused by two-dimensional absorbed or segregated layers with different strength of bonding with elastic substrate are analyzed. (author). 31 refs, 4 figs
Elastic properties of synthetic materials for soft tissue modeling
International Nuclear Information System (INIS)
Mansy, H A; Grahe, J R; Sandler, R H
2008-01-01
Mechanical models of soft tissue are useful for studying vibro-acoustic phenomena. They may be used for validating mathematical models and for testing new equipment and techniques. The objective of this study was to measure density and visco-elastic properties of synthetic materials that can be used to build such models. Samples of nine different materials were tested under dynamic (0.5 Hz) compressive loading conditions. The modulus of elasticity of the materials was varied, whenever possible, by adding a softener during manufacturing. The modulus was measured over a nine month period to quantify the effect of ageing and softener loss on material properties. Results showed that a wide range of the compression elasticity modulus (10 to 1400 kPa) and phase (3.5 0 -16.7 0 ) between stress and strain were possible. Some materials tended to exude softener over time, resulting in a weight loss and elastic properties change. While the weight loss under normal conditions was minimal in all materials (<3% over nine months), loss under accelerated weight-loss conditions can reach 59%. In the latter case an elasticity modulus increase of up to 500% was measured. Key advantages and limitations of candidate materials were identified and discussed
Size dependence of elastic mechanical properties of nanocrystalline aluminum
Energy Technology Data Exchange (ETDEWEB)
Xu, Wenwu; Dávila, Lilian P., E-mail: ldavila@ucmerced.edu
2017-04-24
The effect of grain size on the elastic mechanical properties of nanocrystalline pure metal Al is quantified by molecular dynamics simulation method. In this work, the largest nanocrystalline Al sample has a mean grain size of 29.6 nm and contains over 100 millions atoms in the modeling system. The simulation results show that the elastic properties including elastic modulus and ultimate tensile strength of nanocrystalline Al are relatively insensitive to the variation of mean grain size above 13 nm yet they become distinctly grain size dependent below 13 nm. Moreover, at a grain size <13 nm, the elastic modulus decreases monotonically with decreasing grain size while the ultimate tensile strength of nanocrystalline Al initially decreases with the decrease of the grain size down to 9 nm and then increases with further reduction of grain size. The increase of ultimate tensile strength below 9 nm is believed to be a result of an extended elasticity in the ultrafine grain size nanocrystalline Al. This study can facilitate the prediction of varied mechanical properties for similar nanocrystalline materials and even guide testing and fabrication schemes of such materials.
Permeability and elastic properties of cracked glass under pressure
Ougier-Simonin, A.; GuéGuen, Y.; Fortin, J.; Schubnel, A.; Bouyer, F.
2011-07-01
Fluid flow in rocks is allowed through networks of cracks and fractures at all scales. In fact, cracks are of high importance in various applications ranging from rock elastic and transport properties to nuclear waste disposal. The present work aims at investigating thermomechanical cracking effects on elastic wave velocities, mechanical strength, and permeability of cracked glass under pressure. We performed the experiments on a triaxial cell at room temperature which allows for independent controls of the confining pressure, the axial stress, and pore pressure. We produced cracks in original borosilicate glass samples with a reproducible method (thermal treatment with a thermal shock of 300°C). The evolution of the elastic and transport properties have been monitored using elastic wave velocity sensors, strain gage, and flow measurements. The results obtained evidence for (1) a crack family with identified average aspect ratio and crack aperture, (2) a very small permeability which decreases as a power (exponential) function of pressure, and depends on (3) the crack aperture cube. We also show that permeability behavior of a cracked elastic brittle solid is reversible and independent of the fluid nature. Two independent methods (permeability and elastic wave velocity measurements) give these consistent results. This study provides data on the mechanical and transport properties of an almost ideal elastic brittle solid in which a crack population has been introduced. Comparisons with similar data on rocks allow for drawing interesting conclusions. Over the timescale of our experiments, our results do not provide any data on stress corrosion, which should be considered in further study.
Elastic properties of various ceramic materials
International Nuclear Information System (INIS)
Zimmermann, H.
1992-09-01
The Young's modulus and the Poisson's ratio of various ceramics have been investigated at room temperature and compared with data from the literature. The ceramic materials investigated are Al 2 O 3 , Al 2 O 3 -ZrO 2 , MgAl 2 O 4 , LiAlO 2 , Li 2 SiO 3 , Li 4 SiO 4 , UO 2 , AlN, SiC, B 4 C, TiC, and TiB 2 . The dependence of the elastic moduli on porosity and temperature have been reviewed. Measurements were also performed on samples of Al 2 O 3 , AlN, and SiC, which had been irradiated to maximum neutron fluences of 1.6.10 26 n/m 2 (E>0.1 MeV) at different temperatures. The Young's modulus is nearly unaffected at fluences up to about 4.10 24 n/m 2 . However, it decreases with increasing neutron fluence and seems to reach a saturation value depending upon the irradiation temperature. The reduction of the Young's modulus is lowest in SiC. (orig.) [de
Atomistic calculations of interface elastic properties in noncoherent metallic bilayers
International Nuclear Information System (INIS)
Mi Changwen; Jun, Sukky; Kouris, Demitris A.; Kim, Sung Youb
2008-01-01
The paper describes theoretical and computational studies associated with the interface elastic properties of noncoherent metallic bicrystals. Analytical forms of interface energy, interface stresses, and interface elastic constants are derived in terms of interatomic potential functions. Embedded-atom method potentials are then incorporated into the model to compute these excess thermodynamics variables, using energy minimization in a parallel computing environment. The proposed model is validated by calculating surface thermodynamic variables and comparing them with preexisting data. Next, the interface elastic properties of several fcc-fcc bicrystals are computed. The excess energies and stresses of interfaces are smaller than those on free surfaces of the same crystal orientations. In addition, no negative values of interface stresses are observed. Current results can be applied to various heterogeneous materials where interfaces assume a prominent role in the systems' mechanical behavior
Anisotropy in elastic properties of lithium sodium sulphate ...
Indian Academy of Sciences (India)
Anisotropy in elastic properties of lithium sodium sulphate hexahydrate single crystal—An ultrasonic study. GEORGE VARUGHESE. ,∗. , A S KUMAR†, J PHILIP†† and GODFREY LOUIS#. Department of Physics, Catholicate College, Pathanamthitta 689 648, India. †SPAP, M.G. University, Kottayam 686 560, India. ††STIC ...
Erratum to: Elastic and piezoelectric properties, sound velocity and ...
Indian Academy of Sciences (India)
Erratum to: Elastic and piezoelectric properties, sound velocity and Debye temperature of (B3) BBi compound under pressure. S DAOUD1,∗, N BIOUD2 and N LEBGAA2. 1Faculté des Sciences et de la Technologie, Université de Bordj Bou Arreridj, 34000, Algeria. 2Laboratoire d'Optoélectronique & Composants, Université ...
Structural, elastic, electronic and optical properties of bi-alkali ...
Indian Academy of Sciences (India)
The structural parameters, elastic constants, electronic and optical properties of the bi-alkali ... and efficient method for the calculation of the ground-state ... Figure 2. Optimization curve (E–V) of the bi-alkali antimonides: (a) Na2KSb, (b) Na2RbSb, (c) Na2CsSb, .... ical shape of the charge distributions in the contour plots.
Atomistic simulation of the structural and elastic properties of ...
Indian Academy of Sciences (India)
experimental data and previous theoretical results, showing no phase transition ... and theoretical [2,9–11] studies have been dedicated to deter- ..... [33] introduced a simple relationship that empirically links the plastic properties of materials with their elastic moduli. The shear modulus G represents the resistance to plastic.
Anomalous structural changes and elastic properties of bismuth oxide superconductors
International Nuclear Information System (INIS)
He, Y.S.; Xiang, J.; Chang, F.G.; Zhang, J.C.; He, A.S.; Wang, H.; Gu, B.L.
1989-01-01
Ultrasonic measurement revealed that there are anomalous structural changes near 200 K in single 2212 or 2223 phase samples of Bi(Pb)-Sr-Ca-Cu-O. Detailed study showed such anomalous changes are isothermal-like processes and have a characteristics of second order phase transition, accompanying with increases in lattice constants. The elastic properties of these ceramics and related systems are discussed
Energy Technology Data Exchange (ETDEWEB)
Wagner, Ryan, E-mail: rbwagner@purdue.edu [School of Mechanical Engineering, Purdue University, West Lafayette (United States); Brick Nanotechnology Center, Purdue University, West Lafayette (United States); Pittendrigh, Barry R. [Department of Entomology, University of Illinois, Champaign (United States); Raman, Arvind, E-mail: raman@purdue.edu [School of Mechanical Engineering, Purdue University, West Lafayette (United States); Brick Nanotechnology Center, Purdue University, West Lafayette (United States)
2012-10-15
Highlights: Black-Right-Pointing-Pointer We studied the wing membrane of Drosophila melanogaster with atomic force microscopy. Black-Right-Pointing-Pointer We report the structure, elasticity, and adhesion on the wing membrane in air and nitrogen environments. Black-Right-Pointing-Pointer Results provide insight into the nature of the wing membrane enabling the development of biomimetic surface and micro air vehicles. - Abstract: Insect wings have a naturally occurring, complex, functional, hierarchical microstructure and nanostructure, which enable a remarkably water-resistant and self-cleaning surface. Insect wings are used as a basis for engineering biomimetic materials; however, the material properties of these nanostructures such as local elastic modulus and adhesion are poorly understood. We studied the wings of the Canton-S strain of Drosophila melanogaster (hereafter referred to as Drosophila) with atomic force microscopy (AFM) to quantify the local material properties of Drosophila wing surface nanostructures. The wings are found to have a hierarchical structure of 10-20 {mu}m long, 0.5-1 {mu}m diameter hair, and at a much smaller scale, 100 nm diameter and 30-60 nm high bumps. The local properties of these nanoscale bumps were studied under ambient and dry conditions with force-volume AFM. The wing membrane was found to have a elastic modulus on the order of 1000 MPa and the work of adhesion between the probe and wing membrane surface was found to be on the order of 100 mJ/m{sup 2}, these properties are the same order of magnitude as common thermoplastic polymers such as polyethylene. The difference in work of adhesion between the nanoscale bump and membrane does not change significantly between ambient (relative humidity of 30%) or dry conditions. This suggests that the nanoscale bumps and the surrounding membrane are chemically similar and only work to increase hydrophobicity though surface roughening or the geometric lotus effect.
International Nuclear Information System (INIS)
Wagner, Ryan; Pittendrigh, Barry R.; Raman, Arvind
2012-01-01
Highlights: ► We studied the wing membrane of Drosophila melanogaster with atomic force microscopy. ► We report the structure, elasticity, and adhesion on the wing membrane in air and nitrogen environments. ► Results provide insight into the nature of the wing membrane enabling the development of biomimetic surface and micro air vehicles. - Abstract: Insect wings have a naturally occurring, complex, functional, hierarchical microstructure and nanostructure, which enable a remarkably water-resistant and self-cleaning surface. Insect wings are used as a basis for engineering biomimetic materials; however, the material properties of these nanostructures such as local elastic modulus and adhesion are poorly understood. We studied the wings of the Canton-S strain of Drosophila melanogaster (hereafter referred to as Drosophila) with atomic force microscopy (AFM) to quantify the local material properties of Drosophila wing surface nanostructures. The wings are found to have a hierarchical structure of 10–20 μm long, 0.5–1 μm diameter hair, and at a much smaller scale, 100 nm diameter and 30–60 nm high bumps. The local properties of these nanoscale bumps were studied under ambient and dry conditions with force-volume AFM. The wing membrane was found to have a elastic modulus on the order of 1000 MPa and the work of adhesion between the probe and wing membrane surface was found to be on the order of 100 mJ/m 2 , these properties are the same order of magnitude as common thermoplastic polymers such as polyethylene. The difference in work of adhesion between the nanoscale bump and membrane does not change significantly between ambient (relative humidity of 30%) or dry conditions. This suggests that the nanoscale bumps and the surrounding membrane are chemically similar and only work to increase hydrophobicity though surface roughening or the geometric lotus effect.
Elastic properties of rigid fiber-reinforced composites
Chen, J.; Thorpe, M. F.; Davis, L. C.
1995-05-01
We study the elastic properties of rigid fiber-reinforced composites with perfect bonding between fibers and matrix, and also with sliding boundary conditions. In the dilute region, there exists an exact analytical solution. Around the rigidity threshold we find the elastic moduli and Poisson's ratio by decomposing the deformation into a compression mode and a rotation mode. For perfect bonding, both modes are important, whereas only the compression mode is operative for sliding boundary conditions. We employ the digital-image-based method and a finite element analysis to perform computer simulations which confirm our analytical predictions.
Elastic and Mechanical Properties of the MAX Phases
Barsoum, Michel W.; Radovic, Miladin
2011-08-01
The more than 60 ternary carbides and nitrides, with the general formula Mn+1AXn—where n = 1, 2, or 3; M is an early transition metal; A is an A-group element (a subset of groups 13-16); and X is C and/or N—represent a new class of layered solids, where Mn+1Xn layers are interleaved with pure A-group element layers. The growing interest in the Mn+1AXn phases lies in their unusual, and sometimes unique, set of properties that can be traced back to their layered nature and the fact that basal dislocations multiply and are mobile at room temperature. Because of their chemical and structural similarities, the MAX phases and their corresponding MX phases share many physical and chemical properties. In this paper we review our current understanding of the elastic and mechanical properties of bulk MAX phases where they differ significantly from their MX counterparts. Elastically the MAX phases are in general quite stiff and elastically isotropic. The MAX phases are relatively soft (2-8 GPa), are most readily machinable, and are damage tolerant. Some of them are also lightweight and resistant to thermal shock, oxidation, fatigue, and creep. In addition, they behave as nonlinear elastic solids, dissipating 25% of the mechanical energy during compressive cycling loading of up to 1 GPa at room temperature. At higher temperatures, they undergo a brittle-to-plastic transition, and their mechanical behavior is a strong function of deformation rate.
The first principles study of elastic and thermodynamic properties of ZnSe
Khatta, Swati; Kaur, Veerpal; Tripathi, S. K.; Prakash, Satya
2018-05-01
The elastic and thermodynamic properties of ZnSe are investigated using thermo_pw package implemented in Quantum espresso code within the framework of density functional theory. The pseudopotential method within the local density approximation is used for the exchange-correlation potential. The physical parameters of ZnSe bulk modulus and shear modulus, anisotropy factor, Young's modulus, Poisson's ratio, Pugh's ratio and Frantsevich's ratio are calculated. The sound velocity and Debye temperature are obtained from elastic constant calculations. The Helmholtz free energy and internal energy of ZnSe are also calculated. The results are compared with available theoretical calculations and experimental data.
Linear elastic properties derivation from microstructures representative of transport parameters.
Hoang, Minh Tan; Bonnet, Guy; Tuan Luu, Hoang; Perrot, Camille
2014-06-01
It is shown that three-dimensional periodic unit cells (3D PUC) representative of transport parameters involved in the description of long wavelength acoustic wave propagation and dissipation through real foam samples may also be used as a standpoint to estimate their macroscopic linear elastic properties. Application of the model yields quantitative agreement between numerical homogenization results, available literature data, and experiments. Key contributions of this work include recognizing the importance of membranes and properties of the base material for the physics of elasticity. The results of this paper demonstrate that a 3D PUC may be used to understand and predict not only the sound absorbing properties of porous materials but also their transmission loss, which is critical for sound insulation problems.
Elastic properties of ultrathin diamond/AlN membranes
International Nuclear Information System (INIS)
Zuerbig, V.; Hees, J.; Pletschen, W.; Sah, R.E.; Wolfer, M.; Kirste, L.; Heidrich, N.; Nebel, C.E.; Ambacher, O.; Lebedev, V.
2014-01-01
Nanocrystalline diamond- (NCD) and AlN-based ultrathin single layer and bilayer membranes are investigated towards their mechanical properties. It is shown that chemo-mechanical polishing and heavy boron doping of NCD thin films do not impact the elastic properties of NCD layers as revealed by negligible variations of the NCD Young's modulus (E). In addition, it is demonstrated that the combination of NCD elastic layer and AlN piezo-actuator is highly suitable for the fabrication of mechanically stable ultrathin membranes in comparison to AlN single layer membranes. The elastic parameters of NCD/AlN heterostructures are mainly determined by the outstanding high Young's modulus of NCD (E = 1019 ± 19 GPa). Such ultrathin unimorph membranes allow for fabrication of piezo-actuated AlN/NCD microlenses with tunable focus length. - Highlights: • Mechanical properties of nanocrystalline diamond (NCD) and AlN circular membranes • No influence of polishing of NCD thin films on the mechanical properties of NCD • No influence of heavy boron-doping on the mechanical properties of NCD • Demonstration of mechanically stable piezo-actuated NCD/AlN membranes • Reported performance of AlN/NCD microlenses with adjustable focus length
Tyumentsev, A. N.; Ditenberg, I. A.; Sukhanov, I. I.
2018-02-01
In the zones of strain localization in the region of elastic distortions and nanodipoles of partial disclinations representing the defects of elastically deformed medium, a theoretical analysis of the elastically stressed state and the energy of these defects, including the cases of their transformation into more complex ensembles of interrelated disclinations, is performed. Using the analytical results, the mechanisms of strain localization are discussed in the stages of nucleation and propagation of the bands of elastic and plastic strain localization formed in these zones (including the cases of nanocrystalline structure formation).
A micromechanics model of the elastic properties of human dentine
Energy Technology Data Exchange (ETDEWEB)
Kinney, J. H. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Balooch, M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Marshall, G. W. [Univ. of California, San Francisco, CA (United States). Dept. of Restorative Dentistry; Marshall, S. J. [Univ. of California, San Francisco, CA (United States). Dept. of Restorative Dentistry
1999-10-01
A generalized self-consistent model of cylindrical inclusions in a homogeneous and isotropic matrix phase was used to study the effects of tubule orientation on the elastic properties of dentin. Closed form expressions for the five independent elastic constants of dentin were derived in terms of tubule concentration, and the Young's moduli and Poisson ratios of peri- and intertubular dentin. An atomic force microscope (AFM) indentation technique determined the Young's moduli of the peri- and intertubular dentin as approximately 30 GPa and 15 GPa, respectively. Over the natural variation in tubule density found in dentin, there was only a slight variation in the axial and transverse shear moduli with position in the tooth, and there was no measurable effect of tubule orientation. We conclude that tubule orientation has no appreciable effect on the elastic behavior of normal dentin, and that the elastic properties of healthy dentin can be modeled as an isotropic continuum with a Young's modulus of approximately 16 GPa and a shear modulus of 6.2 GPa.
Structural phase transition and elastic properties of mercury chalcogenides
Energy Technology Data Exchange (ETDEWEB)
Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com [School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India); Shriya, S. [School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria)
2012-08-15
Pressure induced structural transition and elastic properties of ZnS-type (B3) to NaCl-type (B1) structure in mercury chalcogenides (HgX; X = S, Se and Te) are presented. An effective interionic interaction potential (EIOP) with long-range Coulomb, as well charge transfer interactions, Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbor ions and van der Waals interactions are considered. Emphasis is on the evaluation of the pressure dependent Poisson's ratio {nu}, the ratio R{sub BT/G} of B (bulk modulus) over G (shear modulus), anisotropy parameter, Shear and Young's modulus, Lame constant, Kleinman parameter, elastic wave velocity and thermodynamical property as Debye temperature. The Poisson's ratio behavior infers that Mercury chalcogenides are brittle in nature. To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of elastic and thermodynamical properties explicitly the ductile (brittle) nature of HgX and still awaits experimental confirmations. Highlights: Black-Right-Pointing-Pointer Vast volume discontinuity in phase diagram infers transition from ZnS to NaCl structure. Black-Right-Pointing-Pointer The shear elastic constant C{sub 44} is nonzero confirms the mechanical stability. Black-Right-Pointing-Pointer Pressure dependence of {theta}{sub D} infers the softening of lattice with increasing pressure. Black-Right-Pointing-Pointer Estimated bulk, shear and tetragonal moduli satisfied elastic stability criteria. Black-Right-Pointing-Pointer In both B3 and B1 phases, C{sub 11} and C{sub 12} increase linearly with pressure.
The Relationship between Elastic Properties and Shear Fabric in Clay-Rich Fault Gouge
Kenigsberg, A.; Saffer, D. M.; Riviere, J.; Ryan, K. L.; Marone, C.
2016-12-01
The low mechanical strength of major crustal faults remains a fundamental problem in geophysics and earthquake mechanics. Although both clay abundance and shear fabric are known as key controls on the frictional weakening of faults, the detailed links between fabric, elastic properties, composition, and fault strength remain poorly understood. This gap in information is in part because data are lacking to fully characterize the evolution of gouge microstructures and elastic properties during shearing. Here, we use seismic wave propagation to probe gouge ultrasonic and elastic properties, as a proxy for the development of shear fabrics. We report on a suite of direct shear experiments that include ultrasonic wave transmission to monitor compressional and shear wave velocities (Vp, Vs), during progressive shear of synthetic, clay-rich fault gouge. In order to better understand when and how clay grain alignment and nano-coatings begin to dominate the affect of shear fabric and local gouge density on elastic properties and shear strength, we studied a suite of synthetic gouges composed of Ca-montmorillonite and quartz ranging from 0-100% clay. Our laboratory experiments document friction coefficients (μ) ranging from 0.21 for gouges composed of 100% smectite to 0.62 for 100% quartz, with μ decreasing as clay content increases. We find that Vp and Vs increases as shear progresses and porosity decreases. Ongoing analyses of ultrasonic waves will assess variations of Vp, Vs, and elastic moduli throughout shear and as a function of gouge composition. We anticipate that these variations will be linked to formation of fabric elements observed via microstructural analysis, and will be indicative of whether quartz or clay is dominating how the fabrics form. Finally, we expect that clay content will be the dominant factor controlling shear fabric evolution and, consequently, the key control on the evolution of elastic properties with shear.
Elastic properties of sub-stoichiometric nitrogen ion implanted silicon
Energy Technology Data Exchange (ETDEWEB)
Sarmanova, M.F., E-mail: marina.sarmanova@iom-leipzig.de [Leibniz Institute of Surface Modification, D-04318 Leipzig (Germany); Karl, H. [University Augsburg, Institute of Physics, D-86135 Augsburg (Germany); Mändl, S.; Hirsch, D. [Leibniz Institute of Surface Modification, D-04318 Leipzig (Germany); Mayr, S.G.; Rauschenbach, B. [Leibniz Institute of Surface Modification, D-04318 Leipzig (Germany); University Leipzig, Institute for Experimental Physics II, D-04103 Leipzig (Germany)
2015-04-15
Elastic properties of sub-stoichiometric nitrogen implanted silicon were measured with nanometer-resolution using contact resonance atomic force microscopy (CR-AFM) as function of ion fluence and post-annealing conditions. The determined range of indentation moduli was between 100 and 180 GPa depending on the annealing duration and nitrogen content. The high indentation moduli can be explained by formation of Si–N bonds, as verified by X-ray photoelectron spectroscopy.
Elastic properties of liquid and solid argon in nanopores
International Nuclear Information System (INIS)
Schappert, Klaus; Pelster, Rolf
2013-01-01
We have measured sorption isotherms and determined the intrinsic longitudinal elastic modulus β Ar,ads of nanoconfined material via ultrasonic measurements combined with a special effective medium analysis. In the liquid regime the adsorbate only contributes to the measured effective properties when the pores are completely filled and the modulus is bulklike. At partial fillings its contribution is cancelled out by the high compressibility of the vapour phase. In contrast, at lower temperatures frozen argon as well as underlying liquid surface layers cause a linear increase of the effective longitudinal modulus upon filling. During sorption the contribution of the liquid surface layers near the pore wall β Ar,surf increases with the thickness of the solid layers reaching the bulk value β Ar,liquid only in the limit of complete pore filling. We interpret this effect as due to the gradual stiffening of the solid argon membrane. The measurements and their analysis show that longitudinal ultrasonic waves are well suited to the study of the elastic properties and liquid–solid phase transitions in porous systems. This method should also help to detect the influence of nanoconfinement on elastic properties in further research. (paper)
An H(∞) approach for elasticity properties reconstruction.
Liu, Huafeng; Hu, Hongjie; Sinusas, Albert J; Shi, Pengcheng
2012-01-01
Quantification of object elasticity properties has significant technical implications as well as important practical applications, such as medical disease diagnosis. In general, given noisy measurements on the kinematic states of the objects from imaging data, the aim is to recover the elasticity parameters for assumed material constitutive models of the objects. The implementation is complicated caused by the large dimensionality of the parameters. Various versions of the least-square (LS) methods have been widely used, which, however, do not perform well under reasonably realistic levels of disturbances. Another popular strategy, based on the extended Kalman filter (EKF), is also far from optimal and subject to divergence if either the initializations are poor or the noises are not Gaussian. In this paper, the authors propose a robust system identification paradigm for the quantitative analysis of object elasticity. It is derived and extended from the H(∞) filtering principles and is particularly powerful for real-world situations where the types and levels of the disturbances are unknown. Using synthetic data, the authors investigate the sensitivity of the strategies toward different types (Gaussian and Poisson) and levels of noises, as well as various initializations. The experimental results show consistently superior performance of the proposed method over the LS and EKF algorithms in reliably identifying object elastic modulus distributions. Results from phase contrast imaging data of canine hearts and human MRI data are also presented, which demonstrate the power of the framework.
Emergent Percolation Length and Localization in Random Elastic Networks
Directory of Open Access Journals (Sweden)
Ariel Amir
2013-06-01
Full Text Available We study, theoretically and numerically, a minimal model for phonons in a disordered system. For sufficient disorder, the vibrational modes of this classical system can become Anderson localized, yet this problem has received significantly less attention than its electronic counterpart. We find rich behavior in the localization properties of the phonons as a function of the density, frequency, and spatial dimension. We use a percolation analysis to argue for a Debye spectrum at low frequencies for dimensions higher than one, and for a localization-delocalization transition (at a critical frequency above two dimensions. We show that in contrast to the behavior in electronic systems, the transition exists for arbitrarily large disorder, albeit with an exponentially small critical frequency. The structure of the modes reflects a divergent percolation length that arises from the disorder in the springs without being explicitly present in the definition of our model. Within the percolation approach, we calculate the speed of sound of the delocalized modes (phonons, which we corroborate with numerics. We find the critical frequency of the localization transition at a given density and find good agreement of these predictions with numerical results using a recursive Green-function method that was adapted for this problem. The connection of our results to recent experiments on amorphous solids is discussed.
Quantitative measurement of local elasticity of SiOx film by atomic force acoustic microscopy
International Nuclear Information System (INIS)
Cun-Fu, He; Gai-Mei, Zhang; Bin, Wu
2010-01-01
In this paper the elastic properties of SiO x film are investigated quantitatively for local fixed point and qualitatively for overall area by atomic force acoustic microscopy (AFAM) in which the sample is vibrated at the ultrasonic frequency while the sample surface is touched and scanned with the tip contacting the sample respectively for fixed point and continuous measurements. The SiO x films on the silicon wafers are prepared by the plasma enhanced chemical vapour deposition (PECVD). The local contact stiffness of the tip-SiO x film is calculated from the contact resonance spectrum measured with the atomic force acoustic microscopy. Using the reference approach, indentation modulus of SiO x film for fixed point is obtained. The images of cantilever amplitude are also visualized and analysed when the SiO x surface is excited at a fixed frequency. The results show that the acoustic amplitude images can reflect the elastic properties of the sample. (classical areas of phenomenology)
Directory of Open Access Journals (Sweden)
Jessamine P Winer
2009-07-01
Full Text Available Most tissue cells grown in sparse cultures on linearly elastic substrates typically display a small, round phenotype on soft substrates and become increasingly spread as the modulus of the substrate increases until their spread area reaches a maximum value. As cell density increases, individual cells retain the same stiffness-dependent differences unless they are very close or in molecular contact. On nonlinear strain-stiffening fibrin gels, the same cell types become maximally spread even when the low strain elastic modulus would predict a round morphology, and cells are influenced by the presence of neighbors hundreds of microns away. Time lapse microscopy reveals that fibroblasts and human mesenchymal stem cells on fibrin deform the substrate by several microns up to five cell lengths away from their plasma membrane through a force limited mechanism. Atomic force microscopy and rheology confirm that these strains locally and globally stiffen the gel, depending on cell density, and this effect leads to long distance cell-cell communication and alignment. Thus cells are acutely responsive to the nonlinear elasticity of their substrates and can manipulate this rheological property to induce patterning.
Magnetic and elastic properties of the antiferromagnet uranium mononitride
International Nuclear Information System (INIS)
Van Doorn, C.F.
1976-10-01
The magnetic and elastic properties of antiferromagnetic uranium mononitride single crystals are studied in the thesis from the measurements of the temperature dependences of the magnetic susceptibility, electrical resistivity and elastic constants. The elastic constants C 11 , C 12 and C 44 were determined in the temperature interval 4 to 300 K by ultrasonic measurements of the five possible wave velocities in the [100] and [110] directions. A test for internal consistency was also made. A dip of about 9 percent occurs in C 11 at a temperature of 5 to 6 K lower than the Neel temperature T(N) (equals about 53 K). Starting at T(N), a renormalization in C 44 is proportional to the square of the sublattice magnetization also occurs. Both these results agree with model calculations which include spin-phonon interactions. The investigation of this anomaly was extended by measuring the electrical resistivity of a sample cut from the same crystal as that on which the elasticity was measured. No anomalous behavior was observed at the temperature where C 11 displays its anomaly. However, a discontinuity in the temperature derivative of the resistance was found at T(N). The possible effect of a magnetic field on the resistivity, as well as on the elasticity, was investigated without any measurable effect. The magnetic susceptibility was measured with a Foner magnetometer between 4 and 1 000 K. It was found that above the Neel temperature the paramagnetic susceptibility followed a revised Curie-Weiss law. In an attempt to ascertain the ionic state of the 5f-uranium ion in UN, use was made of the experimentally determined Weiss constant, spin disorder resistivity and Knight shift. A calculation was made that gave a good representation of the ratio of the experimental susceptibilities along the [100] and [110] directions in the ordered region [af
Elastic properties of LaSnxNi5-x compounds
International Nuclear Information System (INIS)
Yeheskel, O.; Nattrass, C.E.; Leisure, R.G.; Jacob, I.; Bowman, R.C. Jr.
2004-01-01
Ultrasonic methods were used to measure the room-temperature elastic moduli of polycrystalline LaSn x Ni 5-x compounds for 0≤x≤0.5. These materials are of great importance for their hydrogen storage properties. The samples, prepared by a hot isostatic pressing method, had near-theoretical densities with calculated porosities ranging from 0 to 1.5%. The porosity-corrected moduli decreased with increasing x. Poisson's ratio was approximately constant at 0.314 for all the compounds. The Debye temperature, calculated from the RT polycrystalline moduli, decreased from 359 to 344 K as x increased from 0 to 0.5. The results were used to calculate the elastic interaction energy of an interstitial hydrogen atom with the strain fields of all the other interstitial hydrogen. This energy was in turn used to calculate the critical temperature below which phase separation occurs in LaM x Ni 5-x H y compounds (M=Sn or Al). It was found that the critical temperature decreases with increasing x, confirming in a more general way a conclusion drawn for a specific case from earlier thermodynamic measurements. It is suggested that the lowering of the critical temperature plays a role in limiting the width of the plateaus in pressure-composition isotherms for the two-phase regions of these compounds. This suggestion implies a relation between the elastic properties and the maximum hydrogen capacity
Theoretical study of the elastic properties of titanium nitride
Institute of Scientific and Technical Information of China (English)
Jingdong CHEN; Yinglu ZHAO; Benhai YU; Chunlei WANG; Deheng SHI
2009-01-01
The equilibrium lattice parameter, relative volume V/Vo, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio plane-wave pseudopotential (PW-PP) method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs func-tions.
Theoretical study of elastic, mechanical and thermodynamic properties of MgRh intermetallic compound
Directory of Open Access Journals (Sweden)
S. Boucetta
2014-03-01
Full Text Available In the last years, Magnesium alloys are known to be of great technological importance and high scientific interest. In this work, density functional theory plane-wave pseudo potential method, with local density approximation (LDA and generalized gradient approximation (GGA are used to perform first-principles quantum mechanics calculations in order to investigate the structural, elastic and mechanical properties of the intermetallic compound MgRh with a CsCl-type structure. Comparison of the calculated equilibrium lattice constant and experimental data shows good agreement. The elastic constants were determined from a linear fit of the calculated stress–strain function according to Hooke's law. From the elastic constants, the bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio σ, anisotropy factor A and the ratio B/G for MgRh compound are obtained. The sound velocities and Debye temperature are also predicted from elastic constants. Finally, the linear response method has been used to calculate the thermodynamic properties. The temperature dependence of the enthalpy H, free energy F, entropy S, and heat capacity at constant volume Cv of MgRh crystal in a quasi-harmonic approximation have been obtained from phonon density of states and discussed for the first report. This is the first quantitative theoretical prediction of these properties.
Determination of prestress and elastic properties of virus capsids
Aggarwal, Ankush
2018-03-01
Virus capsids are protein shells that protect the virus genome, and determination of their mechanical properties has been a topic of interest because of their potential use in nanotechnology and therapeutics. It has been demonstrated that stresses exist in virus capsids, even in their equilibrium state, due to their construction. These stresses, termed "prestresses" in this study, closely affect the capsid's mechanical behavior. Three methods—shape-based metric, atomic force microscope indentation, and molecular dynamics—have been proposed to determine the capsid elastic properties without fully accounting for prestresses. In this paper, we theoretically analyze the three methods used for mechanical characterization of virus capsids and numerically investigate how prestresses affect the capsid's mechanical properties. We consolidate all the results and propose that by using these techniques collectively, it is possible to accurately determine both the mechanical properties and prestresses in capsids.
Elastic Properties and Enhanced Piezoelectric Response at Morphotropic Phase Boundaries
Directory of Open Access Journals (Sweden)
Francesco Cordero
2015-12-01
Full Text Available The search for improved piezoelectric materials is based on the morphotropic phase boundaries (MPB between ferroelectric phases with different crystal symmetry and available directions for the spontaneous polarization. Such regions of the composition x − T phase diagrams provide the conditions for minimal anisotropy with respect to the direction of the polarization, so that the polarization can easily rotate maintaining a substantial magnitude, while the near verticality of the TMPB(x boundary extends the temperature range of the resulting enhanced piezoelectricity. Another consequence of the quasi-isotropy of the free energy is a reduction of the domain walls energies, with consequent formation of domain structures down to nanoscale. Disentangling the extrinsic and intrinsic contributions to the piezoelectricity in such conditions requires a high level of sophistication from the techniques and analyses for studying the structural, ferroelectric and dielectric properties. The elastic characterization is extremely useful in clarifying the phenomenology and mechanisms related to ferroelectric MPBs. The relationship between dielectric, elastic and piezoelectric responses is introduced in terms of relaxation of defects with electric dipole and elastic quadrupole, and extended to the response near phase transitions in the framework of the Landau theory. An account is provided of the anelastic experiments, from torsional pendulum to Brillouin scattering, that provided new important information on ferroelectric MPBs, including PZT, PMN-PT, NBT-BT, BCTZ, and KNN-based systems.
Elastic Properties and Enhanced Piezoelectric Response at Morphotropic Phase Boundaries
Cordero, Francesco
2015-01-01
The search for improved piezoelectric materials is based on the morphotropic phase boundaries (MPB) between ferroelectric phases with different crystal symmetry and available directions for the spontaneous polarization. Such regions of the composition x−T phase diagrams provide the conditions for minimal anisotropy with respect to the direction of the polarization, so that the polarization can easily rotate maintaining a substantial magnitude, while the near verticality of the TMPBx boundary extends the temperature range of the resulting enhanced piezoelectricity. Another consequence of the quasi-isotropy of the free energy is a reduction of the domain walls energies, with consequent formation of domain structures down to nanoscale. Disentangling the extrinsic and intrinsic contributions to the piezoelectricity in such conditions requires a high level of sophistication from the techniques and analyses for studying the structural, ferroelectric and dielectric properties. The elastic characterization is extremely useful in clarifying the phenomenology and mechanisms related to ferroelectric MPBs. The relationship between dielectric, elastic and piezoelectric responses is introduced in terms of relaxation of defects with electric dipole and elastic quadrupole, and extended to the response near phase transitions in the framework of the Landau theory. An account is provided of the anelastic experiments, from torsional pendulum to Brillouin scattering, that provided new important information on ferroelectric MPBs, including PZT, PMN-PT, NBT-BT, BCTZ, and KNN-based systems. PMID:28793707
Hardrock Elastic Physical Properties: Birch's Seismic Parameter Revisited
Wu, M.; Milkereit, B.
2014-12-01
Identifying rock composition and properties is imperative in a variety of fields including geotechnical engineering, mining, and petroleum exploration, in order to accurately make any petrophysical calculations. Density is, in particular, an important parameter that allows us to differentiate between lithologies and estimate or calculate other petrophysical properties. It is well established that compressional and shear wave velocities of common crystalline rocks increase with increasing densities (i.e. the Birch and Nafe-Drake relationships). Conventional empirical relations do not take into account S-wave velocity. Physical properties of Fe-oxides and massive sulfides, however, differ significantly from the empirical velocity-density relationships. Currently, acquiring in-situ density data is challenging and problematic, and therefore, developing an approximation for density based on seismic wave velocity and elastic moduli would be beneficial. With the goal of finding other possible or better relationships between density and the elastic moduli, a database of density, P-wave velocity, S-wave velocity, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio was compiled based on a multitude of lab samples. The database is comprised of isotropic, non-porous metamorphic rock. Multi-parameter cross plots of the various elastic parameters have been analyzed in order to find a suitable parameter combination that reduces high density outliers. As expected, the P-wave velocity to S-wave velocity ratios show no correlation with density. However, Birch's seismic parameter, along with the bulk modulus, shows promise in providing a link between observed compressional and shear wave velocities and rock densities, including massive sulfides and Fe-oxides.
Numerical calculations of effective elastic properties of two cellular structures
International Nuclear Information System (INIS)
Tuncer, Enis
2005-01-01
Young's moduli of regular two-dimensional truss-like and eye-shaped structures are simulated using the finite element method. The structures are idealizations of soft polymeric materials used in ferro-electret applications. In the simulations, the length scales of the smallest representative units are varied, which changes the dimensions of the cell walls in the structures. A power-law expression with a quadratic as the exponent term is proposed for the effective Young's moduli of the systems as a function of the solid volume fraction. The data are divided into three regions with respect to the volume fraction: low, intermediate and high. The parameters of the proposed power-law expression in each region are later represented as a function of the structural parameters, the unit-cell dimensions. The expression presented can be used to predict a structure/property relationship in materials with similar cellular structures. The contribution of the cell-wall thickness to the elastic properties becomes significant at concentrations >0.15. The cell-wall thickness is the most significant factor in predicting the effective Young's modulus of regular cellular structures at high volume fractions of solid. At lower concentrations of solid, the eye-shaped structure yields a lower Young's modulus than a truss-like structure with similar anisotropy. Comparison of the numerical results with those of experimental data for poly(propylene) show good agreement regarding the influence of cell-wall thickness on elastic properties of thin cellular films
Adler, Thomas A.
1996-01-01
The invention pertains a method of determining elastic and plastic mechanical properties of ceramics, intermetallics, metals, plastics and other hard, brittle materials which fracture prior to plastically deforming when loads are applied. Elastic and plastic mechanical properties of ceramic materials are determined using spherical indenters. The method is most useful for measuring and calculating the plastic and elastic deformation of hard, brittle materials with low values of elastic modulus to hardness.
Electronic, elastic, acoustic and optical properties of cubic TiO2: A DFT approach
International Nuclear Information System (INIS)
Mahmood, Tariq; Cao, Chuanbao; Tahir, Muhammad; Idrees, Faryal; Ahmed, Maqsood; Tanveer, M.; Aslam, Imran; Usman, Zahid; Ali, Zulfiqar; Hussain, Sajad
2013-01-01
The electronic, elastic, acoustic and optical properties of cubic phases TiO 2 fluorite and pyrite are investigated using the first principles calculations. We have employed five different exchange–correlation functions within the local density and generalized gradient approximations using the ultrasoft plane wave pseudopotential method. The calculated band structures of cubic-TiO 2 elucidate that the TiO 2 fluorite and pyrite are direct and indirect semiconductors in contrast to the previous findings. From our studied properties such as bulk and shear moduli, elastic constants C 44 and Debye temperature for TiO 2 fluorite and pyrite, we infer that both the cubic phases are not superhard materials and the pyrite phase is harder than fluorite. The longitudinal and transversal acoustic wave speeds for both phases in the directions [100], [110] and [111] are determined using the pre-calculated elastic constants. In addition, we also calculate the optical properties such as dielectric function, absorption spectrum, refractive index and energy loss function using the pre-optimized structure. On the observation of optical properties TiO 2 fluorite phase turn out to be more photocatalytic than pyrite
Phase stability and elastic properties of Cr-V alloys
Gao, M. C.; Suzuki, Y.; Schweiger, H.; Doǧan, Ö. N.; Hawk, J.; Widom, M.
2013-02-01
V is the only element in the periodic table that forms a complete solid solution with Cr and thus is particularly important in alloying strategy to ductilize Cr. This study combines first-principles density functional theory calculations and experiments to investigate the phase stability and elastic properties of Cr-V binary alloys. The cluster expansion study reveals the formation of various ordered compounds at low temperatures that were not previously known. These compounds become unstable due to the configurational entropy of bcc solid solution as the temperature is increased. The elastic constants of ordered and disordered compounds are calculated at both T = 0 K and finite temperatures. The overall trends in elastic properties are in agreement with measurements using the resonant ultrasound spectroscopy method. The calculations predict that addition of V to Cr decreases both the bulk modulus and the shear modulus, and enhances the Poisson’s ratio, in agreement with experiments. Decrease in the bulk modulus is correlated to decrease in the valence electron density and increase in the lattice constant. An enhanced Poisson’s ratio for bcc Cr-V alloys (compared to pure Cr) is associated with an increased density of states at the Fermi level. Furthermore, the difference charge density in the bonding region in the (110) slip plane is highest for pure Cr and decreases gradually as V is added. The present calculation also predicts a negative Cauchy pressure for pure Cr, and it becomes positive upon alloying with V. The intrinsic ductilizing effect from V may contribute, at least partially, to the experimentally observed ductilizing phenomenon in the literature.
Phase stability and elastic properties of Cr-V alloys
Energy Technology Data Exchange (ETDEWEB)
Gao, M C; Suzuki, Y; Schweiger, H; Doğan, Ö N; Hawk, J; Widom, M
2013-01-23
V is the only element in the periodic table that forms a complete solid solution with Cr and thus is particularly important in alloying strategy to ductilize Cr. This study combines first-principles density functional theory calculations and experiments to investigate the phase stability and elastic properties of Cr–V binary alloys. The cluster expansion study reveals the formation of various ordered compounds at low temperatures that were not previously known. These compounds become unstable due to the configurational entropy of bcc solid solution as the temperature is increased. The elastic constants of ordered and disordered compounds are calculated at both T = 0 K and finite temperatures. The overall trends in elastic properties are in agreement with measurements using the resonant ultrasound spectroscopy method. The calculations predict that addition of V to Cr decreases both the bulk modulus and the shear modulus, and enhances the Poisson’s ratio, in agreement with experiments. Decrease in the bulk modulus is correlated to decrease in the valence electron density and increase in the lattice constant. An enhanced Poisson’s ratio for bcc Cr–V alloys (compared to pure Cr) is associated with an increased density of states at the Fermi level. Furthermore, the difference charge density in the bonding region in the (110) slip plane is highest for pure Cr and decreases gradually as V is added. The present calculation also predicts a negative Cauchy pressure for pure Cr, and it becomes positive upon alloying with V. The intrinsic ductilizing effect from V may contribute, at least partially, to the experimentally observed ductilizing phenomenon in the literature.
Stress fields and energy of disclination-type defects in zones of localized elastic distortions
Sukhanov, Ivan I.; Tyumentsev, Alexander N.; Ditenberg, Ivan A.
2016-11-01
This paper studies theoretically the elastically deformed state and analyzes deformation mechanisms in nanocrystals in the zones of localized elastic distortions and related disclination-type defects, such as dipole, quadrupole and multipole of partial disclinations. Significant differences in the energies of quadrupole and multipole configurations in comparison with nanodipole are revealed. The mechanism of deformation localization in the field of elastic distortions is proposed, which is a quasi-periodic sequence of formation and relaxation of various disclination ensembles with a periodic change in the energy of the defect.
Ultrasonic measurement of high burn-up fuel elastic properties
International Nuclear Information System (INIS)
Laux, D.; Despaux, G.; Augereau, F.; Attal, J.; Gatt, J.; Basini, V.
2006-01-01
The ultrasonic method developed for the evaluation of high burn-up fuel elastic properties is presented hereafter. The objective of the method is to provide data for fuel thermo-mechanical calculation codes in order to improve industrial nuclear fuel and materials or to design new reactor components. The need for data is especially crucial for high burn-up fuel modelling for which the fuel mechanical properties are essential and for which a wide range of experiments in MTR reactors and high burn-up commercial reactor fuel examinations have been included in programmes worldwide. To contribute to the acquisition of this knowledge the LAIN activity is developing in two directions. First one is development of an ultrasonic focused technique adapted to active materials study. This technique was used few years ago in the EdF laboratory in Chinon to assess the ageing of materials under irradiation. It is now used in a hot cell at ITU Karlsruhe to determine the elastic moduli of high burnup fuels from 0 to 110 GWd/tU. Some of this work is presented here. The second on going programme is related to the qualification of acoustic sensors in nuclear environments, which is of a great interest for all the methods, which work, in a hostile nuclear environment
Structural and elastic properties of InN nanowires
Energy Technology Data Exchange (ETDEWEB)
Quddus, Ehtesham B.; Wilson, Alina; Liu, Jie; Cai, Zhihua; Veereddy, Deepak; Tao, Xinyong; Li, Xiaodong; Koley, Goutam [Department of Electrical Engineering, University of South Carolina, Columbia, SC 29208 (United States); Webb, Richard A. [Department of Physics and Astronomy and USC Nanocenter, University of South Carolina, Columbia, SC 29208 (United States)
2012-04-15
Structural and elastic properties of InN nanowires (NWs) have been investigated. It was observed that the NWs bend spontaneously or upon meeting an obstacle in their growth path at angles that are multiples of 30 . Lithographically patterned trenches and barriers were found to influence the growth direction of the NWs, which depending on the angle of incidence, grew along the barrier or got deflected from it. Young's modulus of InN NWs, measured by three point bending method using a NW suspended across a trench, was found to be 266 GPa, which is in between the moduli of bulk and thin film InN. Overall, the InN NW properties were found to be very suitable for applications in nanoelectromechanical systems (NEMS) and sensors. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
An analysis of gasoline demand elasticities at the national and local levels in Mexico
Energy Technology Data Exchange (ETDEWEB)
Crotte, Amado [Mexican Ministry of Communications and Transport, Mexico City (Mexico); Noland, Robert B. [Alan M. Voorhees Transportation Center, E. J. Bloustein School of Planning and Public Policy, Rutgers University, New Brunswick, NJ 08901 (United States); Graham, Daniel J. [Centre for Transport Studies, Department of Civil and Environmental Engineering, Imperial College London, SW7 2AZ London (United Kingdom)
2010-08-15
The majority of evidence on gasoline demand elasticities is derived from models based on national data. Since the largest growth in population is now taking place in cities in the developing world it is important that we understand whether this national evidence is applicable to demand conditions at the local level. The aim of this paper is to estimate and compare gasoline per vehicle demand elasticities at the national and local levels in Mexico. National elasticities with respect to price, income, vehicle stock and metro fares are estimated using both a time series cointegration model and a panel GMM model for Mexican states. Estimates for Mexico City are derived by modifying national estimates according to mode shares as suggested by, and by estimating a panel Within Groups model with data aggregated by borough. Although all models agree on the sign of the elasticities the magnitudes differ greatly. Elasticities change over time and differ between the national and local levels, with smaller price responses in Mexico City. In general, price elasticities are smaller than those reported in the gasoline demand surveys, a pattern previously found in developing countries. The fact that income and vehicle stock elasticities increase over time may suggest that vehicles are being used more intensively in recent years and that Mexico City residents are purchasing larger vehicles. Elasticities with respect to metro fares are negligible, which suggests little substitution between modes. Finally, the fact that fuel efficiency elasticities are smaller than vehicle stock elasticities suggests that vehicle stock size, rather than its composition, has a larger impact on gasoline consumption in Mexico City. (author)
An analysis of gasoline demand elasticities at the national and local levels in Mexico
International Nuclear Information System (INIS)
Crotte, Amado; Noland, Robert B.; Graham, Daniel J.
2010-01-01
The majority of evidence on gasoline demand elasticities is derived from models based on national data. Since the largest growth in population is now taking place in cities in the developing world it is important that we understand whether this national evidence is applicable to demand conditions at the local level. The aim of this paper is to estimate and compare gasoline per vehicle demand elasticities at the national and local levels in Mexico. National elasticities with respect to price, income, vehicle stock and metro fares are estimated using both a time series cointegration model and a panel GMM model for Mexican states. Estimates for Mexico City are derived by modifying national estimates according to mode shares as suggested by, and by estimating a panel Within Groups model with data aggregated by borough. Although all models agree on the sign of the elasticities the magnitudes differ greatly. Elasticities change over time and differ between the national and local levels, with smaller price responses in Mexico City. In general, price elasticities are smaller than those reported in the gasoline demand surveys, a pattern previously found in developing countries. The fact that income and vehicle stock elasticities increase over time may suggest that vehicles are being used more intensively in recent years and that Mexico City residents are purchasing larger vehicles. Elasticities with respect to metro fares are negligible, which suggests little substitution between modes. Finally, the fact that fuel efficiency elasticities are smaller than vehicle stock elasticities suggests that vehicle stock size, rather than its composition, has a larger impact on gasoline consumption in Mexico City. (author)
Stress effects on the elastic properties of amorphous polymeric materials
Energy Technology Data Exchange (ETDEWEB)
Caponi, S., E-mail: silvia.caponi@cnr.it, E-mail: silvia.corezzi@unipg.it [Istituto Officina dei Materiali del CNR (CNR-IOM) - Unità di Perugia, c/o Dipartimento di Fisica e Geologia, Perugia I-06100 (Italy); Corezzi, S., E-mail: silvia.caponi@cnr.it, E-mail: silvia.corezzi@unipg.it [Dipartimento di Fisica e Geologia, Università di Perugia, Via A. Pascoli, I-06100 Perugia (Italy); CNR-ISC (Istituto dei Sistemi Complessi), c/o Università di Roma “LaSapienza,” Piazzale A. Moro 2, I-00185 Roma (Italy); Mattarelli, M. [NiPS Laboratory, Dipartimento di Fisica e Geologia, Università di Perugia, Via A. Pascoli, I-06100 Perugia (Italy); Fioretto, D. [Dipartimento di Fisica e Geologia, Università di Perugia, Via A. Pascoli, I-06100 Perugia (Italy)
2014-12-07
Brillouin light scattering measurements have been used to study the stress induced modification in the elastic properties of two glass forming polymers: polybutadiene and epoxy-amine resin, prototypes of linear and network polymers, respectively. Following the usual thermodynamic path to the glass transition, polybutadiene has been studied as a function of temperature from the liquid well into the glassy phase. In the epoxy resin, the experiments took advantage of the system ability to reach the glass both via the chemical vitrification route, i.e., by increasing the number of covalent bonds among the constituent molecules, as well as via the physical thermal route, i.e., by decreasing the temperature. Independently from the particular way chosen to reach the glassy phase, the measurements reveal the signature of long range tensile stresses development in the glass. The stress presence modifies both the value of the sound velocities and their mutual relationship, so as to break the generalized Cauchy-like relation. In particular, when long range stresses, by improvise sample cracking, are released, the frequency of longitudinal acoustic modes increases more than 10% in polybutadiene and ∼4% in the epoxy resin. The data analysis suggests the presence of at least two different mechanisms acting on different length scales which strongly affect the overall elastic behaviour of the systems: (i) the development of tensile stress acting as a negative pressure and (ii) the development of anisotropy which increases its importance deeper and deeper in the glassy state.
Structural and elastic properties of AIBIIIC 2 VI semiconductors
Kumar, V.; Singh, Bhanu P.
2018-01-01
The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of AIBIIIC 2 VI semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (η), energy gap (Eg), and bond lengths of the A-C (dAC) and B-C (dBC) bonds in AIBIIIC 2 VI semiconductors have been calculated. The values of elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (υ), Zener anisotropy factor (A), Debye temperature (ϴD) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of AIBIIIC 2 VI family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.
Elastic properties of suspended multilayer WSe{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Zhang, Rui, E-mail: rui.zhang@ed.ac.uk; Cheung, Rebecca [Scottish Microelectronics Centre, Alexander Crum Brown Road, The University of Edinburgh, King' s Buildings, Edinburgh EH9 3FF (United Kingdom); Koutsos, Vasileios [Institute for Materials and Processes, School of Engineering, The University of Edinburgh, King' s Buildings, Edinburgh EH9 3FB (United Kingdom)
2016-01-25
We report the experimental determination of the elastic properties of suspended multilayer WSe{sub 2}, a promising two-dimensional (2D) semiconducting material combined with high optical quality. The suspended WSe{sub 2} membranes have been fabricated by mechanical exfoliation of bulk WSe{sub 2} and transfer of the exfoliated multilayer WSe{sub 2} flakes onto SiO{sub 2}/Si substrates pre-patterned with hole arrays. Then, indentation experiments have been performed on these membranes with an atomic force microscope. The results show that the 2D elastic modulus of the multilayer WSe{sub 2} membranes increases linearly while the prestress decreases linearly as the number of layers increases. The interlayer interaction in WSe{sub 2} has been observed to be strong enough to prevent the interlayer sliding during the indentation experiments. The Young's modulus of multilayer WSe{sub 2} (167.3 ± 6.7 GPa) is statistically independent of the thickness of the membranes, whose value is about two thirds of other most investigated 2D semiconducting transition metal dichalcogenides, namely, MoS{sub 2} and WS{sub 2}. Moreover, the multilayer WSe{sub 2} can endure ∼12.4 GPa stress and ∼7.3% strain without fracture or mechanical degradation. The 2D WSe{sub 2} can be an attractive semiconducting material for application in flexible optoelectronic devices and nano-electromechanical systems.
Caro, M A; Schulz, S; O'Reilly, E P
2013-01-16
We explore the calculation of the elastic properties of zinc-blende and wurtzite semiconductors using two different approaches: one based on stress and the other on total energy as a function of strain. The calculations are carried out within the framework of density functional theory in the local density approximation, with the plane wave-based package VASP. We use AlN as a test system, with some results also shown for selected other materials (C, Si, GaAs and GaN). Differences are found in convergence rate between the two methods, especially in low symmetry cases, where there is a much slower convergence for total energy calculations with respect to the number of plane waves and k points used. The stress method is observed to be more robust than the total energy method with respect to the residual error in the elastic constants calculated for different strain branches in the systems studied.
Elastic properties of Fe-bearing wadsleyite at high pressures
Mao, Z.; Jacobsen, S. D.; Jiang, F.; Smyth, J. R.; Holl, C. M.; Frost, D. J.; Duffy, T.
2009-12-01
The elastic properties of wadsleyite, thought to be the dominant phase from 410 to 520-km depth in the mantle, are essential to interpret the seismic images and profiles in the transition zone. Our previous experimental measurements showed that elasticity of Mg2SiO4 wadsleyite can be significantly reduced by hydration at high pressures (e.g. Mao et al., 2008a,b). These results provide the first constraints on the effect of hydration on the high-pressure sound velocities of wadsleyite, and are significantly important for identifying the potential hydrogen rich region in the Earth’s transition zone. Since mantle wadsleyite contains ~10 mol.% Fe, it is more important to investigate the combined effect of Fe and hydration on the elastic properties of wadsleyite. Here, we measured the single-crystal elasticity of wadsleyite with 1.0 wt.% H2O, Mg1.73Fe0.19SiO4H0.16, up to 12 GPa using Brillouin scattering. At ambient conditions, the aggregate bulk modulus, KS0, and shear modulus, G0, are 158.4(5) GPa and 99.2(3) GPa, respectively. Including the results of current and previous studies, we find that the elasticity of wadsleyite decreases linearly with Fe and H2O content according to relations (in GPa): KS0 = 171(3)-13.0(8)CH2O, G0 = 112(2)-8.8(3)CH2O-40(10)XFe, where CH2O is the concentration of hydrogen expressed as weight percent H2O, and XFe is the Fe molar fraction (XFe = Fe/(Mg+Fe)). Further high-pressure measurements showed that the presence of 1 wt.% H2O in Fe-bearing wadsleyite increases the pressure derivative of the shear modulus from 1.5(1) to 1.9(1). But Fe-bearing wadsleyite with this amount of H2O might have a similar pressure derivative of the bulk modulus (4.8(1)) similar to the corresponding anhydrous phase. Using our results, we computed the sound velocities of wadsleyite with 1 wt.% H2O up to 12 GPa at 300 K. Compared to Fe-bearing anhydrous wadsleyite, 1 wt.% H2O causes a 1.5(4)% reduction in the compressional velocity at 12 GPa, and a 1
Numerical investigation of elastic mechanical properties of graphene structures
International Nuclear Information System (INIS)
Georgantzinos, S.K.; Giannopoulos, G.I.; Anifantis, N.K.
2010-01-01
The computation of the elastic mechanical properties of graphene sheets, nanoribbons and graphite flakes using spring based finite element models is the aim of this paper. Interatomic bonded interactions as well as van der Waals forces between carbon atoms are simulated via the use of appropriate spring elements expressing corresponding potential energies provided by molecular theory. Each layer is idealized as a spring-like structure with carbon atoms represented by nodes while interatomic forces are simulated by translational and torsional springs with linear behavior. The non-bonded van der Waals interactions among atoms which are responsible for keeping the graphene layers together are simulated with the Lennard-Jones potential using appropriate spring elements. Numerical results concerning the Young's modulus, shear modulus and Poisson's ratio for graphene structures are derived in terms of their chilarity, width, length and number of layers. The numerical results from finite element simulations show good agreement with existing numerical values in the open literature.
Ab initio elastic properties and tensile strength of crystalline hydroxyapatite.
Ching, W Y; Rulis, Paul; Misra, A
2009-10-01
We report elastic constant calculation and a "theoretical" tensile experiment on stoichiometric hydroxyapatite (HAP) crystal using an ab initio technique. These results compare favorably with a variety of measured data. Theoretical tensile experiments are performed on the orthorhombic cell of HAP for both uniaxial and biaxial loading. The results show considerable anisotropy in the stress-strain behavior. It is shown that the failure behavior of the perfect HAP crystal is brittle for tension along the z-axis with a maximum stress of 9.6 GPa at 10% strain. Biaxial failure envelopes from six "theoretical" loading tests show a highly anisotropic pattern. Structural analysis of the crystal under various stages of tensile strain reveals that the deformation behavior manifests itself mainly in the rotation of the PO(4) tetrahedron with concomitant movements of both the columnar and axial Ca ions. These results are discussed in the context of mechanical properties of bioceramic composites relevant to mineralized tissues.
Elastic and transport properties of topological semimetal ZrTe
Guo, San-Dong; Wang, Yue-Hua; Lu, Wan-Li
2017-11-01
Topological semimetals may have substantial applications in electronics, spintronics, and quantum computation. Recently, ZrTe was predicted as a new type of topological semimetal due to the coexistence of Weyl fermions and massless triply degenerate nodal points. In this work, the elastic and transport properties of ZrTe are investigated by combining the first-principles calculations and semiclassical Boltzmann transport theory. Calculated elastic constants prove the mechanical stability of ZrTe, and the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio also are calculated. It is found that spin-orbit coupling (SOC) has slightly enhanced effects on the Seebeck coefficient, which along the a(b) and c directions for pristine ZrTe at 300 K is 46.26 μVK-1 and 80.20 μVK-1, respectively. By comparing the experimental electrical conductivity of ZrTe (300 K) with the calculated value, the scattering time is determined as 1.59 × 10-14 s. The predicted room-temperature electronic thermal conductivity along the a(b) and c directions is 2.37 {{Wm}}-1{{{K}}}-1 and 2.90 {{Wm}}-1{{{K}}}-1, respectively. The room-temperature lattice thermal conductivity is predicted as 17.56 {{Wm}}-1{{{K}}}-1 and 43.08 {{Wm}}-1{{{K}}}-1 along the a(b) and c directions, showing very strong anisotropy. Calculated results show that isotope scattering produces an observable effect on lattice thermal conductivity. To observably reduce lattice thermal conductivity by nanostructures, the characteristic length should be smaller than 70 nm, based on cumulative lattice thermal conductivity with respect to the phonon mean free path (MFP) at 300 K. It is noted that the average room-temperature lattice thermal conductivity of ZrTe is slightly higher than that of isostructural MoP, which is due to larger phonon lifetimes and smaller Grüneisen parameters. Finally, the total thermal conductivity as a function of temperature is predicted for pristine ZrTe. Our works provide valuable
Strain localization and elastic-plastic coupling during deformation of porous sandstone
Energy Technology Data Exchange (ETDEWEB)
Dewers, Thomas A. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Geomechanics Dept.; Issen, Kathleen A. [Clarkson Univ., Potsdam, NY (United States). Mechanical and Aeronautical Engineering; Holcomb, David J. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Geomechanics Dept.; Olsson, William A. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Geomechanics Dept.; Ingraham, Mathew D. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Geomechanics Dept.
2017-09-12
Results of axisymmetric compression tests on weak, porous Castlegate Sandstone (Cretaceous, Utah, USA), covering a range of dilational and compactional behaviors, are examined for localization behavior. Assuming isotropy, bulk and shear moduli evolve as increasing functions of mean stress and Mises equivalent shear stress respectively, and as decreasing functions of work-conjugate plastic strains. Acoustic emissions events located during testing show onset of localization and permit calculation of observed shear and low-angle compaction localization zones, or bands, as localization commences. Total strain measured experimentally partitions into: A) elastic strain with constant moduli, B) elastic strain due to stress dependence of moduli, C) elastic strain due to moduli degradation with increasing plastic strain, and D) plastic strain. The third term is the elastic-plastic coupling strain, and though often ignored, contributes significantly to pre-failure total strain for brittle and transitional tests. Constitutive parameters and localization predictions derived from experiments are compared to theoretical predictions. In the brittle regime, predictions of band angles (angle between band normal and maximum compression) demonstrate good agreement with observed shear band angles. Compaction localization was observed in the transitional regime in between shear localization and spatially pervasive compaction, over a small range of mean stresses. In contrast with predictions however, detailed acoustic emissions analyses in this regime show low angle, compaction-dominated but shear-enhanced, localization.
Structural phase transition and elastic properties of samarium monopnictides
International Nuclear Information System (INIS)
Pagare, Gitanjali; Chouhan, Sunil Singh; Soni, Pooja; Sanyal, Sankar P.
2011-01-01
In recent years the monopnictides and monochalcogenides of the rare-earth elements with rocksalt structure (B 1 ) have aroused intensive interest due to the presence of strongly correlated f electrons in them. Under pressure, the nature of f-electrons of these compounds can be changed from localized to itinerant leading to significant changes in physical and chemical properties. These unusual structural, electronic, and high-pressure properties make them candidates for advanced industrial applications. For these applications they provide unique physical properties which cannot be achieved with other materials
Band structures and localization properties of aperiodic layered phononic crystals
Energy Technology Data Exchange (ETDEWEB)
Yan Zhizhong, E-mail: zzyan@bit.edu.cn [Department of Applied Mathematics, Beijing Institute of Technology, Beijing 100081 (China); Zhang Chuanzeng [Department of Civil Engineering, University of Siegen, D-57078 Siegen (Germany)
2012-03-15
The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.
Modeling amorphous Si3B3N7: Structure and elastic properties
International Nuclear Information System (INIS)
Hannemann, A.; Schoen, J.C.; Jansen, M.; Putz, H.; Lengauer, T.
2004-01-01
We investigate the structure and elastic properties of the amorphous high-temperature ceramic a-Si 3 B 3 N 7 . Several different structural models are generated and their properties such as the radial and angular distribution functions, the degree of local order, the density, the bulk modulus and the phonon spectrum, are calculated and compared with the experiment. The best structural agreement between model and experimental observations is found for models exhibiting a certain degree of local ( 3 B 3 N 7 has not been synthesized by cooling from the melt but via the polymerization and subsequent pyrolysis of molecular precursors. Furthermore, we suggest that, due to the synthesis process, stable nanoscale cavities (diameter 3 )
Energy Technology Data Exchange (ETDEWEB)
Berryman, J.G.
2007-10-02
Some arguments of Bristow (1960) concerning the effects of cracks on elastic and transport (i.e., electrical or thermal conduction) properties of cold-worked metals are reexamined. The discussion is posed in terms of a modern understanding of bounds and estimates for physical properties of polycrystals--in contrast to Bristow's approach using simple mixture theory. One type of specialized result emphasized here is the cross-property estimates and bounds that can be obtained using the methods presented. Our results ultimately agree with those of Bristow, i.e., confirming that microcracking is not likely to be the main cause of the observed elastic behavior of cold-worked metals. However, it also becomes clear that the mixture theory approach to the analysis is too simple and that crack-crack interactions are necessary for proper quantitative study of Bristow's problem.
On non local elasticity and its relation with lattice dynamics
International Nuclear Information System (INIS)
Idiodi, J.O.A.
1984-11-01
In this paper we have modelled a three-dimensional discrete lattice by a nonlocal continuum which possesses dispersive phonons. Previous efforts in the development of non-local theories appear not to have paid much attention to establishing actual contact with the nontrivial models frequently employed in lattice dynamics. As a first attempt in this direction, we present in this paper explicit results for the form of a non-local stress-tensor that describes exactly the lattice dynamical model of Gazis, Herman and Wallis. This model takes into account angular stiffness forces involving consecutive nearest neighbours forming a right angle at equilibrium. In addition, a general result for the surface eigenmodes of a semi-finite isotropic medium is derived. One of the justifications for this kind of study is the simpler approach it offers to the problems of interest in lattice dynamics. (author)
International Nuclear Information System (INIS)
Ravindran, P.; Fast, L.; Korzhavyi, P.A.; Johansson, B.; Wills, J.; Eriksson, O.
1998-01-01
A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi 2 and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus along crystallographic axes of single crystals, using elastic constants, has been derived. From this the calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young's modulus, and Poisson's ratio for ideal polycrystalline TiSi 2 are also calculated and compared with corresponding experimental values. The directional bulk modulus and the Young's modulus for single crystal TiSi 2 are estimated from the elastic constants obtained from LDA as well as GGA calculations and are compared with the experimental results. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. From the site and angular momentum decomposed density of states combined with a charge density analysis and the elastic anisotropies, the chemical bonding nature between the constituents in TiSi 2 is analyzed. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. The calculated elastic properties are found to be in good agreement with experimental values when the generalized gradient approximation is used for the exchange and correlation potential. copyright 1998 American Institute of Physics
Yu, Tianbao; Wang, Zhong; Liu, Wenxing; Wang, Tongbiao; Liu, Nianhua; Liao, Qinghua
2016-04-18
We report numerically large and complete photonic and phononic band gaps that simultaneously exist in eight-fold phoxonic quasicrystals (PhXQCs). PhXQCs can possess simultaneous photonic and phononic band gaps over a wide range of geometric parameters. Abundant localized modes can be achieved in defect-free PhXQCs for all photonic and phononic polarizations. These defect-free localized modes exhibit multiform spatial distributions and can confine simultaneously electromagnetic and elastic waves in a large area, thereby providing rich selectivity and enlarging the interaction space of optical and elastic waves. The simulated results based on finite element method show that quasiperiodic structures formed of both solid rods in air and holes in solid materials can simultaneously confine and tailor electromagnetic and elastic waves; these structures showed advantages over the periodic counterparts.
Biskri, Zine Elabidine; Rached, Habib; Bouchear, Merzoug; Rached, Djamel
2014-04-01
The objective of this study is to investigate theoretically the structural, elastic and electronic properties of Lithium Disilicate (LD) crystal (Li2Si2O5), using the pseudo potential method based on Density Functional Theory (DFT) with the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). The calculated structural properties namely the equilibrium lattice parameters and cell volume are in good agreement with the available experimental results. However, for the LD crystal elastic moduli: Shear modulus G, Young's modulus E and Poisson's ratio ν we have found a discrepancy between our theoretical values and experimental ones reported in polycrystalline sample containing LD crystals. The calculated elastic properties show that LD is more rigid compared with other components. We also investigated the mechanical stability of Li2Si2O5 compound and we have noticed that this compound is stable against elastic deformations. On the basis of shear to bulk modulus ratio analysis, we inferred that Li2Si2O5 compound is brittle in nature. In order to complete the fundamental characteristics of this compound we have measured the elastic anisotropy. Our results for the energy band structure and Density of States (DOS) show that Li2Si2O5 compound has an insulator characteristic. Copyright © 2013 Elsevier Ltd. All rights reserved.
Elastic properties of crystalline and liquid gallium at high pressures
Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'Gorova, O. V.; Brazhkin, V. V.
2008-11-01
The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson’s ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson’s ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a “quasi-molecular” (partially covalent) metal state to a “normal” metal state. An increase in the Poisson’s ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G( p) with increasing pressure and an increase in the slope of the
Elastic properties of crystalline and liquid gallium at high pressures
International Nuclear Information System (INIS)
Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'gorova, O. V.; Brazhkin, V. V.
2008-01-01
The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson's ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson's ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a 'quasi-molecular' (partially covalent) metal state to a 'normal' metal state. An increase in the Poisson's ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G(p) with increasing pressure and an increase in the slope of the isobaric
Quasi-elastic neutrino production of charmed baryons from the point of view of local duality
International Nuclear Information System (INIS)
Kovalenko, S.G.
1990-01-01
The cross sections of quasi-elastic neutrino production of Λ c + , Σ c + , Σ c ++ - charmed baryons have been obtained on the basis of Bloom-Gilman local duality and approximate SU 4 -symmetry of strong interactions. 17 refs.; 3 figs
Scalerandi, Marco; Agostini, Valentina; Delsanto, Pier Paolo; Van Den Abeele, Koen; Johnson, Paul A
2003-06-01
Recent studies show that a broad category of materials share "nonclassical" nonlinear elastic behavior much different from "classical" (Landau-type) nonlinearity. Manifestations of "nonclassical" nonlinearity include stress-strain hysteresis and discrete memory in quasistatic experiments, and specific dependencies of the harmonic amplitudes with respect to the drive amplitude in dynamic wave experiments, which are remarkably different from those predicted by the classical theory. These materials have in common soft "bond" elements, where the elastic nonlinearity originates, contained in hard matter (e.g., a rock sample). The bond system normally comprises a small fraction of the total material volume, and can be localized (e.g., a crack in a solid) or distributed, as in a rock. In this paper a model is presented in which the soft elements are treated as hysteretic or reversible elastic units connected in a one-dimensional lattice to elastic elements (grains), which make up the hard matrix. Calculations are performed in the framework of the local interaction simulation approach (LISA). Experimental observations are well predicted by the model, which is now ready both for basic investigations about the physical origins of nonlinear elasticity and for applications to material damage diagnostics.
Influence of temperature on elastic properties of caesium cyanide
International Nuclear Information System (INIS)
Singh, Preeti; Gaur, N.K.; Singh, R.K.
2007-01-01
An extended three body force shell model (ETSM), which incorporates the effects of translational-rotational (TR) coupling, three body interactions (TBI) and anharmonicity, has been applied to investigate the temperature dependence of the second order elastic constants (c ij , i,j=1,2) of CsCN. The elastic constant c 44 obtained by us shows an anomalous behaviour with the variation of temperature. The variations of elastic constants (c 11 , c 12 , c 44 ) with temperature are almost in excellent agreement with Brillouin scattering measured data. We have also evaluated the temperature variations of the third order elastic constants (c ijk ) and the pressure derivatives of the c ij in the CsCN material. However, their values could not be compared due to lack of experimental data. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Elastic properties of surfactant monolayers at liquid-liquid interfaces: A molecular dynamics study
DEFF Research Database (Denmark)
Laradji, Mohamed; Mouritsen, Ole G.
2000-01-01
Using a simple molecular model based on the Lennard-Jones potential, we systematically study the elastic properties of liquid-liquid interfaces containing surfactant molecules by means of extensive and large-scale molecular dynamics simulations. The main elastic constants of the interface, corres...
The role of an effective isotropic tissue modulus in the elastic properties of cancellous bone
Kabel, J.; Rietbergen, van B.; Dalstra, M.; Odgaard, A.; Huiskes, H.W.J.
1999-01-01
Conceptually, the elastic characteristics of cancellous bone could be predicted directly from the trabecular morphology-or architecture-and by the elastic properties of the tissue itself. Although hardly any experimental evidence exists, it is often implicitly assumed that tissue anisotropy has a
Elastic properties and spectroscopic studies of Na 2 O–ZnO–B 2 O 3 ...
Indian Academy of Sciences (India)
Elastic properties, 11B MAS–NMR and IR spectroscopic studies have been employed to study the structure of Na2O–ZnO–B2O3 glasses. Sound velocities and elastic moduli such as longitudinal, Young's, bulk and shear modulus have been measured at a frequency of 10 MHz as a function of ZnO concentration.
Development of elastic properties of Cu-based shape memory alloys during martensitic transformation
Czech Academy of Sciences Publication Activity Database
Novák, Václav; Landa, Michal; Šittner, Petr
2004-01-01
Roč. 115, - (2004), s. 363 ISSN 1155-4339 Institutional research plan: CEZ:AV0Z1010914 Keywords : Cu-based shape memory alloy s * elastic properties * elastic constants * modelling Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.294, year: 2004
Elastic properties and molar volume of rare-earth aluminosilicae glasses
International Nuclear Information System (INIS)
Tanabe, S.; Hirao, K.; Soga, N.
1992-01-01
This paper reports on the elastic properties, molar volume, and glass transition temperature (T g ) of rare-earth-containing aluminosilicate glasses that were investigated in the compositions of SiO 2 --LnAlO 3 and SiO 2 --Ln 3/4 Al 5/4 O 3 , where Ln is Y, La, Nd, Eu, or Yb. The molar volume decreased with decreased ionic size of the Ln 3+ ion, and T g and elastic moduli increased in the same order. The Yb-containing glasses showed the highest Young's modulus among all the oxide glasses, even higher than the highest value ever known fro glass containing Y 2 O 3 , as expected from the smaller ionic radius of Yb 3+ than that of Y 3+ . The bulk modulus was found to be almost proportional to the inverse four-thirds power of the molar volume of glasses in each composition, indicating that Ln 3+ ions can substitute for each other without changing the glass structure except for the size of the local structure around themselves. From the comparison of these properties, the structural role of rate-earth ions in these glasses is discussed
Electronic, elastic and optical properties of ZnGeP{sub 2} semiconductor under hydrostatic pressures
Energy Technology Data Exchange (ETDEWEB)
Tripathy, S.K.; Kumar, V., E-mail: vkumar52@hotmail.com
2014-03-15
The electronic, elastic and optical properties of zinc germanium phosphide, ZnGeP{sub 2}, semiconductor have been studied using local density approximation (LDA) method within the density functional theory (DFT). The lattice constants (a and c), band structure, density of states (DOS), bulk modulus (B) and pressure derivative of bulk modulus (B′) have been discussed. The value of pseudo-direct band gap (E{sub g}) at Γ point has been calculated. The pressure dependences of elastic stiffness coefficients (C{sub ij}), Zener anisotropy factor (A), Poisson's ratio (ν), Young modulus (Y) and shear modulus (G) have also been calculated. The ratio of B/G shows that that ZnGeP{sub 2} is ductile in nature. The optical properties have been discussed in detail under three different pressures in the energy range 0–22 eV. The calculated values of all parameters are compared with the available experimental values and the values reported by different workers. Reasonably good agreement has been obtained between them.
International Nuclear Information System (INIS)
Yoneda, A; Sohag, F H
2010-01-01
The bulk physical properties of composite systems are difficult to predict - even when the properties of the constituent materials in the system are well known. We conducted a finite-element method simulation to examine the inclusion effect by substituting an inclusion phase (second phase) into a host phase (first phase). We have organized the simulation results as a function of the elasticity of host and inclusion phases. In this procedure, special attention was paid to the initial change of elastic constants as the inclusion volume ratio was varied. To accomplish this, we introduced a new parameter D ij defined as the derivatives of the normalized stiffness elastic constant over the inclusion volume ratio. We succeeded in obtaining useful systematic formulations for D ij . These formulations are expected to be applicable to the study of composite systems in many disciplines, such as geophysics, mechanics, material engineering, and biology. The present results provide much more effective constraints on the physical properties of composite systems, like rocks, than traditional methods, such as the Voigt-Reuss bounds.
Elastic properties of Ti-24Nb-4Zr-8Sn single crystals with bcc crystal structure
International Nuclear Information System (INIS)
Zhang, Y.W.; Li, S.J.; Obbard, E.G.; Wang, H.; Wang, S.C.; Hao, Y.L.; Yang, R.
2011-01-01
Research highlights: → The single crystals of Ti2448 alloy with the bcc crystal structure were prepared. → The elastic moduli and constants were measured by several resonant methods. → The crystal shows significant elastic asymmetry in tension and compression. → The crystal exhibits weak nonlinear elasticity with large elastic strain ∼2.5%. → The crystal has weak atomic interactions against crystal distortion to low symmetry. - Abstract: Single crystals of Ti2448 alloy (Ti-24Nb-4Zr-8Sn in wt.%) were grown successfully using an optical floating-zone furnace. Several kinds of resonant methods gave consistent Young's moduli of 27.1, 56.3 and 88.1 GPa and shear moduli of 34.8, 11.0 and 14.6 GPa for the , and oriented single crystals, and C 11 , C 12 and C 44 of 57.2, 36.1 and 35.9 GPa respectively. Uniaxial testing revealed asymmetrical elastic behaviors of the crystals: tension caused elastic softening with a large reversible strain of ∼4% and a stress plateau of ∼250 MPa, whereas compression resulted in gradual elastic stiffening with much smaller reversible strain. The crystals exhibited weak nonlinear elasticity with a large elastic strain of ∼2.5% and a high strength, approaching ∼20% and ∼30% of its ideal shear and ideal tensile strength respectively. The crystals showed linear elasticity with a small elastic strain of ∼1%. These elastic deformation characteristics have been interpreted in terms of weakened atomic interactions against crystal distortion to low crystal symmetry under external applied stresses. These results are consistent with the properties of polycrystalline Ti2448, including high strength, low elastic modulus, large recoverable strain and weak strengthening effect due to grain refinement.
Valent, Tullio
1988-01-01
In this book I present, in a systematic form, some local theorems on existence, uniqueness, and analytic dependence on the load, which I have recently obtained for some types of boundary value problems of finite elasticity. Actually, these results concern an n-dimensional (n ~ 1) formal generalization of three-dimensional elasticity. Such a generalization, be sides being quite spontaneous, allows us to consider a great many inter esting mathematical situations, and sometimes allows us to clarify certain aspects of the three-dimensional case. Part of the matter presented is unpublished; other arguments have been only partially published and in lesser generality. Note that I concentrate on simultaneous local existence and uniqueness; thus, I do not deal with the more general theory of exis tence. Moreover, I restrict my discussion to compressible elastic bodies and I do not treat unilateral problems. The clever use of the inverse function theorem in finite elasticity made by STOPPELLI [1954, 1957a, 1957b]...
Improved measurements of elastic properties at acoustic resonant frequencies
International Nuclear Information System (INIS)
Rosinger, H.E.; Ritchie, I.G.; Shillinglaw, A.J.
1976-01-01
The choice of specimens of rectangular cross section for determination of dynamic elastic moduli by the resonant bar technique is often dictated by specimen fabrication problems. The specimen of rectangular cross section lends itself to accurate determination of elastic vibration shapes by a method in which a simple noncontacting optical transducer is used. The unequivocal indexing of the various vibration modes obtained in this way more than compensates for the added computational difficulties associated with rectangular geometry. The approximations used in the calculations of Young's modulus and the shear modulus for bars of rectangular cross section are tested experimentally and it is shown that high precision can be obtained. Determinations of changes in dynamic elastic moduli with temperature or stress are also described. (author)
First principles study of electronic, elastic and thermal properties of lutetium intermetallics
International Nuclear Information System (INIS)
Pagare, Gitanjali; Chouhan, Sunil Singh; Soni, Pooja; Sanyal, S.P.; Rajagopalan, M.
2011-01-01
In the present work, the electronic, elastic and thermal properties of lutetium intermetallics LuX have been studied theoretically by using first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GCA)
Elastic properties of silicon nitride ceramics reinforced with graphene nanofillers
Czech Academy of Sciences Publication Activity Database
Seiner, Hanuš; Ramírez, C.; Koller, M.; Sedlák, Petr; Landa, Michal; Miranzo, P.; Belmonte, M.; Osendí, M. I.
2015-01-01
Roč. 87, December (2015), s. 675-680 ISSN 0264-1275 R&D Projects: GA ČR GB14-36566G Institutional support: RVO:61388998 Keywords : multilayer graphene * graphene oxide (GO) * silicon nitride * elastic constants * elastic modulus * shear modulus Subject RIV: JI - Composite Materials Impact factor: 3.997, year: 2015 http://www.sciencedirect.com/science/article/pii/S0264127515302938/pdfft?md5=571e00fd7f976e9b66ed789ae2a868b2&pid=1-s2.0-S0264127515302938-main.pdf
A first principles study of the electronic structure, elastic and thermal properties of UB2
Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.
2017-07-01
Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.
Pepi, John W.
2017-08-01
Thermally induced stress is readily calculated for linear elastic material properties using Hooke's law in which, for situations where expansion is constrained, stress is proportional to the product of the material elastic modulus and its thermal strain. When material behavior is nonlinear, one needs to make use of nonlinear theory. However, we can avoid that complexity in some situations. For situations in which both elastic modulus and coefficient of thermal expansion vary with temperature, solutions can be formulated using secant properties. A theoretical approach is thus presented to calculate stresses for nonlinear, neo-Hookean, materials. This is important for high acuity optical systems undergoing large temperature extremes.
Elastic Properties of Nucleic Acids by Single-Molecule Force Spectroscopy.
Camunas-Soler, Joan; Ribezzi-Crivellari, Marco; Ritort, Felix
2016-07-05
We review the current knowledge on the use of single-molecule force spectroscopy techniques to extrapolate the elastic properties of nucleic acids. We emphasize the lesser-known elastic properties of single-stranded DNA. We discuss the importance of accurately determining the elastic response in pulling experiments, and we review the simplest models used to rationalize the experimental data as well as the experimental approaches used to pull single-stranded DNA. Applications used to investigate DNA conformational transitions and secondary structure formation are also highlighted. Finally, we provide an overview of the effects of salt and temperature and briefly discuss the effects of contour length and sequence dependence.
Theoretical studies of the pressure-induced phase transition and elastic properties of BeS
Energy Technology Data Exchange (ETDEWEB)
Ji, Xu [College of Polymer Science and Engineering, Sichuan University, Chengdu 610065 (China); College of Chemical Engineering, Sichuan University, Chengdu 610065 (China); Yu, Yang, E-mail: yuyang@scu.edu.cn [Department of Logistics Management, Sichuan University, Chengdu 610065 (China); Ji, Junyi [College of Chemical Engineering, Sichuan University, Chengdu 610065 (China); Long, Jianping [College of Materials and Chemistry and Chemical Engineering, Chengdu University of Technology, Chengdu 610059 (China); Chen, Jianjun; Liu, Daijun [College of Chemical Engineering, Sichuan University, Chengdu 610065 (China)
2015-02-25
Highlights: • Transition pressure from B3 to B8 of BeS is 58.86 GPa. • Elastic properties of BeS under pressure are predicted for the first time. • Elastic moduli of BeS increase monotonically with increasing pressure. • Elastic anisotropy of BeS has been investigated. - Abstract: First-principles calculations were performed to investigate the structural, electronic and elastic properties of BeS in both B3 and B8 structures. The structural phase transition from B3 to B8 occurs at 58.86 GPa with a volume decrease of 10.74%. The results of the electronic band structure show that the energy gap is indirect for B3 and B8 phases. The pressure dependence of the direct and indirect band gaps for BeS has been investigated. Especially, the elastic constants of B8 BeS under high pressure have been studied for the first time. The mechanical stability of the two phases has been discussed based on the pressure dependence of the elastic constants. In addition, the pressure dependence of bulk modulus, shear modulus, Young’s modulus, elastic wave velocities and brittle–ductile behavior of BeS are all successfully obtained. Finally, the elastic anisotropy has been investigated by using two different methods.
AELAS: Automatic ELAStic property derivations via high-throughput first-principles computation
Zhang, S. H.; Zhang, R. F.
2017-11-01
The elastic properties are fundamental and important for crystalline materials as they relate to other mechanical properties, various thermodynamic qualities as well as some critical physical properties. However, a complete set of experimentally determined elastic properties is only available for a small subset of known materials, and an automatic scheme for the derivations of elastic properties that is adapted to high-throughput computation is much demanding. In this paper, we present the AELAS code, an automated program for calculating second-order elastic constants of both two-dimensional and three-dimensional single crystal materials with any symmetry, which is designed mainly for high-throughput first-principles computation. Other derivations of general elastic properties such as Young's, bulk and shear moduli as well as Poisson's ratio of polycrystal materials, Pugh ratio, Cauchy pressure, elastic anisotropy and elastic stability criterion, are also implemented in this code. The implementation of the code has been critically validated by a lot of evaluations and tests on a broad class of materials including two-dimensional and three-dimensional materials, providing its efficiency and capability for high-throughput screening of specific materials with targeted mechanical properties. Program Files doi:http://dx.doi.org/10.17632/f8fwg4j9tw.1 Licensing provisions: BSD 3-Clause Programming language: Fortran Nature of problem: To automate the calculations of second-order elastic constants and the derivations of other elastic properties for two-dimensional and three-dimensional materials with any symmetry via high-throughput first-principles computation. Solution method: The space-group number is firstly determined by the SPGLIB code [1] and the structure is then redefined to unit cell with IEEE-format [2]. Secondly, based on the determined space group number, a set of distortion modes is automatically specified and the distorted structure files are generated
On the elastic properties of carbon nanotube-based composites: modelling and characterization
Thostenson, E T
2003-01-01
The exceptional mechanical and physical properties observed for carbon nanotubes has stimulated the development of nanotube-based composite materials, but critical challenges exist before we can exploit these extraordinary nanoscale properties in a macroscopic composite. At the nanoscale, the structure of the carbon nanotube strongly influences the overall properties of the composite. The focus of this research is to develop a fundamental understanding of the structure/size influence of carbon nanotubes on the elastic properties of nanotube-based composites. Towards this end, the nanoscale structure and elastic properties of a model composite system of aligned multi-walled carbon nanotubes embedded in a polystyrene matrix were characterized, and a micromechanical approach for modelling of short fibre composites was modified to account for the structure of the nanotube reinforcement to predict the elastic modulus of the nanocomposite as a function of the constituent properties, reinforcement geometry and nanot...
Ikeda, K.; Goldfarb, E. J.; Tisato, N.
2017-12-01
Digital rock physics (DRP) allows performing common laboratory experiments on numerical models to estimate, for example, rock hydraulic permeability. The standard procedure of DRP involves turning a rock sample into a numerical array using X-ray micro computed tomography (micro-CT). Each element of the array bears a value proportional to the X-ray attenuation of the rock at the element (voxel). However, the traditional DRP methodology, which includes segmentation, over-predicts rock moduli by significant amounts (e.g., 100%). Recently, a new methodology - the segmentation-less approach - has been proposed leading to more accurate DRP estimate of elastic moduli. This new method is based on homogenization theory. Typically, segmentation-less approach requires calibration points from known density objects, known as targets. Not all micro-CT datasets have these reference points. Here, we describe how we perform segmentation- and target-less DRP to estimate elastic properties of rocks (i.e., elastic moduli), which are crucial parameters to perform subsurface modeling. We calculate the elastic properties of a Berea sandstone sample that was scanned at a resolution of 40 microns per voxel. We transformed the CT images into density matrices using polynomial fitting curve with four calibration points: the whole rock, the center of quartz grains, the center of iron oxide grains, and the center of air-filled volumes. The first calibration point is obtained by assigning the density of the whole rock to the average of all CT-numbers in the dataset. Then, we locate the center of each phase by finding local extrema point in the dataset. The average CT-numbers of these center points are assigned the density equal to either pristine minerals (quartz and iron oxide) or air. Next, density matrices are transformed to porosity and moduli matrices by means of an effective medium theory. Finally, effective static bulk and shear modulus are numerically calculated by using a Matlab code
Energy Technology Data Exchange (ETDEWEB)
Tamer, M., E-mail: mehmet.tamer@zirve.edu.tr [Zirve University Faculty of Education, 27260, Gaziantep (Turkey)
2016-06-15
Structural, optical and electronic properties and elastic constants of Cd1{sub -x-y}Zn{sub x} Hg{sub y}Te alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.
The elastic properties of zirconium alloy fuel cladding and pressure tubing materials
International Nuclear Information System (INIS)
Rosinger, H.E.; Northwood, D.O.
1979-01-01
A knowledge of the elastic properties of zirconium alloys is required in the mathematical modelling of cladding and pressure tubing performance. Until recently, little of this type of data was available, particularly at elevated temperatures. The dynamic elastic moduli of zircaloy-2, zircaloy-4, the alloys Zr-1.0 wt%Nb, Zr-2.5 wt%Nb and Marz grade zirconium have therefore been determined over the temperature range 275 to 1000 K. Young's modulus and shear modulus for all the zirconium alloys decrease with temperature and are expressed by empirical relations fitted to the data. The elastic properties are texture dependent and a detailed study has been conducted on the effect of texture on the elastic properties of Zr-1.0 wt% Nb over the temperature range 275 to 775 K. The results are compared with polycrystalline elastic constants computed from single crystal elastic constants, and the effect of texture on the dynamic elastic moduli is discussed in detail. (Auth.)
Local nuclear slope and curvature in high energy pp and pp-bar elastic scattering
Energy Technology Data Exchange (ETDEWEB)
Desgrolard, P. [Lyon-1 Univ., 69 - Villeurbanne (France). Inst. de Physique Nucleaire; Kontros, J.; Lengyel, A.I. [Inst. of Electron Physics, Uzhgorod (Ukraine); Martynov, E.S. [National Academy of Sciences of Ukraine, Kiev (Ukraine). Bogolyubov Inst. for Theoretical Physics
1997-05-01
The local nuclear slope is reconstructed from the experimental angular distributions with a procedure that uses overlapping t-bins, for an energy that ranges from the ISR to the Sp-bar pS and the Tevatron. Predictions of several models of (p-bar,p) elastic scattering at high energy are tested. Only a model with two-components Pomeron and Odderon gives a satisfactory agreement with the (non fitted) slope data. The extreme sensitivity of the local nuclear curvature with the choice for a Pomeron model is emphasized. (author). 30 refs.
Scaling properties of localized quantum chaos
International Nuclear Information System (INIS)
Izrailev, F.M.
1991-01-01
Statistical properties of spectra and eigenfunctions are studied for the model of quantum chaos in the presence of dynamical localization. The main attention is paid to the scaling properties of localization length and level spacing distribution in the intermediate region between Poissonian and Wigner-Dyson statistics. It is shown that main features of such localized quantum chaos are well described by the introduced ensemble of band random matrices. 28 refs.; 7 figs
International Nuclear Information System (INIS)
Yan Zhizhong; Zhang Chuanzeng; Wang Yuesheng
2011-01-01
The band structures of in-plane elastic waves propagating in two-dimensional phononic crystals with one-dimensional random disorder and aperiodicity are analyzed in this paper. The localization of wave propagation is discussed by introducing the concept of the localization factor, which is calculated by the plane-wave-based transfer-matrix method. By treating the random disorder and aperiodicity as the deviation from the periodicity in a special way, three kinds of aperiodic phononic crystals that have normally distributed random disorder, Thue-Morse and Rudin-Shapiro sequence in one direction and translational symmetry in the other direction are considered and the band structures are characterized using localization factors. Besides, as a special case, we analyze the band gap properties of a periodic planar layered composite containing a periodic array of square inclusions. The transmission coefficients based on eigen-mode matching theory are also calculated and the results show the same behaviors as the localization factor does. In the case of random disorders, the localization degree of the normally distributed random disorder is larger than that of the uniformly distributed random disorder although the eigenstates are both localized no matter what types of random disorders, whereas, for the case of Thue-Morse and Rudin-Shapiro structures, the band structures of Thue-Morse sequence exhibit similarities with the quasi-periodic (Fibonacci) sequence not present in the results of the Rudin-Shapiro sequence.
Mechanical Properties and Elastic Constants Due to Damage Accumulation and Amorphization in SiC
International Nuclear Information System (INIS)
Gao, Fei; Weber, William J.
2004-01-01
Damage accumulation due to cascade overlap, which was simulated previously, has been used to study the changes of elastic constants, bulk and elastic moduli as a function of dose. These mechanical properties generally decrease with increasing dose, and the rapid decrease at low-dose level indicates that point defects and small clusters play an important role in the changes of elastic constants rather than topological disorder. The internal strain relaxation has no effect on the elastic constants, C11 and C12, in perfect SiC, but it has a significant influence on all elastic constants calculated in damaged SiC. The elastic constants in the cascade-amorphized (CA) SiC decrease about 19%, 29% and 46% for C11, C12 and C44, respectively. The bulk modulus decrease 23% and the elastic modulus decreases 29%, which is consistent with experimental measurements. The stability of both the perfect SiC and CA-SiC under hydrostatic tension has been also investigated. All mechanical properties in the CA-SiC exhibit behavior similar to that in perfect SiC, but the critical stress at which the CA-SiC becomes structurally unstable is one order of magnitude smaller than that for perfect SiC
Chirality-dependent anisotropic elastic properties of a monolayer graphene nanosheet.
Guo, Jian-Gang; Zhou, Li-Jun; Kang, Yi-Lan
2012-04-01
An analytical approach is presented to predict the elastic properties of a monolayer graphene nanosheet based on interatomic potential energy and continuum mechanics. The elastic extension and torsional springs are utilized to simulate the stretching and angle variation of carbon-carbon bond, respectively. The constitutive equation of the graphene nanosheet is derived by using the strain energy density, and the analytical formulations for nonzero elastic constants are obtained. The in-plane elastic properties of the monolayer graphene nanosheet are proved to be anisotropic. In addition, Young's moduli, Poisson's ratios and shear modulus of the monolayer graphene nanosheet are calculated according to the force constants derived from Morse potential and AMBER force field, respectively, and they were proved to be chirality-dependent. The comparison with experimental results shows a very agreement.
Moussaoui, Ahmed; Bouziane, Touria
2016-01-01
The method LRPIM is a Meshless method with properties of simple implementation of the essential boundary conditions and less costly than the moving least squares (MLS) methods. This method is proposed to overcome the singularity associated to polynomial basis by using radial basis functions. In this paper, we will present a study of a 2D problem of an elastic homogenous rectangular plate by using the method LRPIM. Our numerical investigations will concern the influence of different shape parameters on the domain of convergence,accuracy and using the radial basis function of the thin plate spline. It also will presents a comparison between numerical results for different materials and the convergence domain by precising maximum and minimum values as a function of distribution nodes number. The analytical solution of the deflection confirms the numerical results. The essential points in the method are: •The LRPIM is derived from the local weak form of the equilibrium equations for solving a thin elastic plate.•The convergence of the LRPIM method depends on number of parameters derived from local weak form and sub-domains.•The effect of distributions nodes number by varying nature of material and the radial basis function (TPS).
Han, Fei
2014-01-01
We present two modeling approaches for predicting the macroscopic elastic properties of carbon nanotubes/polymer composites with thick interphase regions at the nanotube/matrix frontier. The first model is based on local continuum mechanics; the second one is based on hybrid local/non-local continuum mechanics. The key computational issues, including the peculiar homogenization technique and treatment of periodical boundary conditions in the non-local continuum model, are clarified. Both models are implemented through a three-dimensional geometric representation of the carbon nanotubes network, which has been detailed in Part I. Numerical results are shown and compared for both models in order to test convergence and sensitivity toward input parameters. It is found that both approaches provide similar results in terms of homogenized quantities but locally can lead to very different microscopic fields. © 2013 Elsevier B.V. All rights reserved.
Acoustic and elastic properties of Sn2P2S6 crystals
International Nuclear Information System (INIS)
Mys, O; Martynyuk-Lototska, I; Vlokh, R; Grabar, A
2009-01-01
We present the results concerned with acoustic and elastic properties of Sn 2 P 2 S 6 crystals. The complete matrices of elastic stiffness and compliance coefficients are determined in both the crystallographic coordinate system and the system associated with eigenvectors of the elastic stiffness tensor. The acoustic slowness surfaces are constructed and the propagation and polarization directions of the slowest acoustic waves promising for acousto-optic interactions are determined on this basis. The acoustic obliquity angle and the deviation of polarization of the acoustic waves from purely transverse or longitudinal states are quantitatively analysed.
Acoustic and elastic properties of Sn(2)P(2)S(6) crystals.
Mys, O; Martynyuk-Lototska, I; Grabar, A; Vlokh, R
2009-07-01
We present the results concerned with acoustic and elastic properties of Sn(2)P(2)S(6) crystals. The complete matrices of elastic stiffness and compliance coefficients are determined in both the crystallographic coordinate system and the system associated with eigenvectors of the elastic stiffness tensor. The acoustic slowness surfaces are constructed and the propagation and polarization directions of the slowest acoustic waves promising for acousto-optic interactions are determined on this basis. The acoustic obliquity angle and the deviation of polarization of the acoustic waves from purely transverse or longitudinal states are quantitatively analysed.
Directory of Open Access Journals (Sweden)
Hui Niu
2012-09-01
Full Text Available Systematic first-principles calculations based on density functional theory were performed on a wide range of Ln2TiO5 compositions (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Y in order to investigate their structural, elastic, electronic, and thermal properties. At low temperature, these compounds crystallize in orthorhombic structures with a Pnma symmetry, and the calculated equilibrium structural parameters agree well with experimental results. A complete set of elastic parameters including elastic constants, Hill's bulk moduli, Young's moduli, shear moduli and Poisson's ratio were calculated. All Ln2TiO5 are ductile in nature. Analysis of densities of states and charge densities and electron localization functions suggests that the oxide bonds are highly ionic with some degree of covalency in the Ti-O bonds. Thermal properties including the mean sound velocity, Debye temperature, and minimum thermal conductivity were obtained from the elastic constants.
Maccabi, A.; Taylor, Z.; Bajwa, N.; Mallen-St. Clair, J.; St. John, M.; Sung, S.; Grundfest, W.; Saddik, G.
2016-02-01
Tissue hardness, often quantified in terms of elasticity, is an important differentiating criterion for pathological identity and is extensively used by surgeons for tumor localization. Delineation of malignant regions from benign regions is typically performed by visual inspection and palpation. Although practical, this method is highly subjective and does not provide quantitative metrics. We have previously reported on Vibro-Acoustography (VA) for tumor delineation. VA is unique in that it uses the specific, non-linear properties of tumor tissue in response to an amplitude modulated ultrasound beam to generate spatially resolved, high contrast maps of tissue. Although the lateral and axial resolutions (sub-millimeter and sub-centimeter, respectively) of VA have been extensively characterized, the relationship between static stiffness assessment (palpation) and dynamic stiffness characterization (VA) has not been explicitly established. Here we perform a correlative exploration of the static and dynamic properties of tissue-mimicking phantoms, specifically elasticity, using VA and a muscle motor system. Muscle motor systems, commonly used to probe the mechanical properties of materials, provide absolute, quantitative point measurements of the elastic modulus, analogous to Young's modulus, of a target. For phantoms of varying percent-by-weight concentrations, parallel VA and muscle motor studies conducted on 18 phantoms reveal a negative correlation (p < - 0.85) between mean signal amplitude levels observed with VA and calculated elastic modulus values from force vs. indentation depth curves. Comparison of these elasticity measurements may provide additional information to improve tissue modeling, system characterization, as well as offer valuable insights for in vivo applications, specifically surgical extirpation of tumors.
From Process Modeling to Elastic Property Prediction for Long-Fiber Injection-Molded Thermoplastics
International Nuclear Information System (INIS)
Nguyen, Ba Nghiep; Kunc, Vlastimil; Frame, Barbara J.; Phelps, Jay; Tucker III, Charles L.; Bapanapalli, Satish K.; Holbery, James D.; Smith, Mark T.
2007-01-01
This paper presents an experimental-modeling approach to predict the elastic properties of long-fiber injection-molded thermoplastics (LFTs). The approach accounts for fiber length and orientation distributions in LFTs. LFT samples were injection-molded for the study, and fiber length and orientation distributions were measured at different locations for use in the computation of the composite properties. The current fiber orientation model was assessed to determine its capability to predict fiber orientation in LFTs. Predicted fiber orientations for the studied LFT samples were also used in the calculation of the elastic properties of these samples, and the predicted overall moduli were then compared with the experimental results. The elastic property prediction was based on the Eshelby-Mori-Tanaka method combined with the orientation averaging technique. The predictions reasonably agree with the experimental LFT data
Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound
Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.
2018-05-01
The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.
Visco-Elastic Properties of Sodium Hyaluronate Solutions
Kulicke, Werner-Michael; Meyer, Fabian; Bingöl, Ali Ö.; Lohmann, Derek
2008-07-01
Sodium Hyaluronate (NaHA) is a member of the glycosaminoglycans and is present in the human organism as part of the synovial fluid and the vitreous body. HA is mainly commercialized as sodium or potassium salt. It can be extracted from cockscombs or can be produced by bacterial fermentation ensuring a low protein content. Because of its natural origin and toxicological harmlessness, NaHA is used to a great extent for pharmaceutical and cosmetic products. In medical applications, NaHA is already being used as a component of flushing and stabilizing fluids in the treatment of eye cataract and as a surrogate for natural synovial fluid. Another growing domain in the commercial utilization of NaHA is the field of skin care products like dermal fillers or moisturizers. In this spectrum, NaHA is used in dilute over semidilute up to concentrated (0
Characterization of nuclear graphite elastic properties using laser ultrasonic methods
Zeng, Fan W.; Han, Karen; Olasov, Lauren R.; Gallego, Nidia C.; Contescu, Cristian I.; Spicer, James B.
2015-05-01
Laser ultrasonic methods have been used to characterize the elastic behaviors of commercially-available and legacy nuclear graphites. Since ultrasonic techniques are sensitive to various aspects of graphite microstructure including preferred grain orientation, microcrack orientation and porosity, laser ultrasonics is a candidate technique for monitoring graphite degradation and structural integrity in environments expected in high-temperature, gas-cooled nuclear reactors. Aspects of materials texture can be assessed by studying ultrasonic wavespeeds as a function of propagation direction and polarization. Shear wave birefringence measurements, in particular, can be used to evaluate elastic anisotropy. In this work, laser ultrasonic measurements of graphite moduli have been made to provide insight into the relationship between the microstructures and the macroscopic stiffnesses of these materials. In particular, laser ultrasonic measurements have been made using laser line sources to produce shear waves with specific polarizations. By varying the line orientation relative to the sample, shear wave birefringence measurements have been recorded. Results from shear wave birefringence measurements show that an isostatically molded graphite, such as PCIB, behaves isotropically, while an extruded graphite, such as H-451, displays significant ultrasonic texture. Graphites have complicated microstructures that depend on the manufacturing processes used, and ultrasonic texture in these materials could originate from grain orientation and preferred microcrack alignment. Effects on material isotropy due to service related microstructural changes are possible and the ultimate aim of this work is to determine the degree to which these changes can be assessed nondestructively using laser ultrasonics measurements.
Elastic properties and spectroscopic studies of Na2O–ZnO–B2O3 ...
Indian Academy of Sciences (India)
Unknown
Therefore, the choice of the most appropriate material for particular application requires a knowledge of its mechanical properties. Hence, elastic properties are ... son's ratio and θD the Debye temperature. Vl and Vt are longitudinal and shear sound velocities, respectively. The mean sound velocity, Vm, is defined by the ...
Mirzaali Mazandarani, M.J.; Hedayati, R.; Vena, P; Vergani, L.; Strano, M.; Zadpoor, A.A.
2017-01-01
The elastic properties of mechanical metamaterials are direct functions of their topological designs. Rational design approaches based on computational models could, therefore, be used to devise topological designs that result in the desired properties. It is of particular importance to
International Nuclear Information System (INIS)
Stan, G.; Krylyuk, S.; Davydov, A.V.; Vaudin, M.D.; Bendersky, L.A.; Cook, R.F.
2009-01-01
Quantitative measurements of the elastic modulus of nanosize systems and nanostructured materials are provided with great accuracy and precision by contact-resonance atomic force microscopy (CR-AFM). As an example of measuring the elastic modulus of nanosize entities, we used the CR-AFM technique to measure the out-of-plane indentation modulus of tellurium nanowires. A size-dependence of the indentation modulus was observed for the investigated tellurium nanowires with diameters in the range 20-150 nm. Over this diameter range, the elastic modulus of the outer layers of the tellurium nanowires experienced significant enhancement due to a pronounced surface stiffening effect. Quantitative estimations for the elastic moduli of the outer and inner parts of tellurium nanowires of reduced diameter are made with a core-shell structure model. Besides localized elastic modulus measurements, we have also developed a unique CR-AFM imaging capability to map the elastic modulus over a micrometer-scale area. We used this CR-AFM capability to construct indentation modulus maps at the junction between two adjacent facets of a tellurium microcrystal. The clear contrast observed in the elastic moduli of the two facets indicates the different surface crystallography of these facets.
On the mechanism of bandgap formation in locally resonant finite elastic metamaterials
Sugino, Christopher; Leadenham, Stephen; Ruzzene, Massimo; Erturk, Alper
2016-10-01
Elastic/acoustic metamaterials made from locally resonant arrays can exhibit bandgaps at wavelengths much longer than the lattice size for various applications spanning from low-frequency vibration/sound attenuation to wave guiding and filtering in mechanical and electromechanical devices. For an effective use of such locally resonant metamaterial concepts in finite structures, it is required to bridge the gap between the lattice dispersion characteristics and modal behavior of the host structure with its resonators. To this end, we develop a novel argument for bandgap formation in finite-length elastic metamaterial beams, relying on the modal analysis and the assumption of infinitely many resonators. We show that the dual problem to wave propagation through an infinite periodic beam is the modal analysis of a finite beam with an infinite number of resonators. A simple formula that depends only on the resonator natural frequency and total mass ratio is derived for placing the bandgap in a desired frequency range, yielding an analytical insight and a rule of thumb for design purposes. A method for understanding the importance of a resonator location and mass is discussed in the context of a Riemann sum approximation of an integral, and a method for determining the optimal number of resonators for a given set of boundary conditions and target frequency is introduced. The simulations of the theoretical framework are validated by experiments for bending vibrations of a locally resonant cantilever beam.
Energy Technology Data Exchange (ETDEWEB)
Rached, H.; Rached, D.; Benalia, S. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Reshak, A.H., E-mail: maalidph@yahoo.co.uk [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Rabah, M. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), université de Mascara, Mascara 29000 (Algeria); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, Riyadh 11451 (Saudi Arabia)
2013-12-16
The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = Ir, Os, Re, W and Ta) and 5d transition metal monocarbides (TMCs) XC with (X = Ir, Os, Re and Ta) were investigated using the full-potential linear muffin-tin orbital (FP-LMTO) method, in the framework of the density functional theory (DFT) within the local density approximation (LDA) for the exchange correlation functional. The ground state quantities such as the lattice parameter, bulks modulus and its pressure derivatives for the six considered crystal structures, Rock-salt (B1), CsCl (B2), zinc-blend (B3), Wurtzite (B4), NiAs (B8{sub 1}) and the tungsten carbides (B{sub h}) are calculated. The elastic constants of TMNs and TMCs compounds in its different stable phases are determined by using the total energy variation with strain technique. The elastic modulus for polycrystalline materials, shear modulus (G), Young's modulus (E), and Poisson's ratio (ν) are calculated. The Debye temperature (θ{sub D}) and sound velocities (v{sub m}) were also derived from the obtained elastic modulus. The analysis of the hardness of the herein studied compounds classifies OsN – (B4 et B8{sub 1}), ReN – (B8{sub 1}), WN – (B8{sub 1}) and OsC – (B8{sub 1}) as superhard materials. Our results for the band structure and densities of states (DOS), show that TMNs and TMCs compounds in theirs energetically and mechanically stable phase has metallic characteristic with strong covalent nature Metal–Nonmetal elements. - Highlights: • Structural stabilities, elastic, electronic properties of 5d TMNs XN are investigated. • 5d TMCs XC with (X = Ir, Os, Re and Ta) were investigated. • The ground state properties for the six considered crystal structure are calculated. • The elastic constants of TMNs and TMCs in its different stable phases are determined. • The elastic modulus for polycrystalline materials, G, E, and ν are calculated.
Energy Technology Data Exchange (ETDEWEB)
Nihei, K.T.; Nakagawa, S.; Reverdy, F.; Meyer, L.R.; Duranti, L.; Ball, G.
2010-12-15
Sediments undergoing compaction typically exhibit transversely isotropic (TI) elastic properties. We present a new experimental apparatus, the phased array compaction cell, for measuring the TI elastic properties of clay-rich sediments during compaction. This apparatus uses matched sets of P- and S-wave ultrasonic transducers located along the sides of the sample and an ultrasonic P-wave phased array source, together with a miniature P-wave receiver on the top and bottom ends of the sample. The phased array measurements are used to form plane P-waves that provide estimates of the phase velocities over a range of angles. From these measurements, the five TI elastic constants can be recovered as the sediment is compacted, without the need for sample unloading, recoring, or reorienting. This paper provides descriptions of the apparatus, the data processing, and an application demonstrating recovery of the evolving TI properties of a compacting marine sediment sample.
International Nuclear Information System (INIS)
Reeh, S; Kasprzak, M; Klusmann, C D; Stalf, F; Music, D; Schneider, J M; Ekholm, M; Abrikosov, I A
2013-01-01
The elastic properties of fcc Fe–Mn–X (X = Cr, Co, Ni, Cu) alloys with additions of up to 8 at.% X were studied by combinatorial thin film growth and characterization and by ab initio calculations using the disordered local moments (DLM) approach. The lattice parameter and Young’s modulus values change only marginally with X. The calculations and experiments are in good agreement. We demonstrate that the elastic properties of transition metal alloyed Fe–Mn can be predicted by the DLM model. (paper)
Reeh, S; Kasprzak, M; Klusmann, C D; Stalf, F; Music, D; Ekholm, M; Abrikosov, I A; Schneider, J M
2013-06-19
The elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys with additions of up to 8 at.% X were studied by combinatorial thin film growth and characterization and by ab initio calculations using the disordered local moments (DLM) approach. The lattice parameter and Young's modulus values change only marginally with X. The calculations and experiments are in good agreement. We demonstrate that the elastic properties of transition metal alloyed Fe-Mn can be predicted by the DLM model.
Energy Technology Data Exchange (ETDEWEB)
Pedesseau, L., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Even, J., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Durand, O. [Fonctions Optiques pour les Technologies de l’Information, FOTON UMR 6082, CNRS, INSA de Rennes, 35708 Rennes (France); Modreanu, M. [Tyndall National Institute, University College Cork, Lee Maltings, Cork (Ireland); Chaussende, D.; Sarigiannidou, E.; Chaix-Pluchery, O. [LMGP, CNRS, Université Grenoble Alpes, 38000 Grenoble (France)
2015-12-01
New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al{sub 4}SiC{sub 4}). A state of the art implementation of the density functional theory is used to analyze the experimental crystal structure, the Born charges, the elastic properties, and the piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al{sub 4}SiC{sub 4} material properties are compared to other wide band gap wurtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude that the Al{sub 4}SiC{sub 4} material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.
International Nuclear Information System (INIS)
Ondracek, G.; Thuemmler, F.
1979-01-01
A set of equations derived demonstrates quantitatively the influence of closed pores on the conductivity as well as on Youngsmodulus of elasticity of sintered materials. There are three microstructural parameters following from the theoretical derivation controlling the porosity effect on the properties, which are the total porosity, the form factor and the orientation factor of the pores. By quantitative microstructure analysis these factors become available providing together with the equations the tool - to calculate the conductivity and Youngs modulus of elasticity from microstructural quantities of sintered materials thus substituting direct property measurements by quantitative microstructure analysis if desired - to endeaver technologically optimum microstructures to obtain theoretically predicted special property values and to precalculate property alterations by microstructure variations ('taylor-made-materials') - to supplement the conventional microstructural quality control by calculated property data. (orig.) [de
Micromechanics-based determination of effective elastic properties of polymer bonded explosives
International Nuclear Information System (INIS)
Banerjee, Biswajit; Adams, D.O.
2003-01-01
Polymer bonded explosives are particulate composites containing a high volume fraction of stiff elastic explosive particles in a compliant viscoelastic binder. Since the volume fraction of particles can be greater than 0.9 and the modulus contrast greater than 20 000, rigorous bounds on the elastic moduli of the composite are an order of magnitude different from experimentally determined values. Analytical solutions are also observed to provide inaccurate estimates of effective elastic properties. Direct finite element approximations of effective properties require large computational resources because of the complexity of the microstructure of these composites. An alternative approach, the recursive cells method (RCM) is also explored in this work. Results show that the degree of discretization and the microstructures used in finite element models of PBXs can significantly affect the estimated Young's moduli
First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond
International Nuclear Information System (INIS)
Fu Zhijian; Chen Xiangrong; Gou Qingquan; Ji Guangfu
2009-01-01
The elastic constants and thermodynamic properties of diamond are investigated by using the CRYSTAL03 program. The lattice parameters, the bulk modulus, the heat capacity, the Grueneisen parameter, and the Debye temperature are obtained. The results are in good agreement with the available experimental and theoretical data. Moreover, the relationship between V/V 0 and pressure, the elastic constants under high pressure are successfully obtained. Especially, the elastic constants of diamond under high pressure are firstly obtained theoretically. At the same time, the variations of the thermal expansion α with pressure P and temperature Tare obtained systematically in the ranges of 0-870 GPa and 0-1600 K. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B4C4
Directory of Open Access Journals (Sweden)
Baobing Zheng
2015-03-01
Full Text Available The compressibility, elastic anisotropy, and thermodynamic properties of the recently proposed tetragonal B4C4 (t-B4C4 are investigated under high temperature and high pressure by using of first-principles calculations method. The elastic constants, bulk modulus, shear modulus, Young’s modulus, Vickers hardness, Pugh’s modulus ratio, and Poisson’s ratio for t-B4C4 under various pressures are systematically explored, the obtained results indicate that t-B4C4 is a stiffer material. The elastic anisotropies of t-B4C4 are discussed in detail under pressure from 0 GPa to 100 GPa. The thermodynamic properties of t-B4C4, such as Debye temperature, heat capacity, and thermal expansion coefficient are investigated by the quasi-harmonic Debye model.
Moisture Comfort and Antibacterial Properties of Elastic Warp-Knitted Fabrics
Directory of Open Access Journals (Sweden)
Yu Zhi-Cai
2015-03-01
Full Text Available Multifunction elastic warp-knitted fabrics were fabricated on a crochet machine with the use of metal composite yarns/viscose yarn and bamboo polyester/ crisscross-section polyester hybrid yarns as the front face and back face of the knitted fabric structure, respectively. We investigated the effect of the blend ratio of bamboo charcoal/ crisscross-section polyester multiply yarns on the fabric's moisture comfort properties, such as water vapour transmission (WVT, water evaporation rate (WER, and water absorbency. The results showed that blending ratio significantly influenced WVT and WER. Moreover, antibacterial activity of the elastic warp- knitted fabric was tested against Staphylococcus aureus and Escherichia coli in accordance with AATCC 90-2011. Finally, the extension- stress value curves were used to analyse the elastic stretching property, and the fabric exhibited greater breaking elongation and lower stress value in the walewise than in the weft direction.
Mechanical properties of concrete with SAP. Part II: Modulus of elasticity
DEFF Research Database (Denmark)
Hasholt, Marianne Tange; Jespersen, Morten H. Seneka; Jensen, Ole Mejlhede
2010-01-01
In this study, focus is on the modulus of elasticity for concrete with superabsorbent polymers (SAP). The results show that based on composite theory it is possible to establish a model, which predicts overall concrete elasticity. The model assumes a three phase material of aggregate, cement paste......, and air with volume fractions of the three phases as well as elastic properties of paste and aggregates as input parameters. Addition of SAP changes the E-modulus, because it both has an influence on properties of the cement paste and on the volume of air voids. Here, the E-modulus is an example...... a more or less empirical relation. The results show that when introducing SAP, models of a more empirical nature can be misleading (and e.g. relations stated in codes are often of this empirical nature). The reason is twofold: First, the empirical models often have a general problem with the effect...
Low-temperature elastic properties of YbSbPt probed by ultrasound measurements
Nakanishi, Y.; Takahashi, S.; Ohyama, R.; Hasegawa, J.; Nakamura, M.; Suzuki, H.; Yoshizawa, M.
2018-03-01
The elastic properties of a single crystal of the half-Heusler compound YbSbPt have been investigated by means of the ultrasonic measurement. In particular, careful measurements of the temperature (T) dependent elastic constant C 11(T) was performed in the vicinity of its phase transition point near T N of 0.5 K. A clear step-like anomaly accompanied by spin-density-wave type antiferromagnetic (AFM) phase transition was found in the C 11(T) curve. The low-temperature magnetic phase diagram is proposed on the basis of the results. The phase diagram consists of, at least two main distinct phases: a low-field and high-field regime with a transition field of approximately 0.6 T at zero field. We discuss the low-temperature elastic property based on analysis of Landau-type free energy.
Elastic and thermal properties of silicon compounds from first-principles calculations
Energy Technology Data Exchange (ETDEWEB)
Hou, Haijun; Zhu, H.J. [Yancheng Institute of Technology (China). School of Materials Engineering; Cheng, W.H. [Yancheng Institute of Technology (China). Dept. of Light Chemical Engineering; Xie, L.H. [Sichuan Normal Univ., Chengdu (China). Inst. of Solid State Physics and School of Physics and Electronic Engineering
2016-11-01
The structural and elastic properties of V-Si (V{sub 3}Si, VSi{sub 2}, V{sub 5}Si{sub 3}, and V{sub 6}Si{sub 5}) compounds are studied by using first-principles method. The calculated equilibrium lattice parameters and formation enthalpy are in good agreement with the available experimental data and other theoretical results. The calculated results indicate that the V-Si compounds are mechanically stable. Elastic properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also obtained. The elastic anisotropies of V-Si compounds are investigated via the three-dimensional (3D) figures of directional dependences of reciprocals of Young's modulus. Finally, based on the quasi-harmonic Debye model, the internal energy, Helmholtz free energy, entropy, heat capacity, thermal expansion coefficient, Grueneisen parameter, and Debye temperature of V-Si compounds have been calculated.
Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.
2018-04-01
We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.
Directory of Open Access Journals (Sweden)
Ely Fernando Sacón Vera
2016-10-01
Full Text Available The effect of the incorporation of sweet potato flour, with 30% replacement in 1kg of wheat flour was evaluated to determine the behavior of elastic and mechanical properties during the kneading and baking stage of bread. For the evaluation the following varieties were studied: Morado Brazil, Morado Ecuador, Guayaco Morado, Ina and Toquecita, and the evaluated properties were: texture (hardness, elasticity, firmness, chewiness measured by a texture meter Bloomfield and volume was measured by INEN standard (NTE INEN 0530: 80. The design employed was completely at random, using analysis of variance at 5% significance level. The results obtained showed that elasticity attribute in texture variable presented significant differences (P <0.05. Analysis concluded that including Toquecita flour in the mixture to form the dough, had the highest elasticity of 13.32mm. However, Morado Ecuador variety flour presented a 6.24 mm elasticity value, ideal for both the malleability of the dough and the freshness of the bread, and concerning volume, the inclusion of Ecuador Morado flour and Ina in the formulation of bread, showed an increase in volume at 93.30 and 93.67cm3 respectively, close to the normed value for wheat flour bread.
Physical and elastic properties of marine sediments off Bombay, India
Digital Repository Service at National Institute of Oceanography (India)
SubbaRaju, L.V.; Ramana, Y.V.
45'N and 21 degrees 00N. Representative core samples preserving their natural state were also retrieved from the region in the water depths ranging from 5 to 70 m for the determination of physical properties in the laboratory. Data on the physical...
A Nanoscale Simulation Study of Elastic Properties of Gaspeite
Directory of Open Access Journals (Sweden)
Benazzouz Brahim-Khalil
2015-02-01
Full Text Available The study of structural and mechanical properties of carbonate rock is an interesting subject in engineering and its different applications. In this paper, the crystal structure of gaspeite (NiCO3 is investigated by carrying out molecular dynamics simulations based on energy minimization technique using an interatomic interaction potential.
Prediction of elastic properties for polymer-particle nanocomposites exhibiting an interphase
International Nuclear Information System (INIS)
Deng Fei; Van Vliet, Krystyn J
2011-01-01
Particle-polymer nanocomposites often exhibit mechanical properties described poorly by micromechanical models that include only the particle and matrix phases. Existence of an interfacial region between the particle and matrix, or interphase, has been posited and indirectly demonstrated to account for this effect. Here, we present a straightforward analytical approach to estimate effective elastic properties of composites comprising particles encapsulated by an interphase of finite thickness and distinct elastic properties. This explicit solution can treat nanocomposites that comprise either physically isolated nanoparticles or agglomerates of such nanoparticles; the same framework can also treat physically isolated nanoparticle aggregates or agglomerates of such aggregates. We find that the predicted elastic moduli agree with experiments for three types of particle-polymer nanocomposites, and that the predicted interphase thickness and stiffness of carbon black-rubber nanocomposites are consistent with measured values. Finally, we discuss the relative influence of the particle-polymer interphase thickness and stiffness to identify maximum possible changes in the macroscale elastic properties of such materials.
Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
DEFF Research Database (Denmark)
Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.
2012-01-01
constant is significantly larger than the C11 and C33 parameters, implying that black phosphorus is stiffer against strain along the a axis than along the b and c axes. From the calculated elastic constants, the mechanical properties, such as bulk modulus, shear modulus, Young's modulus, and Poisson...
Structural, vibrational, elastic and topological properties of PaN under pressure
DEFF Research Database (Denmark)
Modak, P.; K. Verma, Ashok; Svane, A.
2013-01-01
Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the groun...
Elastic properties of Na 2 O–ZnO–ZnF 2
Indian Academy of Sciences (India)
Elastic properties of Na2O–ZnO–ZnF2–B2O3 oxyfluoride glasses with different ZnF2 concentrations have been investigated using ultrasonic velocity measurements at room temperature, at a frequency of 10 MHz. Glasses prepared by melt quenching method were suitably polished for the ultrasonic velocity measurements ...
DEFF Research Database (Denmark)
Lazarov, Boyan Stefanov; Thomsen, Jon Juel; Snaeland, Sveinn Orri
2008-01-01
The aim of this article is to investigate how highfrequency (HF) excitation, combined with strong nonlinear elastic material behavior, influences the effective material or structural properties for low-frequency excitation and wave propagation. The HF effects are demonstrated on discrete linear s...
Ratnam, T. C.; Ghosh, D. P.; Negash, B. M.
2018-05-01
Conventional reservoir modeling employs variograms to predict the spatial distribution of petrophysical properties. This study aims to improve property distribution by incorporating elastic wave properties. In this study, elastic wave properties obtained from seismic inversion are used as input for an artificial neural network to predict neutron porosity in between well locations. The method employed in this study is supervised learning based on available well logs. This method converts every seismic trace into a pseudo-well log, hence reducing the uncertainty between well locations. By incorporating the seismic response, the reliance on geostatistical methods such as variograms for the distribution of petrophysical properties is reduced drastically. The results of the artificial neural network show good correlation with the neutron porosity log which gives confidence for spatial prediction in areas where well logs are not available.
The elastic and thermodynamic properties of ZrMo2 from first principles calculations
International Nuclear Information System (INIS)
Liu, Xian-Kun; Zhou, Wei; Zheng, Zhou; Peng, Shu-Ming
2014-01-01
Highlights: • Elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are calculated by first principles. • Mechanical stability is testified from elastic constants at zero pressure. • Phonon scattering of ZrMo 2 under different temperature are obtained. - Abstract: The elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic Debye model. The calculated lattice parameters are in good agreement with the available experimental data. The calculated elastic constants of ZrMo 2 increase monotonically with increasing pressure, and the relationship between the elastic constants and pressure show that ZrMo 2 satisfies the mechanical stability criteria under applied pressure (0–65 GPa). The related mechanical properties such as bulk modulus (B), shear modulus (G), Young’s modulus (E), and Poisson’s ratio (v) are also studied for polycrystalline of ZrMo 2 . The calculated B/G value shows that ZrMo 2 behaves in a ductile manner, and higher pressure can significantly improve the ductility of ZrMo 2 . The pressure and temperature dependencies of the relative volume, the bulk modulus, the elastic constants, the heat capacity and the thermal expansion coefficient, as well as the Grüneisen parameters are obtained and discussed by the quasi-harmonic Debye model in the ranges of 0–1800 K and 0–65 GPa
Energy Technology Data Exchange (ETDEWEB)
Sahli, B. [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Bouafia, H., E-mail: hamza.tssm@gmail.com [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Abidri, B.; Abdellaoui, A. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Hiadsi, S.; Akriche, A. [Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, département de Génie Physique, BP1505 El m’naouar, Oran (Algeria); Benkhettou, N.; Rached, D. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria)
2015-06-25
Highlights: • The ground state properties of SrUO{sub 3}-Perovskite were investigated. • Elastic constants and their related parameters were calculated. • Electronic properties are treated using GGA-PBEsol + U approach. - Abstract: In this paper, we investigate bulk properties of the cubic SrUO{sub 3}-Perovskite in their nonmagnetic (NM), antiferromagnetic (AFM) and ferromagnetic (FM) states using all-electron self consistent Full Potential Augmented Plane Waves plus local orbital (FP-(L)APW + lo) method within PBEsol Generalized Gradiant density approximations. Our calculation allowed us to predict that the more stable magnetic state of the cubic SrUO{sub 3}-Perovskite is that of the ferromagnetic (FM). This work is the first prediction of elastic constants and their related parameters (Young modulus, shear modulus, Poisson ratio, Zener anisotropy and the Debye temperature) for this cubic compound using Mehl method. We have employed the GGA(PBEsol) and GGA(PBEsol) + U to investigate the electronic band structure, density of states and electronic charge density of SrUO{sub 3}-Perovskite. The electronic band structure calculations revealed that SrUO{sub 3} exhibits metallic behavior. On the other hand the charge density plots for [1 1 0] direction indicates a strong ionic character along the Sr–O bond while the U–O bond has strong covalent character. Finally, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model to complete the fundamental characterization of cubic SrUO{sub 3}-Perovskite.
Material and elastic properties of Al-tobermorite in ancient roman seawater concrete
Jackson, Marie D.
2013-05-28
The material characteristics and elastic properties of aluminum-substituted 11 Å tobermorite in the relict lime clasts of 2000-year-old Roman seawater harbor concrete are described with TG-DSC and 29Si MAS NMR studies, along with nanoscale tomography, X-ray microdiffraction, and high-pressure X-ray diffraction synchrotron radiation applications. The crystals have aluminum substitution for silicon in tetrahedral bridging and branching sites and 11.49(3) Å interlayer (002) spacing. With prolonged heating to 350°C, the crystals exhibit normal behavior. The experimentally measured isothermal bulk modulus at zero pressure, K0, 55 ±5 GPa, is less than ab initio and molecular dynamics models for ideal tobermorite with a double-silicate chain structure. Even so, K0, is substantially higher than calcium-aluminum-silicate-hydrate binder (C-A-S-H) in slag concrete. Based on nanoscale tomographic study, the crystal clusters form a well connected solid, despite having about 52% porosity. In the pumiceous cementitious matrix, Al-tobermorite with 11.27 Å interlayer spacing is locally associated with phillipsite, similar to geologic occurrences in basaltic tephra. The ancient concretes provide a sustainable prototype for producing Al-tobermorite in high-performance concretes with natural volcanic pozzolans. © 2013 The American Ceramic Society.
Directory of Open Access Journals (Sweden)
Yuriy Natanzon
2008-01-01
Full Text Available We report ﬁrst principles calculations of the electronic and elastic properties of yttriastabilized tetragonal zirconium dioxide doped with metal oxides like: GeO2, TiO2, SiO2,MgO and Al2O3. It is shown that addition of such dopants aﬀects selected elastic propertiesof ZrO2, which is driven by the attraction of electron density by dopant atom and creationof stronger dopant–oxygen bonds. This eﬀect contributes to the increase of superplasticityof doped material.
Structure, elastic properties and phase stability of Cr1-xAlxN
International Nuclear Information System (INIS)
Mayrhofer, P.H.; Music, D.; Reeswinkel, Th.; Fuss, H.-G.; Schneider, J.M.
2008-01-01
The effect of composition and metal sublattice population on the phase stability, structure and elastic properties of cubic (c), hexagonal (h) and orthorhombic spin-polarized Cr 1-x Al x N was studied using ab initio calculations. Excellent correlation between ab initio and experimentally obtained lattice parameters and elastic constants was obtained. The energy of formation suggests that the cubic phase can be stabilized for x in the range 0.48-0.75, depending on the metal sublattice population. The broad range of x, which is also observed in experiments, can be understood by considering the Al distribution induced changes in the configurational contribution to the total energy
Elastic and Strength Properties of Heat-Treated Beech and Birch Wood
Directory of Open Access Journals (Sweden)
Vlastimil Borůvka
2018-04-01
Full Text Available This paper deals with the impact of heat treatment on the elastic and strength properties of two diffuse porous hardwoods, namely Fagus sylvatica and Betula pendula. Two degrees of the heat treatment were used at temperatures of 165 °C and 210 °C. The dynamic and static elasticity modulus, bending strength, impact toughness, hardness, and density were tested. It is already known that an increase in treatment temperature decreases the mechanical properties and, on the other hand, leads to a better shape and dimensional stability. Higher temperatures of the heat treatment correlated with lower elastic and strength properties. In the case of higher temperature treatments, the decline of tested properties was noticeable as a result of serious changes in the chemical composition of wood. It was confirmed that at higher temperature stages of treatment, there was a more pronounced decrease in beech properties compared to those of the birch, which was the most evident in their bending strength and hardness. Our research confirmed that there is no reason to consider birch wood to be of a lesser quality, although it is regarded by foresters as an inferior tree species. After the heat treatment, the wood properties are almost the same as in the case of beech wood.
Thermophysical and elastic properties of titanium carbonitrides containing molybdenum and tungsten
International Nuclear Information System (INIS)
Matsuda, Tetsushi; Matsubara, Hideaki
2013-01-01
Highlights: ► (Ti,Me)(C,N) sintered bodies were prepared by hot-pressing. ► The thermophysical and elastic properties of the carbonitrides were evaluated. ► The porosities of the specimens were less than 1%. ► The Young’s modulus decreases with increasing Mo content. ► The Debye temperatures decrease with increasing Mo/W content. -- Abstract: Titanium carbonitride has good mechanical properties such as high hardness and high Young’s modulus. It is a major raw material for Ti(C,N)-based cermets, and their properties are strongly dependent on the properties of titanium carbonitrides. The thermophysical and elastic properties of the carbonitride need to be systematically investigated, so as to be used for designing cutting tools and wear-resistant tools. The thermophysical and elastic properties of (Ti,Me)(C,N) (Me = Mo. W) sintered bodies prepared by hot-pressing at 2200 °C were evaluated. The porosities of the specimens were less than 1%. The Young’s modulus decreased with increasing Mo, which seems to be the result of vacancy formation. The thermal expansion coefficient, the thermal conductivity and the Debye temperatures of (Ti,Me)(C,N) sintered bodies decreased with increasing Mo/W content
Elastic properties of Sr- and Mg-doped lanthanum gallate at elevated temperature
Okamura, T.; Shimizu, S.; Mogi, M.; Tanimura, M.; Furuya, K.; Munakata, F.
The elastic moduli, i.e., Young's modulus, shear modulus and Poisson's ratio, of a sintered La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ bulk have been experimentally determined in the temperature range from room temperature to 1373 K using a resonance technique. Anomalous elastic properties were observed over a wide temperature range from 473 to 1173 K. In the results for internal friction and in X-ray diffraction measurements at elevated temperature, two varieties of structural changes were seen in La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ in the examined temperature range. The results agreed with the findings of a previous crystallographic study of the same composition system by Slater et al. In addition, the temperature range in which a successive structural change occurred in La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ was the same as that exhibiting the anomalous elastic properties. Taking all the results together, it can be inferred that the successive structural change in the significant temperature range is responsible for the elastic property anomaly of La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ.
Elastic properties of porous low-k dielectric nano-films
Zhou, W.; Bailey, S.; Sooryakumar, R.; King, S.; Xu, G.; Mays, E.; Ege, C.; Bielefeld, J.
2011-08-01
Low-k dielectrics have predominantly replaced silicon dioxide as the interlayer dielectric for interconnects in state of the art integrated circuits. In order to further reduce interconnect RC delays, additional reductions in k for these low-k materials are being pursued via the introduction of controlled levels of porosity. The main challenge for such dielectrics is the substantial reduction in elastic properties that accompanies the increased pore volume. We report on Brillouin light scattering measurements used to determine the elastic properties of these films at thicknesses well below 200 nm, which are pertinent to their introduction into present ultralarge scale integrated technology. The observation of longitudinal and transverse standing wave acoustic resonances and their transformation into traveling waves with finite in-plane wave vectors provides for a direct non-destructive measure of the principal elastic constants that characterize the elastic properties of these porous nano-scale films. The mode dispersion further confirms that for porosity levels of up to 25%, the reduction in the dielectric constant does not result in severe degradation in the Young's modulus and Poisson's ratio of the films.
Otsuki, Michio; Matsukawa, Hiroshi
2013-01-01
In many sliding systems consisting of solid object on a solid substrate under dry condition, the friction force does not depend on the apparent contact area and is proportional to the loading force. This behaviour is called Amontons' law and indicates that the friction coefficient, or the ratio of the friction force to the loading force, is constant. Here, however, using numerical and analytical methods, we show that Amontons' law breaks down systematically under certain conditions for an elastic object experiencing a friction force that locally obeys Amontons' law. The macroscopic static friction coefficient, which corresponds to the onset of bulk sliding of the object, decreases as pressure or system length increases. This decrease results from precursor slips before the onset of bulk sliding, and is consistent with the results of certain previous experiments. The mechanisms for these behaviours are clarified. These results will provide new insight into controlling friction. PMID:23545778
Otsuki, Michio; Matsukawa, Hiroshi
2013-01-01
In many sliding systems consisting of solid object on a solid substrate under dry condition, the friction force does not depend on the apparent contact area and is proportional to the loading force. This behaviour is called Amontons' law and indicates that the friction coefficient, or the ratio of the friction force to the loading force, is constant. Here, however, using numerical and analytical methods, we show that Amontons' law breaks down systematically under certain conditions for an elastic object experiencing a friction force that locally obeys Amontons' law. The macroscopic static friction coefficient, which corresponds to the onset of bulk sliding of the object, decreases as pressure or system length increases. This decrease results from precursor slips before the onset of bulk sliding, and is consistent with the results of certain previous experiments. The mechanisms for these behaviours are clarified. These results will provide new insight into controlling friction.
Ab initio study of the elastic properties of sodium chloride at high pressure
International Nuclear Information System (INIS)
Liu Lei; Bi Yan; Xu Jian; Chen Xiangrong
2010-01-01
The equation of state and elastic properties for B1- and B2-NaCl up to 160 GPa have been studied by using the density functional simulation within the generalized gradient approximation (GGA). The calculated lattice constants of NaCl agree well with experimental values in a precision of 0.1% over the pressure range studied. It is found that the cell volume decreases 5.5% at the phase transition point. All three independent elastic stiffness coefficients, c 11 , c 12 and c 44 for B1- and B2-NaCl are evaluated by a calculated stress tensor which was generated by forcing small strain to the optimized unit cell. The calculated zero-pressure elastic moduli, wave velocities, and their initial pressure dependences of B1-NaCl are in excellent agreement with experiments. Systematic investigation on the elasticity of NaCl has been done through four parameters, the Zener anisotropy ratio (A Z ), the acoustic anisotropy factor (A a ), the Cauchy deviation (δ), and the normalized elastic constants (c ij '). With the pressure, the Zener anisotropy ratio A Z decreases in the B1-phase, but increases in the B2-phase and reaches 1 at about 174 GPa, it suggests that NaCl would become elastic isotropic at this pressure range. The acoustic anisotropy factor A a shows the similar pressure behavior as A Z . The Cauchy deviation (δ)) increases with pressures, it demonstrates that in the interatomic interaction, the many-body contribution becomes more important at higher pressures. A discussion on the normalized elastic constants is also presented.
Local, atomic-level elastic strain measurements of metallic glass thin films by electron diffraction
Energy Technology Data Exchange (ETDEWEB)
Ebner, C. [Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna (Austria); Sarkar, R. [Department of Materials Science and Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Rajagopalan, J. [Department of Materials Science and Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Department of Mechanical and Aerospace Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Rentenberger, C., E-mail: christian.rentenberger@univie.ac.at [Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna (Austria)
2016-06-15
A novel technique is used to measure the atomic-level elastic strain tensor of amorphous materials by tracking geometric changes of the first diffuse ring of selected area electron diffraction patterns (SAD). An automatic procedure, which includes locating the centre and fitting an ellipse to the diffuse ring with sub-pixel precision is developed for extracting the 2-dimensional strain tensor from the SAD patterns. Using this technique, atomic-level principal strains from micrometre-sized regions of freestanding amorphous Ti{sub 0.45}Al{sub 0.55} thin films were measured during in-situ TEM tensile deformation. The thin films were deformed using MEMS based testing stages that allow simultaneous measurement of the macroscopic stress and strain. The calculated atomic-level principal strains show a linear dependence on the applied stress, and good correspondence with the measured macroscopic strains. The calculated Poisson’s ratio of 0.23 is reasonable for brittle metallic glasses. The technique yields a strain accuracy of about 1×10{sup −4} and shows the potential to obtain localized strain profiles/maps of amorphous thin film samples. - Highlights: • A TEM method to measure elastic strain in metallic glass films is proposed. • Method is based on tracking geometric changes in TEM diffraction patterns. • An automatic procedure is developed for extracting the local strain tensor. • Atomic-level strain in amorphous TiAl film was analysed during in-situ deformation. • Capability of the method to obtain micrometer scale strain profiles/maps is shown.
Structure and properties of joints of two-ply steel using ''elastic'' explosives
International Nuclear Information System (INIS)
Gel'man, A.S.; Savel'ev, S.A.; Kulakevich, Ya.S.; Sharypov, N.A.; Drogovejko, I.Z.; Domolego, I.E.
1980-01-01
Some experimental data on structure and properties of compounds during cladding of sheets made of St3 with sheets of nichrome and steel 12Kh18N10T with the use of ''elastic'' explosives are presented. It is shown that the use of ''elastic'' explosives permits to decrease r parameter sufficiently, (where r - is the ratio of explosive mass to the mass of throwen phate) that reduces considerably the specific consumption explosives in comparison with the consumption conventional mixture explosives. Peculiarities of tested ''elastic'' explosives make their application perspective in two cases - at cladding of complex curved surfaces (drums, tube blanks etc.), as sell as at applications of burst chambers, where explosive mass limits dimensions of cladding blanks and details [ru
Elastic properties of thin poly(vinyl alcohol)–cellulose nanocrystal membranes
International Nuclear Information System (INIS)
Pakzad, A; Yassar, R S; Simonsen, J
2012-01-01
In spite of extensive studies on the preparation and characterization of nanocomposite materials, the correlation of their properties at the nanoscale with those in bulk is a relatively unexplored area. This is of great importance, especially for materials with potential biomedical applications, where surface properties are as important in determining their applicability as bulk characteristics. In this study, the nanomechanical characteristics of thin poly(vinyl alcohol) (PVOH)–poly(acrylic acid) (PAA)–cellulose nanocrystal (CNC) membranes were studied using the nanoindentation module in an atomic force microscope (AFM) and the properties were compared with the macro-scale properties obtained by tensile tests. In general, the elastic properties measured by nanoindentation followed the same trend as macro-scale tensile tests except for the PVOH 85-PAA 0-CNC 15 sample. In comparison to the macro-scale elastic properties, the measured elastic moduli with AFM were higher. Macro-scale tensile test results indicated that, in the presence of PAA, incorporation of CNCs up to 20 wt% improved the elastic modulus of PVOH, but when no PAA was added, increasing the CNC content above 10 wt% resulted in their agglomeration and degradation in mechanical properties of PVOH. The discrepancy between macro-scale tensile tests and nanoindentation in the PVOH 85-PAA 0-CNC 15 sample was correlated to the high degree of inhomogeneity of CNC dispersion in the matrix. It was found that the composites reinforced with cellulose nanocrystals had smaller indentation imprints and the pile-up effect increased with the increase of cellulose nanocrystal content. (paper)
The first-principles calculations for the elastic properties of Zr2Al under compression
International Nuclear Information System (INIS)
Yuan Xiaoli; Wei Dongqing; Chen Xiangrong; Zhang Qingming; Gong Zizheng
2011-01-01
Graphical abstract: The calculated elastic constants C ij as a function of pressure P. Display Omitted Research highlights: → It is found that the five independent elastic constants increase monotonically with pressure. C 11 and C 33 vary rapidly as pressure increases, C 13 and C 12 becomes moderate. However, C 44 increases comparatively slowly with pressure. Figure shows excellent satisfaction of the calculated elastic constants of Zr 2 Al to these equations and hence in our calculation, the Zr 2 Al is mechanically stable at pressure up to 100 GPa. - Abstract: The first-principles calculations were applied to investigate the structural, elastic constants of Zr 2 Al alloy with increasing pressure. These properties are based on the plane wave pseudopotential density functional theory (DFT) method within the generalized gradient approximation (GGA) for exchange and correlation. The result of the heat of formation of Zr 2 Al crystal investigated is in excellent consistent with results from other study. The anisotropy, the shear modulus, and Young's modulus for the ideal polycrystalline Zr 2 Al are also studied. It is found that (higher) pressure can significantly improve the ductility of Zr 2 Al. Moreover, the elastic constants of Zr 2 Al increase monotonically and the anisotropies decrease with the increasing pressure. Finally, it is observed that Zr d electrons are mainly contributed to the density of states at the Fermi level.
International Nuclear Information System (INIS)
Khenata, R.; Sahnoun, M.; Baltache, H.; Rerat, M.; Reshak, Ali H.; Al-Douri, Y.; Bouhafs, B.
2005-01-01
Theoretical studies of structural, elastic and electronic properties of spinel MgAl 2 O 4 and ZnAl 2 O 4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found
Energy Technology Data Exchange (ETDEWEB)
Chakraborty, Tanmoy; Rogal, Jutta; Drautz, Ralf [Interdisciplinary Centre for Advanced Materials Simulation, Ruhr- Universitaet Bochum (Germany)
2016-07-01
Ti-Ta alloys are considered as promising materials for high temperature shape memory alloys as well as biomedical applications. The properties of these alloys have been shown to be strongly composition dependent. The temperature for the martensitic transformation between the high temperature cubic austenite and the low temperature orthorhombic martensite decreases linearly with increasing Ta content. Likewise, the elastic properties show clear trends with changing composition. We use density functional theory to investigate the involved phases in Ti-Ta where the disordered phases are treated by special quasi-random structures. To compare the stability of the involved phases as a function of temperature we calculate free energies using the quasi-harmonic Debye model. The obtained trends in the stability are consistent with experimentally measured transformation temperatures. Furthermore, we determine elastic properties which are in good agreement with experimentally observed trends.
Predicting the elastic properties of double-walled carbon nanotubes by molecular dynamics simulation
International Nuclear Information System (INIS)
Zhang Chenli; Shen Huishen
2008-01-01
Molecular dynamics simulation is performed on a double-walled carbon nanotube (DWCNT) to predict its elastic properties based on a double-walled shear deformable shell model. By direct buckling measurement, we present here a method for uniquely determining the effective wall thickness for the shell model. Accounting for two different kinds of DWCNTs by adding an inner or outer tube to a fiducial tube, the mechanical properties of DWCNTs are carefully investigated as compared with those of the fiducial tube. It is found that the predicted values of Young's and shear moduli depend strongly on the construction and helicity of DWCNTs, while the dependence on nanotube length is relatively small. The results also confirm that the temperature variation has a significant effect on the elastic properties of DWCNTs
Micro-CT based finite element models for elastic properties of glass-ceramic scaffolds.
Tagliabue, Stefano; Rossi, Erica; Baino, Francesco; Vitale-Brovarone, Chiara; Gastaldi, Dario; Vena, Pasquale
2017-01-01
In this study, the mechanical properties of porous glass-ceramic scaffolds are investigated by means of three-dimensional finite element models based on micro-computed tomography (micro-CT) scan data. In particular, the quantitative relationship between the morpho-architectural features of the obtained scaffolds, such as macroscopic porosity and strut thickness, and elastic properties, is sought. The macroscopic elastic properties of the scaffolds have been obtained through numerical homogenization approaches using the mechanical characteristics of the solid walls of the scaffolds (assessed through nanoindentation) as input parameters for the numerical simulations. Anisotropic mechanical properties of the produced scaffolds have also been investigated by defining a suitable anisotropy index. A comparison with morphological data obtained through the micro-CT scans is also presented. The proposed study shows that the produced glass-ceramic scaffolds exhibited a macroscopic porosity ranging between 29% and 97% which corresponds to an average stiffness ranging between 42.4GPa and 36MPa. A quantitative estimation of the isotropy of the macroscopic elastic properties has been performed showing that the samples with higher solid fractions were those closest to an isotropic material. Copyright © 2016 Elsevier Ltd. All rights reserved.
Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds
Tanto, A.; Chihi, T.; Ghebouli, M. A.; Reffas, M.; Fatmi, M.; Ghebouli, B.
2018-06-01
First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal.
Energy Technology Data Exchange (ETDEWEB)
Erba, A., E-mail: alessandro.erba@unito.it; Mahmoud, A.; Dovesi, R. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Belmonte, D. [DISTAV, Università di Genova, Corso Europa 26, 16132 Genoa (Italy)
2014-03-28
A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed.
International Nuclear Information System (INIS)
Erba, A.; Mahmoud, A.; Dovesi, R.; Belmonte, D.
2014-01-01
A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed
Anisotropic elastic and thermal properties of titanium borides by first-principles calculations
Energy Technology Data Exchange (ETDEWEB)
Sun, Liang; Gao, Yimin [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China); Xiao, Bing [Department of Physics and Quantum Theory Group, School of Science and Engineering, Tulane University, New Orleans, LA 70118 (United States); Li, Yefei, E-mail: yefeili@126.com [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China); Wang, Guoliang [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China)
2013-12-05
Highlights: •Elastic properties of titanium borides are calculated by first principles calculation. •Thermodynamical stability of titanium borides is analyzed. •Heat capacity and thermal expansion coefficient for titanium borides are calculated and compared. •Grüneisen parameters of titanium borides are calculated. -- Abstract: The anisotropic elastic and thermal expansions of the titanium borides (TiB{sub 2}, Ti{sub 3}B{sub 4}, TiB{sub P}nma and TiB{sub F}m3{sup ¯}m) are calculated from first-principles using density functional theory. All borides show different anisotropic elastic properties; the bulk, shear and Young’s moduli are consistent with those determined experimentally. The temperature dependence of thermal expansions is mainly caused by the restoration of thermal energy due to phonon excitations at low temperature. When the temperature is higher than 500 K, the volumetric coefficient is increased linearly by increasing temperature. Meanwhile, the heat capacities of titanium borides are obtained based on the knowledge of thermal expansion coefficient and the elasticity, the calculations are in good agreement with the experiments.
Moon, Juhyuk
2012-06-04
The structure and elasticity of tricalcium aluminate (C 3A) have been experimentally and theoretically studied. From high-pressure X-ray diffraction experiments, the bulk modulus of 102(6) and 110(3) GPa were obtained by fitting second- and third-order finite strain equation of state, respectively. First-principles calculations with a generalized gradient approximation gave an isotropic bulk modulus of 102.1 GPa and an isothermal bulk modulus of 106.0 GPa. The static calculations using the exchange-correlation functional show an excellent agreement with the experimental measurements. Based on the agreement, accurate elastic constants and other elastic moduli were computed. The slight difference of behavior at high pressure can be explained by the infiltration of pressure-transmitting silicone oil into structural holes in C 3A. The computed elastic and mechanical properties will be useful in understanding structural and mechanical properties of cementitious materials, particularly with the increasing interest in the advanced applications at the nanoscale. © 2012 The American Ceramic Society.
Moon, Juhyuk; Yoon, Seyoon; Wentzcovitch, Renata M.; Clark, Simon M.; Monteiro, Paulo J.M.
2012-01-01
The structure and elasticity of tricalcium aluminate (C 3A) have been experimentally and theoretically studied. From high-pressure X-ray diffraction experiments, the bulk modulus of 102(6) and 110(3) GPa were obtained by fitting second- and third-order finite strain equation of state, respectively. First-principles calculations with a generalized gradient approximation gave an isotropic bulk modulus of 102.1 GPa and an isothermal bulk modulus of 106.0 GPa. The static calculations using the exchange-correlation functional show an excellent agreement with the experimental measurements. Based on the agreement, accurate elastic constants and other elastic moduli were computed. The slight difference of behavior at high pressure can be explained by the infiltration of pressure-transmitting silicone oil into structural holes in C 3A. The computed elastic and mechanical properties will be useful in understanding structural and mechanical properties of cementitious materials, particularly with the increasing interest in the advanced applications at the nanoscale. © 2012 The American Ceramic Society.
Elastic extension of a local analysis facility on external clouds for the LHC experiments
Ciaschini, V.; Codispoti, G.; Rinaldi, L.; Aiftimiei, D. C.; Bonacorsi, D.; Calligola, P.; Dal Pra, S.; De Girolamo, D.; Di Maria, R.; Grandi, C.; Michelotto, D.; Panella, M.; Taneja, S.; Semeria, F.
2017-10-01
The computing infrastructures serving the LHC experiments have been designed to cope at most with the average amount of data recorded. The usage peaks, as already observed in Run-I, may however originate large backlogs, thus delaying the completion of the data reconstruction and ultimately the data availability for physics analysis. In order to cope with the production peaks, the LHC experiments are exploring the opportunity to access Cloud resources provided by external partners or commercial providers. In this work we present the proof of concept of the elastic extension of a local analysis facility, specifically the Bologna Tier-3 Grid site, for the LHC experiments hosted at the site, on an external OpenStack infrastructure. We focus on the Cloud Bursting of the Grid site using DynFarm, a newly designed tool that allows the dynamic registration of new worker nodes to LSF. In this approach, the dynamically added worker nodes instantiated on an OpenStack infrastructure are transparently accessed by the LHC Grid tools and at the same time they serve as an extension of the farm for the local usage.
Ferroelastic domains: mesoscopic mediators of elastic and diffusion properties of solids
International Nuclear Information System (INIS)
Redfern, S.A.T.
2002-01-01
Full text: Microstructure is well known to play a major role in determining the mechanical properties of a material such as its hardness, slip, ductility, and creep. Another important question is how microstructure affects the chemical reactivity of a material. Dislocations and vacancies greatly enhance transport of reactants, which increases reactivity. Fast diffusion is also believed to occur along grain boundaries, providing means for mass transport over distances of cm to metres. Here, however, I focus on the influence of (intra-grain) domain microstructures associated with structural phase transitions, in particular ferroelastic phase transitions and their associated domain walls. It has been found that these can cause a large increase in chemical reactivity. Examples include those found in measurement and computational simulation of transport and diffusion of Na and Li in perovskite structures and in quartz. It has been demonstrated that ferroelastic microstructure can exert a profound control on transport, providing a possible route to the synthesis and fabrication of novel devices. The bulk elastic properties of crystals are commonly affected by phase transitions occurring within them. For ferroelastic transitions Landau theory provides a good model of the critical behaviour of the elastic constants, with mean field behaviour being followed closely. But the influence of the microstructure that results from these transitions on the apparent elastic behaviour of materials can be even greater. The behaviour of the elastic storage modulus and elastic loss modulus of a strontium-calcium titanate perovskite as a function of temperature through the cubic-tetragonal phase transition. The large elastic loss ('tan delta') arises from the movement of domain walls under applied stress in the three-point bend geometry of the experiment, and their interaction with pinning centres and grain boundaries. The dynamics of domain movement and relaxation behave according to a
Effect of alloying on elastic properties of ZrN based transition metal nitride alloys
Kanoun, Mohammed; Goumri-Said, Souraya
2014-01-01
We report the effect of composition and metal sublattice substitutional element on the structural, elastic and electronic properties of ternary transition metal nitrides Zr1-xMxN with M=Al, Ti, Hf, V, Nb, W and Mo. The analysis of the elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio provides insights regarding the mechanical behavior of Zr1-xMxN. We predict that ternary alloys are more ductile compared to their parent binary compounds. The revealed trend in the mechanical behavior might help for experimentalists on the ability of tuning the mechanical properties during the alloying process by varying the concentration of the transition metal. © 2014 Elsevier B.V.
Effect of alloying on elastic properties of ZrN based transition metal nitride alloys
Kanoun, Mohammed
2014-09-01
We report the effect of composition and metal sublattice substitutional element on the structural, elastic and electronic properties of ternary transition metal nitrides Zr1-xMxN with M=Al, Ti, Hf, V, Nb, W and Mo. The analysis of the elastic constants, bulk modulus, shear modulus, Young\\'s modulus, and Poisson\\'s ratio provides insights regarding the mechanical behavior of Zr1-xMxN. We predict that ternary alloys are more ductile compared to their parent binary compounds. The revealed trend in the mechanical behavior might help for experimentalists on the ability of tuning the mechanical properties during the alloying process by varying the concentration of the transition metal. © 2014 Elsevier B.V.
Kagdada, Hardik L.; Jha, Prafulla K.; Śpiewak, Piotr; Kurzydłowski, Krzysztof J.
2018-04-01
The stability of GeTe in rhombohedral (R 3 m ), face centred cubic (F m 3 m ), and simple cubic (P m 3 m ) phases has been studied using density functional perturbation theory. The rhombohedral phase of GeTe is dynamically stable at 0 GPa, while F m 3 m and P m 3 m phases are stable at 3.1 and 33 GPa, respectively. The pressure-dependent phonon modes are observed in F m 3 m and P m 3 m phases at Γ and M points, respectively. The electronic and the thermoelectric properties have been investigated for the stable phases of GeTe. The electronic band gap for rhombohedral and F m 3 m phases of GeTe has been observed as 0.66 and 0.17 eV, respectively, while the P m 3 m phase shows metallic behavior. We have used the Boltzmann transport equation under a rigid band approximation and constant relaxation time approximation as implemented in boltztrap code for the calculation of thermoelectric properties of GeTe. The metallic behavior of P m 3 m phase gives a very low value of Seebeck coefficient compared to the other two phases as a function of temperature and the chemical potential μ. It is observed that the rhombohedral phase of GeTe exhibits higher thermoelectric performance. Due to the metallic nature of P m 3 m phase, negligible thermoelectric performance is observed compared to R 3 m and F m 3 m -GeTe. The calculated lattice thermal conductivities are low for F m 3 m -GeTe and high for R 3 m -GeTe. At the relatively higher temperature of 1350 K, the figure of merit ZT is found to be 0.7 for rhombohedral GeTe. The elastic constants satisfy the Born stability criteria for all three phases. The rhombohedral and F m 3 m phases exhibits brittleness and the P m 3 m phase shows ductile nature.
Temperature dependence of elastic properties in austenite and martensite of Ni-Mn-Ga epitaxial films
Czech Academy of Sciences Publication Activity Database
Heczko, Oleg; Seiner, Hanuš; Stoklasová, Pavla; Sedlák, Petr; Sermeus, J.; Glorieux, C.; Backen, A.; Fähler, S.; Landa, Michal
2018-01-01
Roč. 145, Feb (2018), s. 298-305 ISSN 1359-6454 R&D Projects: GA ČR GA17-00062S Institutional support: RVO:68378271 ; RVO:61388998 Keywords : magnetic shape memory alloys * elastic properties * surface acoustic waves * Ni 2 MnGa * NiMnGa Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Acoustics (UT-L) Impact factor: 5.301, year: 2016
Czech Academy of Sciences Publication Activity Database
Kocourek, Tomáš; Růžek, Michal; Landa, Michal; Jelínek, Miroslav; Mikšovský, Jan; Kopeček, Jaromír
2011-01-01
Roč. 205, č. 2 (2011), S67-S70 ISSN 0257-8972 R&D Projects: GA ČR(CZ) GA101/09/0702 Institutional research plan: CEZ:AV0Z10100522; CEZ:AV0Z20760514 Keywords : RUS-resonant ultrasound spectroscopy * PLD * diamond-like carbon * elastic properties * AFM nanoindentation Subject RIV: BH - Optics, Masers, Lasers Impact factor: 1.867, year: 2011
Relationship between swelling and elastic properties in neutron-irradiated 316 stainless steel
International Nuclear Information System (INIS)
Bates, J.F.
1976-04-01
The results encompass elastic property measurements on several alloys, which differ in silicon, molybdenum and phosphorus contents but have a nominal 316 stainless steel composition. It is shown that there is a good correlation between the initial shear modulus of the material and the resultant swelling rate of that material. It is also shown that the bias factor concept does not satisfactorily account for the observed compositional sensitivity of swelling in the alloys investigated. 6 fig
International Nuclear Information System (INIS)
Pan, Z.L.
2010-01-01
Excel, a Zr alloy which contains 3.5%Sn, 0.8%Nb and 0.8%Mo, shows high strength, good corrosion resistance, excellent creep-resistance and dimension stability and thus is selected as a candidate pressure tube material for CANDU-SCWR. In the present work, the delayed hydride cracking properties (K IH and the DHC growth rates), the hydrogen solubility and elastic modulus were measured in the irradiated and unirradiated Excel pressure tube material. (author)
Elastic and strength properties of Hanford concrete mixes at room and elevated temperatures
International Nuclear Information System (INIS)
Abrams, M.S.; Gillen, M.; Campbell, D.H.
1979-03-01
The effects of long-term exposure to elevated temperatures on the physical properties of concrete mixes used in Hanford radioactive waste storage tanks were determined. Temperature had a significant effect on the elastic modulus of concretes. Poisson's ratio determined by the sonic method remained relatively constant. The splitting tensile strength increased rapidly up to 190 days of age. Then strength decreased to about 350 days and either leveled off or increased from that point on. Compressive strength data were erratic
Elżbieta Piesowicz; Sandra Paszkiewicz; Anna Szymczyk
2016-01-01
A series of poly(trimethylene terephthalate)-block-poly(ethylene oxide) (PTT-b-PEOT) copolymers with different compositions of rigid PTT and flexible PEOT segments were synthesized via condensation in the melt. The influence of the block length and the block ratio on the micro-separated phase structure and elastic properties of the synthesized multiblock copolymers was studied. The PEOT segments in these copolymers were kept constant at 1130, 2130 or 3130 g/mol, whereas the PTT content varied...
LINER galaxy properties and the local environment
Coldwell, Georgina V.; Alonso, Sol; Duplancic, Fernanda; Mesa, Valeria
2018-05-01
We analyse the properties of a sample of 5560 low-ionization nuclear emission-line region (LINER) galaxies selected from SDSS-DR12 at low red shift, for a complete range of local density environments. The host LINER galaxies were studied and compared with a well-defined control sample of 5553 non-LINER galaxies matched in red shift, luminosity, morphology and local density. By studying the distributions of galaxy colours and the stellar age population, we find that LINERs are redder and older than the control sample over a wide range of densities. In addition, LINERs are older than the control sample, at a given galaxy colour, indicating that some external process could have accelerated the evolution of the stellar population. The analysis of the host properties shows that the control sample exhibits a strong relation between colours, ages and the local density, while more than 90 per cent of the LINERs are redder and older than the mean values, independently of the neighbourhood density. Furthermore, a detailed study in three local density ranges shows that, while control sample galaxies are redder and older as a function of stellar mass and density, LINER galaxies mismatch the known morphology-density relation of galaxies without low-ionization features. The results support the contribution of hot and old stars to the low-ionization emission although the contribution of nuclear activity is not discarded.
Glushkov, E. V.; Glushkova, N. V.; Evdokimov, A. A.
2018-01-01
Numerical simulation of traveling wave excitation, propagation, and diffraction in structures with local inhomogeneities (obstacles) is computationally expensive due to the need for mesh-based approximation of extended domains with the rigorous account for the radiation conditions at infinity. Therefore, hybrid numerical-analytic approaches are being developed based on the conjugation of a numerical solution in a local vicinity of the obstacle and/or source with an explicit analytic representation in the remaining semi-infinite external domain. However, in standard finite-element software, such a coupling with the external field, moreover, in the case of multimode expansion, is generally not provided. This work proposes a hybrid computational scheme that allows realization of such a conjugation using a standard software. The latter is used to construct a set of numerical solutions used as the basis for the sought solution in the local internal domain. The unknown expansion coefficients on this basis and on normal modes in the semi-infinite external domain are then determined from the conditions of displacement and stress continuity at the boundary between the two domains. We describe the implementation of this approach in the scalar and vector cases. To evaluate the reliability of the results and the efficiency of the algorithm, we compare it with a semianalytic solution to the problem of traveling wave diffraction by a horizontal obstacle, as well as with a finite-element solution obtained for a limited domain artificially restricted using absorbing boundaries. As an example, we consider the incidence of a fundamental antisymmetric Lamb wave onto surface and partially submerged elastic obstacles. It is noted that the proposed hybrid scheme can also be used to determine the eigenfrequencies and eigenforms of resonance scattering, as well as the characteristics of traveling waves in embedded waveguides.
Mikhailov, SE
2006-01-01
Copyright @ 2006 Tech Science Press A quasi-static mixed boundary value problem of elastic damage mechanics for a continuously inhomogeneous body is considered. Using the two-operator Green-Betti formula and the fundamental solution of an auxiliary homogeneous linear elasticity with frozen initial, secant or tangent elastic coe±cients, a boundary-domain integro-differential formulation of the elasto-plastic problem with respect to the displacement rates and their gradients is derived. Usin...
Optimised robot-based system for the exploration of elastic joint properties.
Frey, M; Burgkart, R; Regenfelder, F; Riener, R
2004-09-01
Numerous publications provide measured biomechanical data relating to synovial joints. However, in general, they do not reflect the non-linear elastic joint properties in detail or do not consider all degrees of freedom (DOF), or the quantity of data is sparse. To perform more comprehensive, extended measurements of elastic joint properties, an optimised robot-based approach was developed. The basis was an industrial, high-precision robot that was capable of applying loads to the joint and measuring the joint displacement in 6 DOF. The system was equipped with novel, custom-made control hardware. In contrast to the commonly used sampling rates that are below 100 Hz, a rate of 4 kHz was realised for each DOF. This made it possible to implement advanced, highly dynamic, quasi-continuous closed-loop controllers. Thus oscillations of the robot were avoided, and measurements were speeded up. The stiffness of the entire system was greater than 44 kNm(-1) and 22 Nm deg(-1), and the maximum difference between two successive measurements was less than 0.5 deg. A sophisticated CT-based referencing routine facilitated the matching of kinematic data with the individual anatomy of the tested joint. The detailed detection of the elastic varus-valgus properties of a human knee joint is described, and the need for high spatial resolution is demonstrated.
International Nuclear Information System (INIS)
Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A.
2015-01-01
The structural, elastic, and vibrational properties of yttrium aluminum garnet Y 3 Al 5 O 12 are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y 3 Al 5 O 12 and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa
Chen, Zhangwei; Wang, Xin; Giuliani, Finn; Atkinson, Alan
2015-01-01
Mechanical properties of porous SOFC electrodes are largely determined by their microstructures. Measurements of the elastic properties and microstructural parameters can be achieved by modelling of the digitally reconstructed 3D volumes based on the real electrode microstructures. However, the reliability of such measurements is greatly dependent on the processing of raw images acquired for reconstruction. In this work, the actual microstructures of La0.6Sr0.4Co0.2Fe0.8O3-δ (LSCF) cathodes sintered at an elevated temperature were reconstructed based on dual-beam FIB/SEM tomography. Key microstructural and elastic parameters were estimated and correlated. Analyses of their sensitivity to the grayscale threshold value applied in the image segmentation were performed. The important microstructural parameters included porosity, tortuosity, specific surface area, particle and pore size distributions, and inter-particle neck size distribution, which may have varying extent of effect on the elastic properties simulated from the microstructures using FEM. Results showed that different threshold value range would result in different degree of sensitivity for a specific parameter. The estimated porosity and tortuosity were more sensitive than surface area to volume ratio. Pore and neck size were found to be less sensitive than particle size. Results also showed that the modulus was essentially sensitive to the porosity which was largely controlled by the threshold value.
Beyond local effective material properties for metamaterials
Mnasri, K.; Khrabustovskyi, A.; Stohrer, C.; Plum, M.; Rockstuhl, C.
2018-02-01
To discuss the properties of metamaterials on physical grounds and to consider them in applications, effective material parameters are usually introduced and assigned to a given metamaterial. In most cases, only weak spatial dispersion is considered. It allows to assign local material properties, e.g., a permittivity and a permeability. However, this turned out to be insufficient. To solve this problem, we study here the effective properties of metamaterials with constitutive relations beyond a local response and take strong spatial dispersion into account. This research requires two contributions. First, bulk properties in terms of eigenmodes need to be studied. We particularly investigate the isofrequency surfaces of their dispersion relation are investigated and compared to those of an actual metamaterial. The significant improvement to effectively describe it provides evidence for the necessity to use nonlocal material laws in the effective description of metamaterials. Second, to be able to capitalize on such constitutive relations, also interface conditions need to be known. They are derived in this contribution for our form of the nonlocality using a generalized (weak) formulation of Maxwell's equations. Based on such interface conditions, Fresnel expressions are obtained that predict the amplitude of the reflected and transmitted plane wave upon illuminating a slab of such a nonlocal metamaterial. This all together offers the necessary means for the in-depth analysis of metamaterials characterized by strong spatial dispersion. The general formulation we choose here renders our approach applicable to a wide class of metamaterials.
International Nuclear Information System (INIS)
Music, Denis; Schneider, Jochen M
2008-01-01
We have studied the correlation between chemical composition, structure, chemical bonding and elastic properties of amorphous B 6 O based solids using ab initio molecular dynamics. These solids are of different chemical compositions, but the elasticity data appear to be a function of density. This is in agreement with previous experimental observations. As the density increases from 1.64 to 2.38 g cm -3 , the elastic modulus increases from 74 to 253 GPa. This may be understood by analyzing the cohesive energy and the chemical bonding of these compounds. The cohesive energy decreases from -7.051 to -7.584 eV/atom in the elastic modulus range studied. On the basis of the electron density distributions, Mulliken analysis and radial distribution functions, icosahedral bonding is the dominating bonding type. C and N promote cross-linking of icosahedra and thus increase the density, while H hinders the cross-linking by forming OH groups. The presence of icosahedral bonding is independent of the density
Energy Technology Data Exchange (ETDEWEB)
Saha, Sourav, E-mail: ssaha09@me.buet.ac.bd; Mojumder, Satyajit; Mahboob, Monon [Department of Mechanical Engineering, Bangladesh University of Engineering and Technology, Dhaka-1000 (Bangladesh); Islam, M. Zahabul [Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802 (United States)
2016-07-12
Tungsten is a promising material and has potential use as battery anode. Tungsten nanowires are gaining attention from researchers all over the world for this wide field of application. In this paper, we investigated effect of temperature and geometric parameters (diameter and aspect ratio) on elastic properties of Tungsten nanowire. Aspect ratios (length to diameter ratio) considered are 8:1, 10:1, and 12:1 while diameter of the nanowire is varied from 1-4 nm. For 2 nm diameter sample (aspect ratio 10:1), temperature is varied (10 K ~ 1500 K) to observe elastic behavior of Tungsten nanowire under uniaxial tensile loading. EAM potential is used for molecular dynamic simulation. We applied constant strain rate of 10{sup 9} s{sup −1} to deform the nanowire. Elastic behavior is expressed through stress vs. strain plot. We also investigated the fracture mechanism of tungsten nanowire and radial distribution function. Investigation suggests peculiar behavior of Tungsten nanowire in nano-scale with double peaks in stress vs. strain diagram. Necking before final fracture suggests that actual elastic behavior of the material is successfully captured through atomistic modeling.
Directory of Open Access Journals (Sweden)
H.Y. Wang
2012-03-01
Full Text Available The density-functional theory (DFT and density-functional perturbation theory (DFPT are employed to study the pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe. The calculated elastic constants and phonon spectra from 0 GPa to 15 GPa are compared with the available experimental data. Generally, our calculated values are overestimated with experimental data, but agree well with recent other theoretical values. The discrepancies with experimental data are due to the use of local density approximation (LDA and effect of temperature. In this work, in order to compare with experimental data, we calculated and discussed the pressure derivatives of elastic constants, the pressure dependence of dynamical effect charge, and mode Grüneisen parameter at Γ.
The Effect of Knitting Parameter and Finishing on Elastic Property of PET/PBT Warp Knitted Fabric
Directory of Open Access Journals (Sweden)
Chen Qing
2017-12-01
Full Text Available This study investigated the elastic elongation and elastic recovery of the elastic warp knittedfabric made of PET( polyethylene terephthalate and PBT(polybutylene terephthalate filament. Using 50/24F PET and 50D/24F PBT in two threadingbars, the tricot, locknit and satin warp knitted fabrics were produced on the E28 tricot warpknitting machine. The knitting parameters influencing the elastic elongation under 100N wereanalyzed in terms of fabric structure, yarn run-in speed and drawing density set on machine.Besides, dyeing temperature and heat setting temperature/time were also examined in order toretain proper elastic elongation and elastic recovery. The relationship between elastic elongationand knitting parameter and finishing parameter were analyzed. Finally, the elastic recovery ofPET/PBT warp knitted fabric was examined to demonstrate the elastic property of final finishedfabric. This study could help us to further exploit the use of PET/PBT warp knitted fabric in thedevelopment of elastic garment in future.
International Nuclear Information System (INIS)
Zharikov, E.V.; Zagumennyj, A.I.; Kitaeva, V.F.; Lutts, G.B.; Terskov, D.B.
1991-01-01
The Gd-Sc-Al garnet (GSAG) crystals grown from the melt with composition Gd 2.88 Sc 1.89 Al 3.23 O 12 , were investigated. The GSAG doped with chromium was also studied. The Mandelstam-Brillouin (MB) light scattering in the GSAG crystals was observed. The garnet elastic components were determined using the data on the MB component shifts, the products of the elastic constants by molar volume were calculated as well. The GSAG is elastically anisotropic. The doping addition introduction do not cause noticeable change in the elastic properties. The obtained values of elastic constants and their combinations for GSAG were compared with the data for aluminium and gallium garnets. The comparison has shown that the values of elastic constants for GSAG is closer to those for Gd-Sc-Ga garnet than to the corresponding values for the Y-Al one
Malo, M K H; Rohrbach, D; Isaksson, H; Töyräs, J; Jurvelin, J S; Tamminen, I S; Kröger, H; Raum, K
2013-04-01
Tissue level structural and mechanical properties are important determinants of bone strength. As an individual ages, microstructural changes occur in bone, e.g., trabeculae and cortex become thinner and porosity increases. However, it is not known how the elastic properties of bone change during aging. Bone tissue may lose its elasticity and become more brittle and prone to fractures as it ages. In the present study the age-dependent variation in the spatial distributions of microstructural and microelastic properties of the human femoral neck and shaft were evaluated by using acoustic microscopy. Although these properties may not be directly measured in vivo, there is a major interest to investigate their relationships with the linear elastic measurements obtained by diagnostic ultrasound at the most severe fracture sites, e.g., the femoral neck. However, before the validity of novel in vivo techniques can be established, it is essential to understand the age-dependent variation in tissue elastic properties and porosity at different skeletal sites. A total of 42 transverse cross-sectional bone samples were obtained from the femoral neck (Fn) and proximal femoral shaft (Ps) of 21 men (mean±SD age 47.1±17.8, range 17-82years). Samples were quantitatively imaged using a scanning acoustic microscope (SAM) equipped with a 50MHz ultrasound transducer. Distributions of the elastic coefficient (c33) of cortical (Ct) and trabecular (Tr) tissues and microstructure of cortex (cortical thickness Ct.Th and porosity Ct.Po) were determined. Variations in c33 were observed with respect to tissue type (c33Trc33(Ct.Fn)=35.3GPa>c33(Tr.Ps)=33.8GPa>c33(Tr.Fn)=31.9GPa), and cadaver age (R(2)=0.28-0.46, pbone tissue were observed. These findings may explain in part the increase in susceptibility to suffer low energy fractures during aging and highlight the potential of ultrasound in clinical osteoporosis diagnostics. Copyright © 2013 Elsevier Inc. All rights reserved.
Localized instabilities and spinodal decomposition in driven systems in the presence of elasticity
Meca, Esteban; Münch, Andreas; Wagner, Barbara
2018-01-01
We study numerically and analytically the instabilities associated with phase separation in a solid layer on which an external material flux is imposed. The first instability is localized within a boundary layer at the exposed free surface by a process akin to spinodal decomposition. In the limiting static case, when there is no material flux, the coherent spinodal decomposition is recovered. In the present problem, stability analysis of the time-dependent and nonuniform base states as well as numerical simulations of the full governing equations are used to establish the dependence of the wavelength and onset of the instability on parameter settings and its transient nature as the patterns eventually coarsen into a flat moving front. The second instability is related to the Mullins-Sekerka instability in the presence of elasticity and arises at the moving front between the two phases when the flux is reversed. Stability analyses of the full model and the corresponding sharp-interface model are carried out and compared. Our results demonstrate how interface and bulk instabilities can be analyzed within the same framework which allows us to identify and distinguish each of them clearly. The relevance for a detailed understanding of both instabilities and their interconnections in a realistic setting is demonstrated for a system of equations modeling the lithiation and delithiation processes within the context of lithium ion batteries.
The local response of elastic tubes and shells to spherical pressure pulse loading
International Nuclear Information System (INIS)
Thompson, J.J.; Holy, Z.J.
1977-01-01
This paper develops a formulation and numerical solution technique for calculating the peak transient stresses developed in tubes or shells with external and internal acoustic media, as a result of shock loadings which may be represented as originating from external or internal point symmetric or dipole sources. The field of application is intended to be the local peak response of the cylindrical fuel cans, core barrels, pressure vessels, pipes and containment shells of Nuclear Reactor Technology, subjected to transient pressure shock loadings for a variety of operational or accident conditions, which cannot adequately be described as one dimensional plane shocks, for which elastic shell responses have been presented by other workers. The work reported here concerns the basic problem of an infinite static fluid filled hollow cylinder of arbitrary thickness, in an infinite static fluid medium, with a source at an arbitrary internal or external radial location. An acoustic model is used, with acoustic damping due to radiation as the only possible damping mechanism. The formulation and solution technique is based on the availability of the multi-dimensional Fast Fourier Transform algorithm. The basic result is the representation, in cylindrical co-ordinates, of the two dimensional (time and axial co-ordinate) Fourier Transform of the infinite medium frequency response function for outgoing waves from a point symmetrical source, as a series of azimuthal Fourier harmonics, from which the result for a dipole source of arbitrary orientation follows. Where possible numerical results will be presented
Thermodynamic and elastic properties of hexagonal ZnO under high temperature
International Nuclear Information System (INIS)
Wang, Feng; Wu, Jinghe; Xia, Chuanhui; Hu, Chenghua; Hu, Chunlian; Zhou, Ping; Shi, Lingna; Ji, Yanling; Zheng, Zhou; Liu, Xiankun
2014-01-01
Highlights: • A new method is applied to predict crystal constants of hexagonal crystal under high temperature. • Elastic properties of ZnO under high temperature are obtained exactly. • Thermodynamic properties of ZnO under high temperature are attained too. - Abstract: Studies on thermodynamic and elastic properties of hexagonal ZnO (wurtzite structure) under high temperature have not been reported usually from no matter experimental or theoretic methods. In this work, we study these properties by ab-initio together with quasi-harmonic Debye model. The value of C v tends to the Petit and Dulong limit at high temperature under any pressure, 49.73 J/mol K. And C v is greatly limited by pressure at intermediate temperatures. Nevertheless, the limit effect on C v caused by pressure is not obvious under low as well as very high temperature. The thermal expansions along a or c axis are almost same under temperature, which increase with temperature like a parabola. C 11 , C 33 , C 12 and C 13 decrease with temperature a little, which means that mechanics properties are weakened respectively
Mechanical properties of two-way grid shells optimized considering roundness and elastic stiffness
International Nuclear Information System (INIS)
Ogawa, Toshiyuki; Yuta, Nishikawa; Rie, Tateishi; Ohsaki, Makoto
2002-01-01
A single-layer two-way grid shell defined by Bezier surface is optimized by coordinates of the control points as design variables. The purpose of this paper is to find optimal shapes considering roundness and elastic stiffness, and to investigate their mechanical properties. The distance of the center of curvature from the specified point is used for formulating the objective function for generating a round shape. Consider next a problem of minimizing the compliance as mechanical performance measure. The compliance is defined by the external work against the static loads applied to the nodes. The mechanically optimal shape is different from the round shape. Therefore, the multi objective optimization problem is formulated for optimizing the two objectives, which are roundness and the elastic stiffness defined by using the compliance. The constraint method is used for obtaining Pareto optimal solutions between the two objectives. We optimize single-layer two-way grid shells with square and rectangle plans. Mechanical properties of the optimal shapes are investigated by compliance and the distributions of axial force and bending moment. The round shape is significantly dominated by the bending moment and its compliance is large. The bending moment of the mechanically optimal shape is not very large, and the latticed shell has large stiffness through axial deformation. A trade-off shape is round enough, and the influence of the bending moment is smaller than that of the optimal round shape and the elastic stiffness is moderately large
Field characterization of elastic properties across a fault zone reactivated by fluid injection
Jeanne, Pierre; Guglielmi, Yves; Rutqvist, Jonny; Nussbaum, Christophe; Birkholzer, Jens
2017-08-01
We studied the elastic properties of a fault zone intersecting the Opalinus Clay formation at 300 m depth in the Mont Terri Underground Research Laboratory (Switzerland). Four controlled water injection experiments were performed in borehole straddle intervals set at successive locations across the fault zone. A three-component displacement sensor, which allowed capturing the borehole wall movements during injection, was used to estimate the elastic properties of representative locations across the fault zone, from the host rock to the damage zone to the fault core. Young's moduli were estimated by both an analytical approach and numerical finite difference modeling. Results show a decrease in Young's modulus from the host rock to the damage zone by a factor of 5 and from the damage zone to the fault core by a factor of 2. In the host rock, our results are in reasonable agreement with laboratory data showing a strong elastic anisotropy characterized by the direction of the plane of isotropy parallel to the laminar structure of the shale formation. In the fault zone, strong rotations of the direction of anisotropy can be observed. The plane of isotropy can be oriented either parallel to bedding (when few discontinuities are present), parallel to the direction of the main fracture family intersecting the zone, and possibly oriented parallel or perpendicular to the fractures critically oriented for shear reactivation (when repeated past rupture along this plane has created a zone).
Musari, A. A.; Orukombo, S. A.
2018-03-01
Barium chalcogenides are known for their high-technological importance and great scientific interest. Detailed studies of their elastic, mechanical, dynamical and thermodynamic properties were carried out using density functional theory and plane-wave pseudo potential method within the generalized gradient approximation. The optimized lattice constants were in good agreement when compared with experimental data. The independent elastic constants, calculated from a linear fit of the computed stress-strain function, were used to determine the Young’s modulus (E), bulk modulus (B), shear modulus (G), Poisson’s ratio (σ) and Zener’s anisotropy factor (A). Also, the Debye temperature and sound velocities for barium chalcogenides were estimated from the three independent elastic constants. The calculations of phonon dispersion showed that there are no negative frequencies throughout the Brillouin zone. Hence barium chalcogenides have dynamically stable NaCl-type crystal structure. Finally, their thermodynamic properties were calculated in the temperature range of 0-1000 K and their constant-volume specific heat capacities at room-temperature were reported.
Directory of Open Access Journals (Sweden)
Elżbieta Piesowicz
2016-06-01
Full Text Available A series of poly(trimethylene terephthalate-block-poly(ethylene oxide (PTT-b-PEOT copolymers with different compositions of rigid PTT and flexible PEOT segments were synthesized via condensation in the melt. The influence of the block length and the block ratio on the micro-separated phase structure and elastic properties of the synthesized multiblock copolymers was studied. The PEOT segments in these copolymers were kept constant at 1130, 2130 or 3130 g/mol, whereas the PTT content varied from 30 up to 50 wt %. The phase separation was assessed using differential scanning calorimetry (DSC and dynamic mechanical thermal analysis (DMTA. The crystal structure of the synthesised block copolymers and their microstructure on the manometer scale was evaluated by using WAXS and SAXS analysis. Depending on the PTT/PEOT ratio, but also on the rigid and flexible segment length in PTT-b-PEO copolymers, four different domains were observed i.e.,: a crystalline PTT phase, a crystalline PEO phase (which exists for the whole series based on three types of PEOT segments, an amorphous PTT phase (only at 50 wt % content of PTT rigid segments and an amorphous PEO phase. Moreover, the elastic deformability and reversibility of PTT-b-PEOT block copolymers were studied during a cyclic tensile test. Determined values of permanent set resultant from maximum attained stain (100% and 200% for copolymers were used to evaluate their elastic properties.
International Nuclear Information System (INIS)
Bernard, Charlotte; Marsaudon, Sophie; Boisgard, Rodolphe; Aime, Jean-Pierre
2008-01-01
In this paper we address the mechanical properties of carbon nanotubes anchored to atomic force microscopy (AFM) tips in a detailed analysis of experimental results and exhaustive description of a simple model. We show that volume elastic and surface adhesive forces both contribute to the dynamical AFM experimental signals. Their respective weights depend on the nanotube properties and on an experimental parameter: the oscillation amplitude. To quantify the elastic and adhesive contributions, a simple analytical model is used. It enables analytical expressions of the resonance frequency shift and dissipation that can be measured in the atomic force microscopy dynamical frequency modulation mode. It includes the nanotube adhesive contribution to the frequency shift. Experimental data for single-wall and multi-wall carbon nanotubes compare well to the model predictions for different oscillation amplitudes. Three parameters can be extracted: the distance necessary to unstick the nanotube from the surface and two spring constants corresponding to tube compression and to the elastic force required to overcome the adhesion force
Energy Technology Data Exchange (ETDEWEB)
Rouhi, Saeed, E-mail: s_rouhi@iaul.ac.ir
2017-05-15
In this paper, the mechanical properties of the R-graphynes are investigated by using molecular dynamics simulations. For this purpose, the uniaxial strain is applied on the nanosheets. The effects of R-graphyne chirality and dimension on their fracture and elastic properties are investigated. It is shown that the fracture properties of the armchair R-graphyne are approximately independent from the nanosheet sizes. However, a clear dependence is observed in the fracture properties of the zigzag R-graphyne on the nanosheet dimensions. Comparing the elastic modulus of the armchair and zigzag R-graphynes, it is shown that for the same sizes, the elastic modulus of armchair R-graphyne is approximately equal to 2.5 times of the elastic modulus of the zigzag ones. Pursuing the fracture process of R-graphynes with different chiralities, it is represented that the fracture propagates in the zigzag nanosheet with a higher velocity than the armchair ones.
Structural, elastic, and electronic properties of compressed ZnP{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Huang, Hong-Mei [School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116 (China); Li, Yan-Ling, E-mail: ylli@jsnu.edu.cn [School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116 (China); Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Zeng, Zhi [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)
2013-06-15
The structural, elastic and electronic properties of compressed ZnP{sub 2} were investigated by first-principles total energy calculations. The optimized equilibrium structural parameters agree well with those of experiments for α-ZnP{sub 2} and β-ZnP{sub 2} at zero pressure. α-ZnP{sub 2} transforms into I4{sub 1}/22 phase (referred as γ-ZnP{sub 2}) at 11 GPa, which is an indirect band-gap (∼0.78 eV) semiconductor. Space group of low pressure phase is the subgroup of that of high pressure phase. The calculated elastic constants for α-ZnP{sub 2} and β-ZnP{sub 2} at zero pressure as well as γ-ZnP{sub 2} at phase transition pressure determine their stability mechanically. Phonon calculation confirms dynamical stability of γ-ZnP{sub 2}.
Elastic, thermal and high pressure structural properties of heavy rare earth antimonides
International Nuclear Information System (INIS)
Soni, P.; Pagare, G.; Sanyal, S.P.
2009-01-01
Pressure induced structural phase transition of two heavy rare earth antimonides (RESb; RE=Ho, Er) have been studied theoretically by using an inter-ionic potential theory. This method has been found quite satisfactory in the case of pnictides of rare earth and describes the crystal properties in the framework of rigid-ion modal. The long-range Coulomb interaction, short-range repulsive interaction and van der Waals (vdW) interactions are properly incorporated in this theory. These compounds exhibit first order crystallographic phase transition from their NaCl-type structure to CsCl-type structure at 27 GPa and 33.2 GPa, respectively. The bulk moduli of RESb compounds are compared with the experimental values of elastic constants. We have also calculated the Debye temperature by incorporating the elastic constants for both the rare earth antimonides. (author)
High pressure and temperature induced structural and elastic properties of lutetium chalcogenides
Shriya, S.; Kinge, R.; Khenata, R.; Varshney, Dinesh
2018-04-01
The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rock salt to CsCl structures in semiconducting LuX (X = S, Se, and Te) chalcogenides compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), and young modulus (E) the LuX lattice infers mechanical stiffening, and thermal softening.
Energy Technology Data Exchange (ETDEWEB)
Piasecki, M., E-mail: m.piasecki@ajd.czest.pl [Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, 42-200 Czestochowa (Poland); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Kityk, I.V. [Faculty of Electrical Engineering, Czestochowa University of Technology, Armii Krajowej 17, 42-200 Czestochowa (Poland)
2015-08-01
A novel infrared optoelectronic material Tl{sub 4}CdI{sub 6} was studied using the density functional theory (DFT)-based techniques. Its structural, electronic, optical and elastic properties were all calculated in the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) with the Ceperley-Alder–Perdew-Zunger (CA–PZ) functionals. The studied material is a direct band gap semiconductor with the calculated band gaps of 2.043 eV (GGA) and 1.627 eV (LDA). The wavelength dependence of the refractive index was fitted to the Sellmeier equation in the spectral range from 400 to 2000 nm. Good agreement between the GGA-calculated values of refractive index and experimental data was achieved. To the best of our knowledge, this is the first consistent theoretical description of the title compound, which includes calculations and analysis of the structural, electronic, optical and elastic properties. - Graphical abstract: Display Omitted - Highlights: • Infrared optoelectronic material Tl{sub 4}CdI{sub 6} was studied using ab initio methods. • Structural, electronic, optical and elastic properties were calculated. • Independent components of the elastic constants tensor were calculated. • Good agreement with available experimental results was achieved.
International Nuclear Information System (INIS)
Piasecki, M.; Brik, M.G.; Kityk, I.V.
2015-01-01
A novel infrared optoelectronic material Tl 4 CdI 6 was studied using the density functional theory (DFT)-based techniques. Its structural, electronic, optical and elastic properties were all calculated in the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) with the Ceperley-Alder–Perdew-Zunger (CA–PZ) functionals. The studied material is a direct band gap semiconductor with the calculated band gaps of 2.043 eV (GGA) and 1.627 eV (LDA). The wavelength dependence of the refractive index was fitted to the Sellmeier equation in the spectral range from 400 to 2000 nm. Good agreement between the GGA-calculated values of refractive index and experimental data was achieved. To the best of our knowledge, this is the first consistent theoretical description of the title compound, which includes calculations and analysis of the structural, electronic, optical and elastic properties. - Graphical abstract: Display Omitted - Highlights: • Infrared optoelectronic material Tl 4 CdI 6 was studied using ab initio methods. • Structural, electronic, optical and elastic properties were calculated. • Independent components of the elastic constants tensor were calculated. • Good agreement with available experimental results was achieved
Tripathy, Haraprasanna; Raju, Subramanian; Hajra, Raj Narayan; Saibaba, Saroja
2018-03-01
The polycrystalline elastic constants of an indigenous variant of 9Cr-1W-based reduced activation ferritic-martensitic (RAFM) steel have been determined as a function of temperature from 298 K to 1323 K (25 °C to 1000 °C), using impulse excitation technique (IET). The three elastic constants namely, Young's modulus E, shear modulus G, and bulk modulus B, exhibited significant softening with increasing temperature, in a pronounced non-linear fashion. In addition, clearly marked discontinuities in their temperature variations are noticed in the region, where ferrite + carbides → austenite phase transformation occurred upon heating. Further, the incidence of austenite → martensite transformation upon cooling has also been marked by a step-like jump in both elastic E and shear moduli G. The martensite start M s and M f finish temperatures estimated from this study are, M s = 652 K (379 °C) and M f =580 K (307 °C). Similarly, the measured ferrite + carbide → austenite transformation onset ( Ac 1) and completion ( Ac 3) temperatures are found to be 1126 K and 1143 K (853 °C and 870 °C), respectively. The Poisson ratio μ exhibited distinct discontinuities at phase transformation temperatures; but however, is found to vary in the range 0.27 to 0.29. The room temperature estimates of E, G, and μ for normalized and tempered microstructure are found to be 219 GPa, 86.65 GPa, and 0.27, respectively. For the metastable austenite phase, the corresponding values are: 197 GPa, 76.5 GPa, and 0.29, respectively. The measured elastic properties as well as their temperature dependencies are found to be in good accord with reported estimates for other 9Cr-based ferritic-martensitic steel grades. Estimates of θ D el , the elastic Debye temperature and γ G, the thermal Grüneisen parameter obtained from measured bulk elastic properties are found to be θ D el = 465 K (192 °C) and γ G = 1.57.
First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3
International Nuclear Information System (INIS)
Mei Zhigang; Shang Shunli; Wang Yi; Liu Zikui
2010-01-01
The structural and elastic properties of BiMnO 3 with monoclinic (C 2/c) and orthorhombic (Pnma) ferromagnetic (FM) structures have been studied by first-principles calculations within LDA + U and GGA + U approaches. The equilibrium volumes and bulk moduli of BiMnO 3 phases are evaluated by equation of state (EOS) fittings, and the bulk properties predicted by LDA + U calculations are in better agreement with experiment. The orthorhombic phase is found to be more stable than the monoclinic phase at ambient pressure. A monoclinic to monoclinic phase transition is predicted to occur at a pressure of about 10 GPa, which is ascribed to magnetism versus volume instability of monoclinic BiMnO 3 . The single-crystal elastic stiffness constants c ij s of the monoclinic and orthorhombic phases are investigated using the stress-strain method. The c 46 of the monoclinic phase is predicted to be negative. In addition, the polycrystalline elastic properties including bulk modulus, shear modulus, Young's modulus, bulk modulus-shear modulus ratio, Poisson's ratio, and elastic anisotropy ratio are determined based on the calculated elastic constants. The presently predicted phase transition and elastic properties open new directions for investigation of the phase transitions in BiMnO 3 , and provide helpful guidance for the future elastic constant measurements.
Mathematical methods in elasticity imaging
Ammari, Habib; Garnier, Josselin; Kang, Hyeonbae; Lee, Hyundae; Wahab, Abdul
2015-01-01
This book is the first to comprehensively explore elasticity imaging and examines recent, important developments in asymptotic imaging, modeling, and analysis of deterministic and stochastic elastic wave propagation phenomena. It derives the best possible functional images for small inclusions and cracks within the context of stability and resolution, and introduces a topological derivative-based imaging framework for detecting elastic inclusions in the time-harmonic regime. For imaging extended elastic inclusions, accurate optimal control methodologies are designed and the effects of uncertainties of the geometric or physical parameters on stability and resolution properties are evaluated. In particular, the book shows how localized damage to a mechanical structure affects its dynamic characteristics, and how measured eigenparameters are linked to elastic inclusion or crack location, orientation, and size. Demonstrating a novel method for identifying, locating, and estimating inclusions and cracks in elastic...
Directory of Open Access Journals (Sweden)
Samah Al-Qaisi
Full Text Available First-principles investigations of the Terbium oxide TbO are performed on structural, elastic, mechanical and thermodynamic properties. The investigations are accomplished by employing full potential augmented plane wave FP-LAPW method framed within density functional theory DFT as implemented in the WIEN2k package. The exchange-correlation energy functional, a part of the total energy functional, is treated through Perdew Burke Ernzerhof scheme of the Generalized Gradient Approximation PBEGGA. The calculations of the ground state structural parameters, like lattice constants a0, bulk moduli B and their pressure derivative B′ values, are done for the rock-salt RS, zinc-blende ZB, cesium chloride CsCl, wurtzite WZ and nickel arsenide NiAs polymorphs of the TbO compound. The elastic constants (C11, C12, C13, C33, and C44 and mechanical properties (Young’s modulus Y, Shear modulus S, Poisson’s ratio σ, Anisotropic ratio A and compressibility β, were also calculated to comprehend its potential for valuable applications. From our calculations, the RS phase of TbO compound was found strongest one mechanically amongst the studied cubic structures whereas from hexagonal phases, the NiAs type structure was found stronger than WZ phase of the TbO. To analyze the ductility of the different structures of the TbO, Pugh’s rule (B/SH and Cauchy pressure (C12–C44 approaches are used. It was found that ZB, CsCl and WZ type structures of the TbO were of ductile nature with the obvious dominance of the ionic bonding while RS and NiAs structures exhibited brittle nature with the covalent bonding dominance. Moreover, Debye temperature was calculated for both cubic and hexagonal structures of TbO in question by averaging the computed sound velocities. Keywords: DFT, TbO, Elastic properties, Thermodynamic properties
Thermodynamics and elastic properties of Ir from first-principle calculations
International Nuclear Information System (INIS)
Li Qiang; Huang Duohui; Cao Qilong; Wang Fanhou
2013-01-01
Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties, including phonon dispersion curves, equation of state, linear thermal expansion coefficient and temperature-dependent entropy, enthalpy, heat capacity, elastic constants, bulk modulus, shear modulus, Young's modulus of Ir have been studied using first-principles projector-augmented wave method. The results revealed that the predicted phonon dispersion curves of Ir are in agreement with the experimental measurements by neutron diffractions. Considering the thermal electronic contribution to Helmholtz free energy, the calculated entropy, enthalpy, heat capacity and linear thermal expansion co- efficient from the first-principle are consistent well with the experimental data. At 2600 K, the electronic heat capacity accounts for 17% of the total heat capacity at constant pressure, thus the thermal electronic contribution to Helmholtz free energy is very important. The predicted elastic constants, bulk modulus, shear modulus and Young's modulus at room temperature are also in agreement with the available measurements and increase with the increasing temperature. (authors)
Heili, Manon; Bielawski, Andrew; Kieffer, John
The cure kinetics of a DGEBA/DETA epoxy is investigated using concurrent Raman and Brillouin light scattering. Raman scattering allows us to monitor the in-situ reaction and quantitatively assess the degree of cure. Brillouin scattering yields the elastic properties of the system, providing a measure of network connectivity. We show that the adiabatic modulus evolves non-uniquely as a function of cure degree, depending on the cure temperature and the molar ratio of the epoxy. Two mechanisms contribute to the increase in the elastic modulus of the material during curing. First, there is the formation of covalent bonds in the network during the curing process. Second, following bond formation, the epoxy undergoes structural relaxation toward an optimally packed network configuration, enhancing non-bonded interactions. We investigate to what extent the non-bonded interaction contribution to structural rigidity in cross-linked polymers is reversible, and to what extent it corresponds to the difference between adiabatic and isothermal moduli obtained from static tensile, i.e. the so-called relaxational modulus. To this end, we simultaneously measure the adiabatic and isothermal elastic moduli as a function of applied strain and deformation rate.
Pressure dependent elastic and structural (B3-B1) properties of Ga based monopnictides
International Nuclear Information System (INIS)
Varshney, Dinesh; Joshi, Geetanjali; Varshney, Meenu; Shriya, Swarna
2010-01-01
By formulating an effective interionic interaction potential that incorporates the long-range Coulomb, the covalency effects, the charge transfer caused by the deformation of the electron shells of the overlapping ions, the Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbour ions and the van der Waals (vdW) interaction, the pressure dependent elastic and thermodynamical properties of the III-V semiconductors as GaY (Y = N, P, As) are studied. The estimated values of phase transition pressure of GaY (Y = N, P, As) are in reasonably good agreement with the available data on the phase transition pressures (P t = 41, 22, 17 GPa). The vast volume discontinuity in pressure-volume phase diagram identifies a structural phase transition from zinc-blende (B3) to rock salt (B1) structure. Later on, the Poisson's ratio ν, the ratio R S/B of S (Voigt averaged shear modulus) over B (bulk modulus), elastic anisotropy parameter, elastic wave velocity, average wave velocity and Debye temperature as functions of pressure is calculated. From Poisson's ratio and the ratio R S/B it is inferred that GaY (Y = N, P, As) is brittle [ductile] in zinc-blende (B3) [Sodium Chloride (B1)] phase. To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of ductile (brittle) nature of GaY compounds and still awaits experimental confirmations.
Elastic properties of dense solid phases of hard cyclic pentamers and heptamers in two dimensions.
Wojciechowski, K W; Tretiakov, K V; Kowalik, M
2003-03-01
Systems of model planar, nonconvex, hard-body "molecules" of fivefold and sevenfold symmetry axes are studied by constant pressure Monte Carlo simulations with variable shape of the periodic box. The molecules, referred to as pentamers (heptamers), are composed of five (seven) identical hard disks "atoms" with centers forming regular pentagons (heptagons) of sides equal to the disk diameter. The elastic compliances of defect-free solid phases are computed by analysis of strain fluctuations and the reference (equilibrium) state is determined within the same run in which the elastic properties are computed. Results obtained by using pseudorandom number generators based on the idea proposed by Holian and co-workers [Holian et al., Phys. Rev. E 50, 1607 (1994)] are in good agreement with the results generated by DRAND48. It is shown that singular behavior of the elastic constants near close packing is in agreement with the free volume approximation; the coefficients of the leading singularities are estimated. The simulations prove that the highest density structures of heptamers (in which the molecules cannot rotate) are auxetic, i.e., show negative Poisson ratios.
Elastic properties of dense solid phases of hard cyclic pentamers and heptamers in two dimensions
International Nuclear Information System (INIS)
Wojciechowski, K.W.; Tretiakov, K.V.; Kowalik, M.
2003-02-01
Systems of model plannar, non-convex, hard-body 'molecules' of five-fold and seven-fold symmetry axes are studied by constant pressure Monte Carlo simulations with variable shape of the periodic box. The molecules, referred to as pentamers (heptamers) are composed of five (seven) identical hard discs-'atoms' with centers forming regular pentagons (heptagons) of sides equal to the disc diameter. The elastic compliances of defect-free solid phases are computed by analysis of strain fluctuations and the reference (equilibrium) state is determined within the same run in which the elastic properties are computed. Results obtained by using pseudo-random number generators based on the idea proposed by Holian and co-workers [B. L. Holian et al., Phys. Rev. E50, 1607 (1994)] are in good agreement with the results generated by DRAND48. It is shown that singular behavior of the elastic constants near close packing is in agreement with the free volume approximation; the coefficients of the leading singularities are estimated. The simulations prove that the highest density structures of heptamers (in which the molecules cannot rotate) are auxetic, i.e. show negative Poisson ratios. (author)
Energy Technology Data Exchange (ETDEWEB)
Sajjad, M. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Alay-e-Abbas, S.M. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Department of Physics, Government College University, Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Zhang, H.X. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Beijing Key Laboratory of Work Safety Intelligent Monitoring (Beijing University of Posts and Telecommunications), Beijing 100876 (China); Noor, N.A. [Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Saeed, Y. [Department of Physics, Government College University, Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Shakir, Imran [Deanship of scientific research, College of Engineering, King Saud University, P. O. BOX 800, Riyadh 11421 (Saudi Arabia); Shaukat, A., E-mail: schaukat@gmail.com [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan)
2015-09-15
We investigate zinc-blende phase Al{sub 0.75}Mn{sub 0.25}Y (Y=N, P, As) compounds using full-potential linear-augmented-plane wave plus local-orbital method. For computing structural and elastic properties the Generalized Gradient Approximation (GGA) has been used; whereas the electronic and magnetic properties are examined at the optimized GGA lattice parameters by employing modified Becke and Johnson local density approximation. All these compounds are found to be stable in ferromagnetic ordering in the zinc-blende structure which is supported by the computed elastic constants. The nature of electronic band structure are calculated and the nature of band gaps in the doped system is analyzed. The results are examined to identify exchange mechanism which is the main source of introducing ferromagnetism in the compounds under investigation. Spin charge density contour plots in the (1 1 0) plane and the evaluation of s–p and p–d exchange constants (N{sub 0}α and N{sub 0}β) are evaluated for understanding bonding and exchange splitting process, respectively. - Highlights: • Spin-polarized DFT investigation Mn-doped AlN, AlP and AlAs is reported. • Structrual and elastic properites are computed for evaluating stability. • mBJLDA used for appropriate treatment of d states of Mn for electronic properties. • Half metallicity, ferromagnetic stability and exchange constants are evaluated.
Influence of exogenous pigmentation on the optical properties of orthodontic elastic ligatures
Directory of Open Access Journals (Sweden)
Alline Birra Nolasco Fernandes
2012-08-01
Full Text Available OBJECTIVES: The aim of this study was to assess the optical properties of orthodontic elastic ligatures under the influence of exogenous pigments contained in the daily diet. MATERIAL AND METHODS: For the analysis, colorless (clear elastic segments (ORTHO Organizers, lot 660625A10 were used as received from the manufacturer, and were divided into 8 groups of 3 segments each. Each group was immersed in 200 mL of a solution containing a determined substance, as follows: distilled water (control group, Coca-Cola®, Pomarola brand tomato sauce (Cica®, açai, Jasmine® brand green tea, Royal Blend® black tea brand, Pilão® brand coffee and Palmares® wine brand. All test specimens were immersed in the solutions and kept in an appropriate receptacle for 7 days at 37°C14. After the staining session, the test specimens were washed with distilled water in an ultrasonic vat for 5 min and dried with paper tissues6. The portable digital spectrophotometer Vita Easyshade Compact was used to assess if there was color variation of the test specimens. This variation was quantified and qualified at the initial time (T0 and after staining (T1. RESULTS: These results were analyzed statistically using the software SPSS version 18.0. The Shapiro-Wilk test of normality was applied followed by the one-way analysis of variance and the Tukey's post hoc test. The level of significance adopted was 5%. CONCLUSIONS: From the substances evaluated in this study, those with higher staining potential on esthetic elastic ligatures were black tea, coffee and wine, respectively. Knowing this information, the dentist may advise their patients to avoid certain foods because of elastic staining may occur thus decreasing the aesthetics of the material.
Coombes, B K; Tucker, K; Vicenzino, B; Vuvan, V; Mellor, R; Heales, L; Nordez, A; Hug, F
2018-03-01
To compare tendon elastic and structural properties of healthy individuals with those with Achilles or patellar tendinopathy. Sixty-seven participants (22 Achilles tendinopathy, 17 patellar tendinopathy, and 28 healthy controls) were recruited between March 2015 and March 2016. Shear wave velocity (SWV), an index of tissue elastic modulus, and tendon thickness were measured bilaterally at mid-tendon and insertional regions of Achilles and patellar tendons by an examiner blinded to group. Analysis of covariance, adjusted for age, body mass index, and sex was used to compare differences in tendon thickness and SWV between the two tendinopathy groups (relative to controls) and regions. Tendon thickness was included as a covariate for analysis of SWV. Compared to controls, participants with Achilles tendinopathy had lower SWV at the distal insertion (Mean difference MD; 95% CI: -1.56; -2.49 to -0.62 m/s; P < .001) and greater thickness at the mid-tendon (MD 0.19; 0.05-0.33 cm; P = .007). Compared to controls, participants with patellar tendinopathy had higher SWV at both regions (MD 1.25; 0.40-2.10 m/s; P = .005) and greater thickness proximally (MD 0.17; 0.06-0.29 cm; P = .003). Compared to controls, participants with Achilles and patellar tendinopathy displayed lower Achilles tendon elastic modulus and higher patellar tendon elastic modulus, respectively. More research is needed to explore whether maturation, aging, or chronic load underlie these findings and whether current management programs for Achilles and patellar tendinopathy need to be tailored to the tendon. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.
Kim, H. Alicia; Hardie, Robert; Yamakov, Vesselin; Park, Cheol
2015-01-01
This paper is the second part of a two-part series where the first part presents a molecular dynamics model of a single Boron Nitride Nanotube (BNNT) and this paper scales up to multiple BNNTs in a polymer matrix. This paper presents finite element (FE) models to investigate the effective elastic and piezoelectric properties of (BNNT) nanocomposites. The nanocomposites studied in this paper are thin films of polymer matrix with aligned co-planar BNNTs. The FE modelling approach provides a computationally efficient way to gain an understanding of the material properties. We examine several FE models to identify the most suitable models and investigate the effective properties with respect to the BNNT volume fraction and the number of nanotube walls. The FE models are constructed to represent aligned and randomly distributed BNNTs in a matrix of resin using 2D and 3D hollow and 3D filled cylinders. The homogenisation approach is employed to determine the overall elastic and piezoelectric constants for a range of volume fractions. These models are compared with an analytical model based on Mori-Tanaka formulation suitable for finite length cylindrical inclusions. The model applies to primarily single-wall BNNTs but is also extended to multi-wall BNNTs, for which preliminary results will be presented. Results from the Part 1 of this series can help to establish a constitutive relationship for input into the finite element model to enable the modeling of multiple BNNTs in a polymer matrix.
Elastic properties and short-range structural order in mixed network former glasses.
Wang, Weimin; Christensen, Randilynn; Curtis, Brittany; Hynek, David; Keizer, Sydney; Wang, James; Feller, Steve; Martin, Steve W; Kieffer, John
2017-06-21
Elastic properties of alkali containing glasses are of great interest not only because they provide information about overall structural integrity but also they are related to other properties such as thermal conductivity and ion mobility. In this study, we investigate two mixed-network former glass systems, sodium borosilicate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)SiO 2 ] and sodium borogermanate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)GeO 2 ] glasses. By mixing network formers, the network topology can be changed while keeping the network modifier concentration constant, which allows for the effect of network structure on elastic properties to be analyzed over a wide parametric range. In addition to non-linear, non-additive mixed-glass former effects, maxima are observed in longitudinal, shear and Young's moduli with increasing atomic number density. By combining results from NMR spectroscopy and Brillouin light scattering with a newly developed statistical thermodynamic reaction equilibrium model, it is possible to determine the relative proportions of all network structural units. This new analysis reveals that the structural characteristic predominantly responsible for effective mechanical load transmission in these glasses is a high density of network cations coordinated by four or more bridging oxygens, as it provides for establishing a network of covalent bonds among these cations with connectivity in three dimensions.
International Nuclear Information System (INIS)
Alsteens, David; Dupres, Vincent; Evoy, Kevin Mc; Dufrene, Yves F; Wildling, Linda; Gruber, Hermann J
2008-01-01
Although the chemical composition of yeast cell walls is known, the organization, assembly, and interactions of the various macromolecules remain poorly understood. Here, we used in situ atomic force microscopy (AFM) in three different modes to probe the ultrastructure, cell wall elasticity and polymer properties of two brewing yeast strains, i.e. Saccharomyces carlsbergensis and S. cerevisiae. Topographic images of the two strains revealed smooth and homogeneous cell surfaces, and the presence of circular bud scars on dividing cells. Nanomechanical measurements demonstrated that the cell wall elasticity of S. carlsbergensis is homogeneous. By contrast, the bud scar of S. cerevisiae was found to be stiffer than the cell wall, presumably due to the accumulation of chitin. Notably, single molecule force spectroscopy with lectin-modified tips revealed major differences in polysaccharide properties of the two strains. Polysaccharides were clearly more extended on S. cerevisiae, suggesting that not only oligosaccharides, but also polypeptide chains of the mannoproteins were stretched. Consistent with earlier cell surface analyses, these findings may explain the very different aggregation properties of the two organisms. This study demonstrates the power of using multiple complementary AFM modalities for probing the organization and interactions of the various macromolecules of microbial cell walls
International Nuclear Information System (INIS)
Perepechko, I.I.; Mar'yasin, B.Ya.
1978-01-01
The effect of γ radiation on visco-elastic properties of polymethylmethacrylate (PMMA) and poly-4-methylpentene-1 (P4MPI) has been investigated by the method of the forced resonance oscillations of a cantilevered specimen. It has been shown, that the variation of the dynamic elasticity modulus of amorphous polymer when the irradiation dose increases, considerable depends on the polymer physical state during the measurement. The irradiated polymer is a binary mixture of radiolysis low-molecular products and polymer itself. The value of elasticity modulus in such a mixture is defined by the modules of different components. More complex than in PMMA in the effect of γ-radiation upon the P4MPI visco-elastic behaviour. During the P4MPI irradiation, the rebuilding of polymer supermolecular structure takes place, which results in the variation of the dynamic elasticity modulus values and in the intensity of peaks of mechanical losses
International Nuclear Information System (INIS)
Raychaudhuri, A.K.; Hunklinger, S.
1984-01-01
We have measured the low frequency elastic properties of dielectric, normal conducting and superconducting metallic glasses at audio-frequencies (fapprox.=1 kHz) and temperatures down to 10 mK. Our results are discussed in the framework of the tunneling model of glasses. The major assumption of the tunneling model regarding the tunneling states with long relaxation time has been verified, but discrepancies to high frequency measurements have been found. In addition, our experiments on superconducting metallic glasses seem to indicate that the present treatment of the electron-tunneling state interaction is not sufficient. (orig.)
Magnetic and magneto-elastic properties of a single crystal of TbB{sub 6}
Energy Technology Data Exchange (ETDEWEB)
Granovsky, S.A.; Amara, M.; Galera, R.M. [Laboratoire Louis Neel, CNRS, BP 166, Grenoble (France); Kunii, S. [Department of Physics, Faculty of Science, Tohoku University, Aramaki, Aoba-ku, Sendai (Japan)
2001-07-23
The magnetic and magneto-elastic properties of a single crystal of TbB{sub 6} are studied. In the ordered range metamagnetic behaviours are observed and complex phase diagrams are determined for magnetic fields along fourfold and threefold directions. In the paramagnetic phase the third-order magnetic susceptibilities and the parastriction curves show anisotropic behaviour which could be accounted for by crystalline electric field (CEF) effects. A set of CEF parameters is proposed on the basis of the analysis of the experimental magnetic and quadrupolar susceptibilities. Though non-negligible, the deduced quadrupolar couplings are weak in comparison with those previously determined in PrB{sub 6}. (author)
Laser-Ultrasonic Measurement of Elastic Properties of Anodized Aluminum Coatings
Singer, F.
Anodized aluminum oxide plays a great role in many industrial applications, e.g. in order to achieve greater wear resistance. Since the hardness of the anodized films strongly depends on its processing parameters, it is important to characterize the influence of the processing parameters on the film properties. In this work the elastic material parameters of anodized aluminum were investigated using a laser-based ultrasound system. The anodized films were characterized analyzing the dispersion of Rayleigh waves with a one-layer model. It was shown that anodizing time and temperature strongly influence Rayleigh wave propagation.
Kilicaslan, Baris; Eren, Nihan Kahya; Nazlı, Cem
2015-01-01
We aimed to evaluate the aortic elastic properties in subjects with hypertensive response to exercise stress test (HRE). Sixty-six patients were divided into two groups (33 patients in HRE group and 33 patients in normotensive group). Baseline demographic characteristics were similar. The mean aortic stiffness index (ASI) was significantly higher (p=0.001) whereas aortic distensibility (AD) was significantly lower (p=0.029) in patients suggesting HRE. The C-reactive protein levels of patients with HRE was higher in the HRE group (p=0.03). AD was significantly correlated with age (r=-0.406, pHRE.
Characterization of elastic-viscoplastic properties of an AS4/PEEK thermoplastic composite
Yoon, K. J.; Sun, C. T.
1991-01-01
The elastic-viscoplastic properties of an AS4/PEEK (APC-2) thermoplastic composite were characterized at 24 C (75 F) and 121 C (250 F) by using a one-parameter viscoplasticity model. To determine the strain-rate effects, uniaxial tension tests were performed on unidirectional off-axis coupon specimens with different monotonic strain rates. A modified Bodner and Partom's model was also used to describe the viscoplasticity of the thermoplastic composite. The experimental results showed that viscoplastic behavior can be characterized quite well using the one-parameter overstress viscoplasticity model.
Arnoux , A.; Batou , Anas; Soize , Christian; Gagliardini , L.
2012-01-01
International audience; This paper is devoted to the construction of a stochastic reduced-order model for dynamical structures having a high modal density in the low-frequency range, such as an automotive vehicle. This type of structure is characterized by the fact that it exhibits, in the low-frequency range, not only the classical global elastic modes but also numerous local elastic modes which cannot easily be separated from the global elastic modes. An approach has recently been proposed ...
Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study
Energy Technology Data Exchange (ETDEWEB)
Ikram Un Nabi Lone; Sheik Sirajuddeen M Mohamed, E-mail: msheiksiraj@bsauniv.ac.in; Shameem Banu, I.B.; Sathik Basha, S.
2017-05-01
Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to replace Cr atoms. The introduction of Mn and Sb atoms replacing the Cr atoms does not change the structural stability of the compound. The changes in magnetic and elastic properties were investigated and compared in GGA and GGA+U methods. The doped CrN undergoes a relative increase in the magnetic order with the substitution of Mn and Sb atoms. In GGA method, the magnetic moments are found to be greater in Mn doped CrN than that found in Sb doped Cr{sub 0.875}NSb{sub 0.125}. When doped with Sb, the elastic moduli such as Young’s modulus, bulk modulus and rigidity modulus show a relative increase in comparison with that in Mn doped CrN. Using Hubbard model in GGA+U method, both the magnetic and elastic properties increase in Mn and Sb doped compounds. - Highlights: • Mn and Sb doped Chromium Nitride. • Structural properties. • Magnetic properties. • Elastic properties.
Yan, Hai-Yan; Zhang, Mei-Guang; Huang, Duo-Hui; Wei, Qun
2013-04-01
The first-principles study on the elastic properties, elastic anisotropy and thermodynamic properties of the orthorhombic OsB4 is reported using density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible OsB4 are determined in the pressure range of 0-50 GPa. By the elastic stability criteria, it is predicted that the orthorhombic OsB4 is stable below 50 GPa. By using the quasi-harmonic Debye model, the heat capacity, the coefficient of thermal expansion, and the Grüneisen parameter of OsB4 are also successfully obtained in the present work.
Acoustic and elastic properties of Sn{sub 2}P{sub 2}S{sub 6} crystals
Energy Technology Data Exchange (ETDEWEB)
Mys, O; Martynyuk-Lototska, I; Vlokh, R [Institute of Physical Optics of the Ministry of Education and Science of Ukraine, 23 Dragomanov Street, 79005 Lviv (Ukraine); Grabar, A [Istitute for Solid State Physics and Chemistry, Uzhgorod National University, 54 Voloshyn Street, 88000 Uzhgorod (Ukraine)], E-mail: vlokh@ifo.lviv.ua
2009-07-01
We present the results concerned with acoustic and elastic properties of Sn{sub 2}P{sub 2}S{sub 6} crystals. The complete matrices of elastic stiffness and compliance coefficients are determined in both the crystallographic coordinate system and the system associated with eigenvectors of the elastic stiffness tensor. The acoustic slowness surfaces are constructed and the propagation and polarization directions of the slowest acoustic waves promising for acousto-optic interactions are determined on this basis. The acoustic obliquity angle and the deviation of polarization of the acoustic waves from purely transverse or longitudinal states are quantitatively analysed.
International Nuclear Information System (INIS)
Hua Manyu; Li Yimin; Long Chunguang; Li Xia
2012-01-01
The structural, electronic and elastic properties of potassium hexatitanate (K 2 Ti 6 O 13 ) whisker were investigated using first-principles calculations. The calculated cell parameters of K 2 Ti 6 O 13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (-61.1535 eV/atom) and cohesive energy (-137.4502 eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K 2 Ti 6 O 13 crystal, the Ti---O bonding interactions are stronger than that of K---O, while no apparent K---Ti bonding interactions can be observed. The structural stability of K 2 Ti 6 O 13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K 2 Ti 6 O 13 is a high stiffness and brittle material with small anisotropy in shear and compression.
The stabilities, electronic structures and elastic properties of Rb—As systems
International Nuclear Information System (INIS)
Ozisik Havva Bogaz; Colakoglu Kemal; Deligoz Engin; Ozisik Haci
2012-01-01
The structural, electronic and elastic properties of Rb—As systems (RbAs in NaP, LiAs and AuCu structures, RbAs 2 in the MgCu 2 structure, Rb 3 As in Na 3 As, Cu 3 P and Li 3 Bi structures, and Rb 5 As 4 in the A 5 B 4 structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Studies on Effective Elastic Properties of CNT/Nano-Clay Reinforced Polymer Hybrid Composite
Thakur, Arvind Kumar; Kumar, Puneet; Srinivas, J.
2016-02-01
This paper presents a computational approach to predict elastic propertiesof hybrid nanocomposite material prepared by adding nano-clayplatelets to conventional CNT-reinforced epoxy system. In comparison to polymers alone/single-fiber reinforced polymers, if an additional fiber is added to the composite structure, it was found a drastic improvement in resultant properties. In this regard, effective elastic moduli of a hybrid nano composite are determined by using finite element (FE) model with square representative volume element (RVE). Continuum mechanics based homogenization of the nano-filler reinforced composite is considered for evaluating the volumetric average of the stresses and the strains under different periodic boundary conditions.A three phase Halpin-Tsai approach is selected to obtain the analytical result based on micromechanical modeling. The effect of the volume fractions of CNTs and nano-clay platelets on the mechanical behavior is studied. Two different RVEs of nano-clay platelets were used to investigate the influence of nano-filler geometry on composite properties. The combination of high aspect ratio of CNTs and larger surface area of clay platelets contribute to the stiffening effect of the hybrid samples. Results of analysis are validated with Halpin-Tsai empirical formulae.
First-principles study of electronic and elastic properties of LuAl{sub 3}
Energy Technology Data Exchange (ETDEWEB)
Shukla, Pushplata, E-mail: pujashukla50@gmail.com; Shrivastava, Deepika; Sanyal, Sankar P. [Department of Physics, Barkatullah university, Bhopal 462026 (India)
2016-05-06
A systematic theoretical study of electronic structure of rare earth intermetallic LuAl{sub 3} has been carried out using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation(GGA) for exchange and correlation potential. The ground state properties such as lattice constant (a{sub o}), bulk modulus (B) and pressure derivative of bulk modulus (B′) were evaluated. LuAl{sub 3} has the cubic AuCu{sub 3} type crystal structure. The electronic properties of this compound have been analyzed quantatively from band structure and DOS. It is clear from band structure that this compound is metallic in nature. The calculated elastic constants infer that this compound is mechanically stable.
Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.
2018-02-01
The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.
Effect of pressure on the global and local properties of cubic perovskite crystals
Energy Technology Data Exchange (ETDEWEB)
Ouahrani, Tarik; Merad-Boudia, I; Bentalha, Z [Laboratoire de Physique Theorique, Departement de Physique. Ecole Preparatoire Sciences et Techniques, BP 230, 13000 Tlemcen (Algeria); Baltache, H; Khenata, R, E-mail: tarik_ouahrani@yahoo.fr [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Universite de Mascara, 29000 Mascara (Algeria)
2011-08-01
The influence of pressure on the structural, elastic, thermal and bonding properties of four perovskite-type oxides AMO{sub 3} is studied from the point of view of the quantum theory of atoms in molecules. Ab initio investigations are performed by means of the full-potential linear augmented plane-wave method as implemented in the wien2k code. The integrated basin charges resulting from the topological analysis of electronic density provide a partition of the bulk modulus and compressibility into atomic contributions. Special attention is paid to the nonlinear behaviour of the local bonding properties.
Zhang, Junqin; Ma, Huihui; Zhao, Bin; Wei, Qun; Yang, Yintang
2018-05-01
A systematic investigation of the structural optimization, elastic and mechanical properties of the BNxAs1‑x ternary alloys are reported in the present work using the density-functional theory with the generalized gradient approximation (GGA) of the exchange-correlation functional. Some of the constants which are used to analyze the properties including elastic constants and modulus, and some parameters describing the elastic anisotropy and Debye temperature are also calculated. Our calculations were performed to evaluate the equilibrium lattice constant and band structure compared with the available theoretical works. On the one hand, our results might be expected to provide a theoretical basis for future study of BNxAs1‑x alloys towards elastic or mechanical properties. On the other hand, we draw a conclusion that BNxAs1‑x alloys show direct bandgap when x equals 0.25, 0.5 or 0.75. We obtained the elastic modulus, Poisson’s ratio and universal anisotropic index which are used to demonstrate the elastic anisotropy of these alloys which is proved according to our calculations. Also, we calculated the Debye temperature to illustrate covalent interactions and obtained the lower limit of the thermal conductivity for further research.
Huang, Angela H; Balestrini, Jenna L; Udelsman, Brooks V; Zhou, Kevin C; Zhao, Liping; Ferruzzi, Jacopo; Starcher, Barry C; Levene, Michael J; Humphrey, Jay D; Niklason, Laura E
2016-06-01
Tissue-engineered blood vessels (TEVs) are typically produced using the pulsatile, uniaxial circumferential stretch to mechanically condition and strengthen the arterial grafts. Despite improvements in the mechanical integrity of TEVs after uniaxial conditioning, these tissues fail to achieve critical properties of native arteries such as matrix content, collagen fiber orientation, and mechanical strength. As a result, uniaxially loaded TEVs can result in mechanical failure, thrombus, or stenosis on implantation. In planar tissue equivalents such as artificial skin, biaxial loading has been shown to improve matrix production and mechanical properties. To date however, multiaxial loading has not been examined as a means to improve mechanical and biochemical properties of TEVs during culture. Therefore, we developed a novel bioreactor that utilizes both circumferential and axial stretch that more closely simulates loading conditions in native arteries, and we examined the suture strength, matrix production, fiber orientation, and cell proliferation. After 3 months of biaxial loading, TEVs developed a formation of mature elastic fibers that consisted of elastin cores and microfibril sheaths. Furthermore, the distinctive features of collagen undulation and crimp in the biaxial TEVs were absent in both uniaxial and static TEVs. Relative to the uniaxially loaded TEVs, tissues that underwent biaxial loading remodeled and realigned collagen fibers toward a more physiologic, native-like organization. The biaxial TEVs also showed increased mechanical strength (suture retention load of 303 ± 14.53 g, with a wall thickness of 0.76 ± 0.028 mm) and increased compliance. The increase in compliance was due to combinatorial effects of mature elastic fibers, undulated collagen fibers, and collagen matrix orientation. In conclusion, biaxial stretching is a potential means to regenerate TEVs with improved matrix production, collagen organization, and mechanical
Chuang, Shu-Fen; Lin, Shih-Yun; Wei, Pal-Jen; Han, Chang-Fu; Lin, Jen-Fin; Chang, Hsien-Chang
2015-07-16
Dentin is the main supporting structure of teeth, but its mechanical properties may be adversely affected by pathological demineralization. The purposes of this study were to develop a quantitative approach to characterize the viscoelastic properties of dentin after de- and re-mineralization, and to examine the elastic properties using a nanoindentation creep test. Dentin specimens were prepared to receive both micro- and nano-indentation tests at wet and dry states. These tests were repeatedly performed after demineralization (1% citric acid for 3 days) and remineralization (artificial saliva immersion for 28 days). The nanoindentation test was executed in a creep mode, and the resulting displacement-time responses were disintegrated into primary (transient) and secondary (viscous) creep. The structural changes and mineral densities of dentin were also examined under SEM and microCT, respectively. The results showed that demineralization removed superficial minerals of dentin to the depth of 400 μm, and affected its micro- and nano-hardness, especially in the hydrate state. Remineralization only repaired the minerals at the surface layer, and partially recovered the nanohardness. Both the primary the secondary creep increased in the demineralized dentin, while the hydration further enhanced creep deformation of untreated and remineralized dentin. Remineralization reduced the primary creep of dentin, but did not effectively increase the viscosity. In conclusion, water plasticization increases the transient and viscous creep strains of demineralized dentin and reduces load sustainability. The nanoindentation creep test is capable of analyzing the elastic and viscoelastic properties of dentin, and reveals crucial information about creep responses. Copyright © 2015 Elsevier Ltd. All rights reserved.
Polymer concentration and properties of elastic turbulence in a von Karman swirling flow
Jun, Yonggun; Steinberg, Victor
2017-10-01
We report detailed experimental studies of statistical, scaling, and spectral properties of elastic turbulence (ET) in a von Karman swirling flow between rotating and stationary disks of polymer solutions in a wide, from dilute to semidilute entangled, range of polymer concentrations ϕ . The main message of the investigation is that the variation of ϕ just weakly modifies statistical, scaling, and spectral properties of ET in a swirling flow. The qualitative difference between dilute and semidilute unentangled versus semidilute entangled polymer solutions is found in the dependence of the critical Weissenberg number Wic of the elastic instability threshold on ϕ . The control parameter of the problem, the Weissenberg number Wi, is defined as the ratio of the nonlinear elastic stress to dissipation via linear stress relaxation and quantifies the degree of polymer stretching. The power-law scaling of the friction coefficient on Wi/Wic characterizes the ET regime with the exponent independent of ϕ . The torque Γ and pressure p power spectra show power-law decays with well-defined exponents, which has values independent of Wi and ϕ separately at 100 ≤ϕ ≤900 ppm and 1600 ≤ϕ ≤2300 ppm ranges. Another unexpected observation is the presence of two types of the boundary layers, horizontal and vertical, distinguished by their role in the energy pumping and dissipation, which has width dependence on Wi and ϕ differs drastically. In the case of the vertical boundary layer near the driving disk, wvv is independent of Wi/Wic and linearly decreases with ϕ /ϕ * , while in the case of the horizontal boundary layer wvh its width is independent of ϕ /ϕ * , linearly decreases with Wi/Wic , and is about five times smaller than wvv. Moreover, these Wi and ϕ dependencies of the vertical and horizontal boundary layer widths are found in accordance with the inverse turbulent intensity calculated inside the boundary layers Vθh/Vθh rms and Vθv/Vθv rms , respectively
Elastic properties of Na2 O–ZnO–ZnF2 –B2 O3 oxyfluoride glasses
Indian Academy of Sciences (India)
Administrator
Elastic properties of borate glasses through ultrasound velocity measurements is one of the important techniques to elucidate the structure of glasses, since their properties have direct bearing on the bonding and interatomic forces. Sound velocity measurement at ultrasonic fre- quencies is used to determine the mechanical ...
Toher, Cormac; Oses, Corey; Plata, Jose J.; Hicks, David; Rose, Frisco; Levy, Ohad; de Jong, Maarten; Asta, Mark; Fornari, Marco; Buongiorno Nardelli, Marco; Curtarolo, Stefano
2017-06-01
Thorough characterization of the thermomechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and is one of the main obstacles for the development of effective accelerated materials design strategies. The rapid screening of new potential materials requires highly integrated, sophisticated, and robust computational approaches. We tackled the challenge by developing an automated, integrated workflow with robust error-correction within the AFLOW framework which combines the newly developed "Automatic Elasticity Library" with the previously implemented GIBBS method. The first extracts the mechanical properties from automatic self-consistent stress-strain calculations, while the latter employs those mechanical properties to evaluate the thermodynamics within the Debye model. This new thermoelastic workflow is benchmarked against a set of 74 experimentally characterized systems to pinpoint a robust computational methodology for the evaluation of bulk and shear moduli, Poisson ratios, Debye temperatures, Grüneisen parameters, and thermal conductivities of a wide variety of materials. The effect of different choices of equations of state and exchange-correlation functionals is examined and the optimum combination of properties for the Leibfried-Schlömann prediction of thermal conductivity is identified, leading to improved agreement with experimental results than the GIBBS-only approach. The framework has been applied to the AFLOW.org data repositories to compute the thermoelastic properties of over 3500 unique materials. The results are now available online by using an expanded version of the REST-API described in the Appendix.
Yildirim, Ali; Kosger, Pelin; Ozdemir, Gokmen; Sahin, Fezan Mutlu; Ucar, Birsen; Kilic, Zubeyir
2015-09-01
A significant correlation between hypertension history and high blood pressure has been observed with regard to age, race and gender. Investigating carotid intima-media thickness and aortic stiffness prior to the development of hypertension in children of hypertensive parents enabled us to evaluate these patients for subclinical atherosclerosis. We compared carotid intima-media thickness, aortic strain, distensibility, stiffness indices and elastic modulus in 67 normotensive children whose parents had a diagnosis of essential hypertension and 39 normotensive children with no parental history of hypertension. Although there were no significant differences between the two groups in terms of systolic blood pressure, diastolic blood pressure, average blood pressure and pulse pressure (P>0.05), systolic blood pressures were higher among patients 15 years and older in the study group. No significant differences were noted between the control and study groups regarding interventricular septal thickness, left-ventricular posterior wall thickness, left-ventricular systolic and diastolic diameter and aortic annulus diameter (P>0.05). The left atrium diameter was larger in the study group compared with that in the control group, mainly because of the values of the 15-year-old and older children (P=0.01). The mean, maximum and minimum values of carotid intima-media thickness were significantly different in the study group compared with the control group among all age groups (Pchildren of hypertensive parents compared with the control group (P=0.014, P=0.001, respectively). Although there were no differences between the study and control groups regarding aortic strain, aortic distensibility, elastic modulus and stiffness indices (P>0.05), aortic distensibility was lower, and aortic stiffness indices were higher among children 15 years and older in the study group. An increase in the carotid intima-media thickness in all age groups and a decrease in aortic elastic properties in
A first principles study of the electronic structure, elastic and thermal properties of UB{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Jossou, Ericmoore, E-mail: ericmoore.jossou@usask.ca [Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9, Saskatchewan (Canada); Malakkal, Linu [Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9, Saskatchewan (Canada); Szpunar, Barbara; Oladimeji, Dotun [Department of Physics and Engineering Physics, College of Art and Science, University of Saskatchewan, 116 Science Place, Saskatoon, S7N 5E2, Saskatchewan (Canada); Szpunar, Jerzy A. [Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9, Saskatchewan (Canada)
2017-07-15
Uranium diboride (UB{sub 2}) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB{sub 2} towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB{sub 2}, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB{sub 2} structure respectively. The electronic structure of UB{sub 2} was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (k{sub L}) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (k{sub el}) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along ‘a’ and ‘c’ axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB{sub 2}. - Highlights: •Prediction of electronic structure and thermophysical properties of UB
Tian, Yuxing; Yu, Zhentao; Ong, Chun Yee Aaron; Kent, Damon; Wang, Gui
2015-05-01
Cold-deformability and mechanical compatibility of the biomedical β-type titanium alloy are the foremost considerations for their application in stents, because the lower ductility restricts the cold-forming of thin-tube and unsatisfactory mechanical performance causes a failed tissue repair. In this paper, β-type titanium alloy (Ti-25Nb-3Zr-3Mo-2Sn, wt%) thin-tube fabricated by routine cold rolling is reported for the first time, and its elastic behavior and mechanical properties are discussed for the various microstructures. The as cold-rolled tube exhibits nonlinear elastic behavior with large recoverable strain of 2.3%. After annealing and aging, a nonlinear elasticity, considered as the intermediate stage between "double yielding" and normal linear elasticity, is attributable to a moderate precipitation of α phase. Quantitive relationships are established between volume fraction of α phase (Vα) and elastic modulus, strength as well as maximal recoverable strain (εmax-R), where the εmax-R of above 2.0% corresponds to the Vα range of 3-10%. It is considered that the "mechanical" stabilization of the (α+β) microstructure is a possible elastic mechanism for explaining the nonlinear elastic behavior. Copyright © 2015 Elsevier Ltd. All rights reserved.
Directory of Open Access Journals (Sweden)
Hem Bahadur Motra
2018-02-01
Full Text Available Increased knowledge of the elastic and geomechnical properties of rocks is important for numerous engineering and geoscience applications (e.g. petroleum geoscience, underground waste repositories, geothermal energy, earthquake studies, and hydrocarbon exploration. To assess the effect of pressure and temperature on seismic velocities and their anisotropy, laboratory experiments were conducted on metamorphic rocks. P- (Vp and S-wave (Vs velocities were determined on cubic samples of granulites and eclogites with an edge length of 43 mm in a triaxial multianvil apparatus using the ultrasonic pulse emission technique in dependence of changes in pressure and temperature. At successive isotropic pressure states up to 600 MPa and temperatures up to 600 °C, measurements were performed related to the sample coordinates given by the three principal fabric directions (x, y, z representing the foliation (xy-plane, the normal to the foliation (z-direction, and the lineation direction (x-direction. Progressive volumetric strain was logged by the discrete piston displacements. Cumulative errors in Vp and Vs are estimated to be <1%. Microcrack closure significantly contributes to the increase in seismic velocities and decrease in anisotropies for pressures up to 200–250 MPa. Characteristic P-wave anisotropies of about 10% are obtained for eclogite and 3–4% in a strongly retrogressed eclogite as well as granulites. The wave velocities were used to calculate the geomechanical properties (e.g. density, Poisson's ratio, volumetric strain, and elastic moduli at different pressure and temperature conditions. These results contribute to the reliable estimate of geomechanical properties of rocks.
Electronic, magnetic, elastic and thermodynamic properties of Cu{sub 2}MnGa
Energy Technology Data Exchange (ETDEWEB)
Ghosh, Sukriti [Department of Physics, Government Kamla Raja Girls Autonomous Post Graduate College, Gwalior 474001, Madhya Pradesh (India); Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474 011, Madhya Pradesh (India); Gupta, Dinesh C., E-mail: sosfizix@gmail.com [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474 011, Madhya Pradesh (India)
2016-08-01
The full-potential linearized augmented plane wave method in the stable Fm-3m phase has been implemented to investigate the structural, elastic, magnetic and electronic properties of Cu{sub 2}MnGa. The optimized equilibrium lattice parameter in stable phase is found to be 5.9495 Å. By the spin resolved density of states calculations, we have shown that the exchange splitting due to Mn atom is the main reason of ferromagnetic behavior of Cu{sub 2}MnGa. The absence of energy gap in both the spin channels predicts that the material is metallic. The total and partial density of states, elastic constants, Shear, Bulk and Young’s moduli, Zener isotropy factor, Cauchy pressure, Pugh's ductility, Kleinman parameter and Poisson's ratio are reported for the first time for the alloy. Cauchy's pressure and Pugh's index of ductility label Cu{sub 2}MnGa as ductile. Cu{sub 2}MnGa is found to be ferromagnetic and anisotropic in nature. The quasi-harmonic approximations have been employed to study the pressure and temperature dependent thermodynamic properties of Cu{sub 2}MnGa. - Highlights: • It is the first attempt to predict a variety of crystal properties of Cu{sub 2}MnGa. • Cu{sub 2}MnGa shows magnetism and hence can prove to be important in modern technology. • Cu{sub 2}MnGa is ductile and hence can attract attention of scientists and technologists.
Effect of Water on Elastic and Creep Properties of Self-Standing Clay Films.
Carrier, Benoit; Vandamme, Matthieu; Pellenq, Roland J-M; Bornert, Michel; Ferrage, Eric; Hubert, Fabien; Van Damme, Henri
2016-02-09
We characterized experimentally the elastic and creep properties of thin self-standing clay films, and how their mechanical properties evolved with relative humidity and water content. The films were made of clay montmorillonite SWy-2, obtained by evaporation of a clay suspension. Three types of films were manufactured, which differed by their interlayer cation: sodium, calcium, or a mixture of sodium with calcium. The orientational order of the films was characterized by X-ray diffractometry. The films were mechanically solicited in tension, the resulting strains being measured by digital image correlation. We measured the Young's modulus and the creep over a variety of relative humidities, on a full cycle of adsorption-desorption for what concerns the Young's modulus. Increasing relative humidity made the films less stiff and made them creep more. Both the elastic and creep properties depended significantly on the interlayer cation. For the Young's modulus, this dependence must originate from a scale greater than the scale of the clay layer. Also, hysteresis disappeared when plotting the Young's modulus versus water content instead of relative humidity. Independent of interlayer cation and of relative humidity greater than 60%, after a transient period, the creep of the films was always a logarithmic function of time. The experimental data gathered on these mesoscale systems can be of value for modelers who aim at predicting the mechanical behavior of clay-based materials (e.g., shales) at the engineering macroscopic scale from the one at the atomistic scale, for them to validate the first steps of their upscaling scheme. They provide also valuable reference data for bioinspired clay-based hybrid materials.
Li, Wei-bing; Li, Kang; Fan, Kan-qi; Zhang, Da-xing; Wang, Wei-dong
2018-04-01
Atomistic simulations are capable of providing insights into physical mechanisms responsible for mechanical properties of the transition metal of Tantalum (Ta). By using molecular dynamics (MD) method, temperature and pressure dependences of the elastic properties of Ta single crystals are investigated through tensile loading. First of all, a comparative study between two types of embedded-atom method (EAM) potentials is made in term of the elastic properties of Ta single crystals. The results show that Ravelo-EAM (Physical Review B, 2013, 88: 134101) potential behaves well at different hydrostatic pressures. Then, the MD simulation results based on the Ravelo-EAM potential show that Ta will experience a body-centered-cubic (BCC) to face-centered-cubic (FCC) phase transition before fracture under tensile loading at 1 K temperature, and model size and strain rate have no obvious effects on tensile behaviors of Ta. Next, from the simulation results at the system temperature from 1 to 1500 K, it can be derived that the elastic modulus of E 100 linearly decrease with the increasing temperature, while the yielding stress decrease with conforming a quadratic polynomial formula. Finally, the pressure dependence of the elastic properties is performed from 0 to 140 GPa and the observations show that the elastic modulus increases with the increasing pressure overall.
Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride
International Nuclear Information System (INIS)
Thomas, Siby; Ajith, K M; Valsakumar, M C
2016-01-01
Classical molecular dynamics simulations have been performed to analyze the elastic and mechanical properties of two-dimensional (2D) hexagonal boron nitride (h-BN) using a Tersoff-type interatomic empirical potential. We present a systematic study of h-BN for various system sizes. Young’s modulus and Poisson’s ratio are found to be anisotropic for finite sheets whereas they are isotropic for the infinite sheet. Both of them increase with system size in accordance with a power law. It is concluded from the computed values of elastic constants that h-BN sheets, finite or infinite, satisfy Born’s criterion for mechanical stability. Due to the the strong in-plane sp 2 bonds and the small mass of boron and nitrogen atoms, h-BN possesses high longitudinal and shear velocities. The variation of bending rigidity with system size is calculated using the Foppl–von Karman approach by coupling the in-plane bending and out-of-plane stretching modes of the 2D h-BN. (paper)
Elastic Properties and Structural Studies on Boro-Vanadate Glasses Containing Sulphate (SO42-) Ions
Reddy, M. Sudhakar; Gowda, V. C. Veeranna; Reddy, C. Narayana
2011-12-01
Elastic properties of xLi2SO4-16 Li2O-(84-x) [0.7 B2O3-0.3 V2O5] where (5≤x≥30) glasses have been prepared by melt quenching method and structural investigations were carried out using ultrasonic pulse echo overlap technique at a frequency of 10 MHz and at 300 K. The molar volume increases and the density decreases with the increase of Li2SO4 concentration due to the incorporation of SO42- ions into the modified macromolecular network. The addition of Li2SO4 content leads to loose packing structure which is attributed to volume increasing effect and the reduction in the vibrations of borate and vanadate lattices. Increase in Li24SO results in decreasing cross link density which in turn decreases elastic moduli. The results are discussed in view of its network structure. The structural groups [VOO3/2]0 and [BO3/2]0 modify preferentially. This preference in modification is decided by the electronegativity (χ) of the structural groups.
A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB
Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang
2018-04-01
The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.
Zhu, L-F; Friák, M; Lymperakis, L; Titrian, H; Aydin, U; Janus, A M; Fabritius, H-O; Ziegler, A; Nikolov, S; Hemzalová, P; Raabe, D; Neugebauer, J
2013-04-01
We employ ab initio calculations and investigate the single-crystalline elastic properties of (Ca,Mg)CO3 crystals covering the whole range of concentrations from pure calcite CaCO3 to pure magnesite MgCO3. Studying different distributions of Ca and Mg atoms within 30-atom supercells, our theoretical results show that the energetically most favorable configurations are characterized by elastic constants that nearly monotonously increase with the Mg content. Based on the first principles-derived single-crystalline elastic anisotropy, the integral elastic response of (Ca,Mg)CO3 polycrystals is determined employing a mean-field self-consistent homogenization method. As in case of single-crystalline elastic properties, the computed polycrystalline elastic parameters sensitively depend on the chemical composition and show a significant stiffening impact of Mg atoms on calcite crystals in agreement with the experimental findings. Our analysis also shows that it is not advantageous to use a higher-scale two-phase mix of stoichiometric calcite and magnesite instead of substituting Ca atoms by Mg ones on the atomic scale. Such two-phase composites are not significantly thermodynamically favorable and do not provide any strong additional stiffening effect. Copyright © 2013 Elsevier Ltd. All rights reserved.
Stokes, Ian A F; Laible, Jeffrey P; Gardner-Morse, Mack G; Costi, John J; Iatridis, James C
2011-01-01
Intervertebral disks support compressive forces because of their elastic stiffness as well as the fluid pressures resulting from poroelasticity and the osmotic (swelling) effects. Analytical methods can quantify the relative contributions, but only if correct material properties are used. To identify appropriate tissue properties, an experimental study and finite element analytical simulation of poroelastic and osmotic behavior of intervertebral disks were combined to refine published values of disk and endplate properties to optimize model fit to experimental data. Experimentally, nine human intervertebral disks with adjacent hemi-vertebrae were immersed sequentially in saline baths having concentrations of 0.015, 0.15, and 1.5 M and the loss of compressive force at constant height (force relaxation) was recorded over several hours after equilibration to a 300-N compressive force. Amplitude and time constant terms in exponential force-time curve-fits for experimental and finite element analytical simulations were compared. These experiments and finite element analyses provided data dependent on poroelastic and osmotic properties of the disk tissues. The sensitivities of the model to alterations in tissue material properties were used to obtain refined values of five key material parameters. The relaxation of the force in the three bath concentrations was exponential in form, expressed as mean compressive force loss of 48.7, 55.0, and 140 N, respectively, with time constants of 1.73, 2.78, and 3.40 h. This behavior was analytically well represented by a model having poroelastic and osmotic tissue properties with published tissue properties adjusted by multiplying factors between 0.55 and 2.6. Force relaxation and time constants from the analytical simulations were most sensitive to values of fixed charge density and endplate porosity.
Czech Academy of Sciences Publication Activity Database
Dos Santos, S.; Vejvodová, Šárka; Převorovský, Zdeněk
2009-01-01
Roč. 19, č. 2 (2009), s. 14-14 ISSN 1213-3825. [NDT in PROGRESS. 12.11.2009-14.11.2009, Praha] R&D Projects: GA ČR GA106/07/1393; GA MPO(CZ) FR-TI1/274 Institutional research plan: CEZ:AV0Z20760514 Keywords : nonlinear elastic wave spectroscopy (NEWS) * ESAM * time reversal (TR) * TR-NEWS imaging * tomography * DORT Subject RIV: BI - Acoustics
International Nuclear Information System (INIS)
Yun-Jiang, Wang; Chong-Yu, Wang
2009-01-01
A model system consisting of Ni[001](100)/Ni 3 Al[001](100) multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2γ'+2γ to 10γ'+10γ atomic layers. The elastic properties are found to vary little with the increase of the multilayer's thickness. A Ni/Ni 3 Al multilayer with 10γ'+10γ atomic layers (3.54 nm) can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young's modulus, as well as the Zener anisotropy factor are all compatible with the measured results of Ni-base model superalloys R1 and the advanced commercial superalloys TMS-26, CMSX-4 at a low temperature. The mechanical properties as a function of the γ' phase volume fraction are calculated by varying the proportion of the γ and γ' phase in the multilayers. Besides, the mechanical properties of two-phase Ni/Ni 3 Al multilayer can be well predicted by the Voigt–Reuss–Hill rule of mixtures. (classical areas of phenomenology)
Temperature effect on elastic properties of yttrium ferrite garnet Y3Fe5O12
International Nuclear Information System (INIS)
Burenkov, Yu.A.; Nikanorov, S.P.
2002-01-01
One studied temperature dependence of all independent elastic constants describing comprehensively elastic anisotropy of yttrium ferrite garnet within temperature wide range covering T c . One measured the Young modules for [100] and [110] crystallographic directions and the module of shift for [100] direction of specially pure single crystal of yttrium ferrite garnet within 20-600 deg C temperature range. One analyzed behavior of elastic modules and of elastic anisotropy factor near the critical temperature of magnetic phase transition [ru
Borg, M.; Bertarelli, A.; Carra, F.; Gradassi, P.; Guardia-Valenzuela, J.; Guinchard, M.; Izquierdo, G. Arnau; Mollicone, P.; Sacristan-de-Frutos, O.; Sammut, N.
2018-03-01
The CERN Large Hadron Collider is currently being upgraded to operate at a stored beam energy of 680 MJ through the High Luminosity upgrade. The LHC performance is dependent on the functionality of beam collimation systems, essential for safe beam cleaning and machine protection. A dedicated beam experiment at the CERN High Radiation to Materials facility is created under the HRMT-23 experimental campaign. This experiment investigates the behavior of three collimation jaws having novel composite absorbers made of copper diamond, molybdenum carbide graphite, and carbon fiber carbon, experiencing accidental scenarios involving the direct beam impact on the material. Material characterization is imperative for the design, execution, and analysis of such experiments. This paper presents new data and analysis of the thermostructural characteristics of some of the absorber materials commissioned within CERN facilities. In turn, characterized elastic properties are optimized through the development and implementation of a mixed numerical-experimental optimization technique.
International Nuclear Information System (INIS)
Kocer, C.; McKenzie, D.R.; Bilek, M.M.
2009-01-01
The theory of elasticity predicts a variety of phenomena associated with solids that possess a negative Poisson's ratio. The fabrication of metamaterials with a 'designed' microstructure that exhibit a Poisson's ratio approaching the thermodynamic limits of 1/2 and -1 increases the likelihood of realising these phenomena for applications. In this work, we investigate the properties of a layered composite, with alternating layers of materials with negative and positive Poisson's ratio approaching the thermodynamic limits. Using the finite element method to simulate uniaxial loading and indentation of a free standing composite, we observed an increase in the resistance to mechanical deformation above the average value of the two materials. Even though the greatest increase in stiffness is gained as the thermodynamic limits are approached, a significant amount of added stiffness can be attained, provided that the Young's modulus of the negative Poisson's ratio material is not less than that of the positive Poisson's ratio material
Calculated Changes in the Elastic Properties of MgCNi3 at the Superconducting Transition
Directory of Open Access Journals (Sweden)
R. Abd-Shukor
2013-01-01
Full Text Available We calculated the elastic properties of MgCNi3 at the superconducting transition ( using various thermodynamic and acoustic data. From the calculations, a step discontinuity of 8 ppm in the bulk modulus, 7 ppm in the Young’s modulus, and 3 ppm in the longitudinal sound velocity ( is expected at . The step discontinuities at the transition temperature indicated the importance of lattice changes to the superconducting mechanism of MgCNi3. The Debye temperature was calculated to be 460 K. The electron-phonon coupling constants calculated in the weak and strong coupling limits of the BCS theory and the van Hove scenario showed that MgCNi3 is a moderately strong coupled superconductor.
Directory of Open Access Journals (Sweden)
M. Borg
2018-03-01
Full Text Available The CERN Large Hadron Collider is currently being upgraded to operate at a stored beam energy of 680 MJ through the High Luminosity upgrade. The LHC performance is dependent on the functionality of beam collimation systems, essential for safe beam cleaning and machine protection. A dedicated beam experiment at the CERN High Radiation to Materials facility is created under the HRMT-23 experimental campaign. This experiment investigates the behavior of three collimation jaws having novel composite absorbers made of copper diamond, molybdenum carbide graphite, and carbon fiber carbon, experiencing accidental scenarios involving the direct beam impact on the material. Material characterization is imperative for the design, execution, and analysis of such experiments. This paper presents new data and analysis of the thermostructural characteristics of some of the absorber materials commissioned within CERN facilities. In turn, characterized elastic properties are optimized through the development and implementation of a mixed numerical-experimental optimization technique.
Directory of Open Access Journals (Sweden)
Masahiko Kanaoka et al
2007-01-01
Full Text Available Optical mirrors used in extreme ultraviolet lithography systems require a figure accuracy and a roughness of about 0.1 nm rms. In addition, mirror substrates must be low-thermal-expansion materials. Thus, in this study, we processed two low-thermal-expansion materials, ULE [K. Hrdina, B. Hanson, P. Fenn, R. Sabia, Proc. SPIE 4688 (2002 454.] (Corning Inc. and Zerodur [I. Mitra, M.J. Davis, J. Alkemper, Rolf Müller, H. Kohlmann, L. Aschke, E. Mörsen, S. Ritter, H. Hack, W. Pannhorst, Proc. SPIE 4688 (2002 462.] (SCHOTT AG, with elastic emission machining (EEM in order to evaluate the removal properties. Consequently, we successfully calculated the respective removal rates, because removal volumes were found to be proportional to process times in EEM. Moreover, we demonstrated that the surface roughness of Zerodur is reduced to 0.1 nm rms in the spatial wavelength range from 100 μm to 1 mm.
Elasticity, electronic properties and hardness of MoC investigated by first principles calculations
International Nuclear Information System (INIS)
Liu, YangZhen; Jiang, YeHua; Feng, Jing; Zhou, Rong
2013-01-01
The crystal structure, cohesive energy, formation enthalpy, mechanical anisotropy, electronic properties and hardness of α−MoC, β−MoC and γ−MoC are investigated by the first-principles calculations. The elastic constants and the bulk moduli, shear moduli, Young's moduli are calculated. The Young's modulus values of α−MoC, β−MoC and γ−MoC are 395.6 GPa, 551.2 GPa and 399.5 GPa, respectively. The surface constructions of Young's moduli identify the mechanical anisotropy of molybdenum carbide, and the results show that anisotropy of α−MoC is stronger than others. The electronic structure indicates that the bonding behaviors of MoC are the combinations of covalent and metallic bonds. The hardness of β−MoC is obviously higher than those of α−MoC and γ−MoC
First principle electronic, structural, elastic, and optical properties of strontium titanate
Directory of Open Access Journals (Sweden)
Chinedu E. Ekuma
2012-03-01
Full Text Available We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO3 perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA potential and the linear combination of atomic orbitals (LCAO formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 Å, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 Å, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa.
Dell, Zachary E.; Schweizer, Kenneth S.
2017-04-01
We develop a segment-scale, force-based theory for the breakdown of the unentangled Rouse model and subsequent emergence of isotropic mesoscopic localization and entropic elasticity in chain polymer liquids in the absence of ergodicity-restoring anisotropic reptation or activated hopping motion. The theory is formulated in terms of a conformational N-dynamic-order-parameter generalized Langevin equation approach. It is implemented using a universal field-theoretic Gaussian thread model of polymer structure and closed at the level of the chain dynamic second moment matrix. The physical idea is that the isotropic Rouse model fails due to the dynamical emergence, with increasing chain length, of time-persistent intermolecular contacts determined by the combined influence of local uncrossability, long range polymer connectivity, and a self-consistent treatment of chain motion and the dynamic forces that hinder it. For long chain melts, the mesoscopic localization length (identified as the tube diameter) and emergent entropic elasticity predictions are in near quantitative agreement with experiment. Moreover, the onset chain length scales with the semi-dilute crossover concentration with a realistic numerical prefactor. Distinctive novel predictions are made for various off-diagonal correlation functions that quantify the full spatial structure of the dynamically localized polymer conformation. As the local excluded volume constraint and/or intrachain bonding spring are softened to allow chain crossability, the tube diameter is predicted to swell until it reaches the radius-of-gyration at which point mesoscopic localization vanishes in a discontinuous manner. A dynamic phase diagram for such a delocalization transition is constructed, which is qualitatively consistent with simulations and the classical concept of a critical entanglement degree of polymerization.
Bhatia, K. G.; Vyas, S. M.; Patel, A. B.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.
2018-05-01
Using parameter-free (first principles local) pseudopotential, in the present communication we have calculated dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (µp), Young's modulus (Y) and Poisson's ratio (σ) in long wavelength limit. Our computed results are well agreed for C44 and B with experiment and with other theoretical results obtained within framework of second order perturbation pseudopotential theory. From the present study we conclude that pseudopotential used contain s-p hybridization and no extra term is required to account core-core repulsion.
Paudel, Ramesh; Zhu, Jingchuan
2018-05-01
In this research work, we have predicted the physical properties of CoFeZrGe and CoFeZrSb for the first time by utilizing first principle calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized-gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). The investigated equilibrium lattice parameters of CoFeCrSi are in agreement with available theoretical data and for CoFeZrZ(Z = Ge,Sb) are 6.0013 and 6.2546 Å respectively. The calculated magnetic moments are 1.01μB /fu , 2μB /fu and 1μB /fu for CoFeZrZ(Z = Ge, Sb and Si) respectively, and agree with the Slater-Pauling rule, Mt =Zt - 24 . The CoFeZrGe, CoFeZrSb and CoFeZrSi composites showed half-metallic behaviour with 100 % spin polarization at equilibrium lattice parameters with band gap of 0.43, 0.70 and 0.59 eV for GGA and an improved band gap of 0.86, 1.01 and 1.08 for GGA + U respectively. Elastic properties are also discussed in this paper and it is found that all the materials are mechanically stable and ductile in nature. The CoFeZrSi alloy is found to be stiffer than CoFeZrZ(Z = Ge and Sb) alloys. The Debye temperatures are predicted by using calculated elastic constants. Moreover, the volume heat capacities (Cv) are investigated by utilizing the quasi-harmonic Debye model.
Elastic properties of the aorta and factors affecting aortic stiffness in patients with
Directory of Open Access Journals (Sweden)
Derya Tok
2012-09-01
Full Text Available Objectives: In this study, we evaluated aortic stiffnessand echocardiographic and laboratory factors affectingaortic stiffness in patients with metabolic syndrome(MetS.Materials and methods: Forty-six patients (25 male,mean age 47.3±6.5 years with the diagnosis of MetS accordingto the Adult Treatment Panel III Final Report criteriawere included. Forty-four age and gender matchedhealthy subjects (18 male, mean age 46.0±6.1 yearswere recruited as the control group. Aortic strain, distensibilityand stiffness index were calculated by M-modeechocardiography and diastolic parameters were measured.Results: Left ventricular mass index (LVMI, decelerationtime (DT, isovolumic relaxation time (IVRT wereincreased and mitral E/A ratio was decreased in patientswith MetS compared to controls. In the MetS patients,aortic distensibility was significantly decreased (10.4±3.5cm2.dyn-1.10-6 vs. 12.7±3.4 cm2.dyn-1.10-6, p=0.002,and ASI was significantly increased (6.5±2.0 vs. 3.2±0.8,p<0.001. ASI was positively correlated with triglycerides,fasting glucose, uric acid, hsCRP, LVMI, DT, IVRT andsystolic blood pressure level, and was negatively correlatedwith HDL-cholesterol and mitral E/A ratio. In regressionanalysis, hsCRP (p=0.05 and systolic blood pressurelevel (p<0.001 were independent predictors of ASI.Conclusions: ASI is increased in patients with MetS. Inthese patients; decrease in aortic elasticity properties wasassociated with left ventricular diastolic dysfunction. Highsystolic pressure and hsCRP levels were found to be independentpredictors of ASI.Key words: Metabolic syndrome, Echocardiography,elastic properties of aorta, hsCRP
International Nuclear Information System (INIS)
Qi, Lei; Jin, Yuchun; Zhao, Yuhong; Yang, Xiaomin; Zhao, Hui; Han, Peide
2015-01-01
Highlights: • Structural, elastic, electronic properties and Debye temperature under pressure. • Higher hardness of Ni 3 Mo compound may be obtained when pressure increases. • Proper pressure can improve the ductility but excess pressure was just the opposite. • Ni 3 Mo compound has no structural phase transformation under pressure up to 30 GPa. • Debye temperatures increase with increasing pressure. - Abstract: With the help of first principles method based on density functional theory, the structural, elastic, electronic properties and Debye temperature of Ni 3 Mo binary compound under pressure are investigated. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that Ni 3 Mo compound is mechanically stable. Elastic properties such as bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio υ are calculated by the Voigt–Reuss–Hill method. The results of B/G under various pressures show that proper pressure can improve the ductility of Ni 3 Mo but excess pressure will make the ductility decrease. In addition, the density of states as a function of pressure is analyzed. The Debye temperature Θ D calculated from elastic constants increases along with the pressure
Quantifying the Elastic Property of Nine Thigh Muscles Using Magnetic Resonance Elastography.
Chakouch, Mashhour K; Charleux, Fabrice; Bensamoun, Sabine F
2015-01-01
Pathologies of the muscles can manifest different physiological and functional changes. To adapt treatment, it is necessary to characterize the elastic property (shear modulus) of single muscles. Previous studies have used magnetic resonance elastography (MRE), a technique based on MRI technology, to analyze the mechanical behavior of healthy and pathological muscles. The purpose of this study was to develop protocols using MRE to determine the shear modulus of nine thigh muscles at rest. Twenty-nine healthy volunteers (mean age = 26 ± 3.41 years) with no muscle abnormalities underwent MRE tests (1.5 T MRI). Five MRE protocols were developed to quantify the shear moduli of the nine following thigh muscles at rest: rectus femoris (RF), vastus medialis (VM), vastus intermedius (VI), vastus lateralis (VL), sartorius (Sr), gracilis (Gr), semimembranosus (SM), semitendinosus (ST), and biceps (BC). In addition, the shear modulus of the subcutaneous adipose tissue was analyzed. The gracilis, sartorius, and semitendinosus muscles revealed a significantly higher shear modulus (μ_Gr = 6.15 ± 0.45 kPa, μ_ Sr = 5.15 ± 0.19 kPa, and μ_ ST = 5.32 ± 0.10 kPa, respectively) compared to other tissues (from μ_ RF = 3.91 ± 0.16 kPa to μ_VI = 4.23 ± 0.25 kPa). Subcutaneous adipose tissue had the lowest value (μ_adipose tissue = 3.04 ± 0.12 kPa) of all the tissues tested. The different elasticities measured between the tissues may be due to variations in the muscles' physiological and architectural compositions. Thus, the present protocol could be applied to injured muscles to identify their behavior of elastic property. Previous studies on muscle pathology found that quantification of the shear modulus could be used as a clinical protocol to identify pathological muscles and to follow-up effects of treatments and therapies. These data could also be used for modelling purposes.
Vattré, A.
2017-08-01
The long- and short-range interactions as well as planar reactions between two infinitely periodic sets of crossing dislocations are investigated using anisotropic elasticity theory in face- (fcc) and body- (bcc) centered cubic materials. Two preliminary cases are proposed to examine the substantial changes in the elastic stress states and the corresponding strain energies due to a slight rearrangement in the internal dislocation geometries and characters. In general, significant differences and discrepancies resulting from the considered cubic crystal structure and the approximation of isotropic elasticity are exhibited. In a third scenario, special attention is paid to connecting specific internal dislocation structures from the previous cases with non-equilibrium configurations predicted by the quantized Frank-Bilby equation for the (111) fcc and (110) bcc twist grain boundaries. The present solutions lead to the formation of energetically favorable dislocation junctions with non-randomly strain-relaxed configurations of lower energy. In particular, the local dislocation interactions and reactions form equilibrium hexagonal-shaped patterns with planar three-fold dislocation nodes without producing spurious far-field stresses.Numerical application results are presented from a selection of cubic metals including aluminum, copper, tantalum, and niobium. In contrast to the fcc materials, asymmetric dislocation nodes occur in the anisotropic bcc cases, within which the minimum-energy paths for predicting the fully strain-relaxed dislocation patterns depend on the Zener anisotropic factor with respect to unity. The associated changes in the dislocation structures as well as the removal of the elastic strain energy upon relaxations are quantified and also discussed.
Elasticity, biodegradability and cell adhesive properties of chitosan/hyaluronan multilayer films
Energy Technology Data Exchange (ETDEWEB)
Schneider, Aurore; Richert, Ludovic; Francius, Gregory; Voegel, Jean-Claude; Picart, Catherine [Present address: Universite de Montpellier II, CNRS-UMR 5539, cc107, Place Eugene Bataillon, 34 095 Montpellier Cedex 5 (France)
2007-03-01
In the bioengineering field, a recent and promising approach to modifying biomaterial surfaces is the layer-by-layer (LbL) technique used to build thin polyelectrolyte multilayer films. In this work, we focused on polyelectrolyte multilayer films made of two polysaccharides, chitosan (CHI) and hyaluronan (HA), and on the control of their physico-chemical and cell adhesive properties by chemical cross-linking. CHI/HA films were cross-linked using a water soluble carbodiimide and observed by confocal laser scanning microscopy (CLSM) with a fluorescently labeled CHI. Film thicknesses were similar for native and cross-linked films. The film nanometer roughness was measured by atomic force microscopy and was found to be higher for cross-linked films. Cross-linking the films also leads to a drastic change in film stiffness. The elastic modulus of the films (Young's modulus) as measured by AFM nano-indentation was about tenfold increased for cross-linked films as compared to native ones. From a biological point of view, cross-liked films are more resistant to enzymatic degradation by hyaluronidase. Furthermore, the increase in film stiffness has a favorable effect on the adhesion and spreading of chondrosarcoma cells. Thus, the CHI/HA cross-linked films could be used for various applications due to their adhesive properties and to their mechanical properties (including stability in enzymatic media)
Temperature-dependent elastic properties of Ti{sub 1−x}Al{sub x}N alloys
Energy Technology Data Exchange (ETDEWEB)
Shulumba, Nina [Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping (Sweden); Functional Materials, Saarland University, D-66123 Saarbrücken (Germany); Hellman, Olle [Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California 91125 (United States); Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping (Sweden); Rogström, Lina; Raza, Zamaan; Tasnádi, Ferenc; Odén, Magnus [Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping (Sweden); Abrikosov, Igor A. [Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping (Sweden); Materials Modeling and Development Laboratory, NUST “MISIS,” 119049 Moscow (Russian Federation); LACOMAS Laboratory, Tomsk State University, 634050 Tomsk (Russian Federation)
2015-12-07
Ti{sub 1−x}Al{sub x}N is a technologically important alloy that undergoes a process of high temperature age-hardening that is strongly influenced by its elastic properties. We have performed first principles calculations of the elastic constants and anisotropy using the symmetry imposed force constant temperature dependent effective potential method, which include lattice vibrations and therefore the effects of temperature, including thermal expansion and intrinsic anharmonicity. These are compared with in situ high temperature x-ray diffraction measurements of the lattice parameter. We show that anharmonic effects are crucial to the recovery of finite temperature elasticity. The effects of thermal expansion and intrinsic anharmonicity on the elastic constants are of the same order, and cannot be considered separately. Furthermore, the effect of thermal expansion on elastic constants is such that the volume change induced by zero point motion has a significant effect. For TiAlN, the elastic constants soften non-uniformly with temperature: C{sub 11} decreases substantially when the temperature increases for all compositions, resulting in an increased anisotropy. These findings suggest that an increased Al content and annealing at higher temperatures will result in a harder alloy.
Durgesh, B. H.; Alkheraif, A. A.; Al Sharawy, M.; Varrela, J.; Vallittu, P. K.
2016-01-01
The aim of this study was to investigate the magnitude of debonding stress of an orthodontic bracket bonded to the enamel with resin systems having different elastic properties. For the same purpose, sixty human premolars were randomly divided into four groups according to the adhesive system used for bonding brackets: G Fix flowable resin (GFI) with Everstick NET (ESN), GFI, G Aenial Universal Flow (GAU) with ESN, and GAU. The brackets were stressed in the occlusogingival direction on a universal testing machine. The values of debonding load and displacement were determined at the point of debonding. The elastic modulus of the tested materials was determined using nanoindentation. An analysis of variance showed a significant difference in the loads required to debond the bracket among the groups tested. The GAU group had the highest elastic modulus, followed by the GFI and ESN groups. ARI (Adhesive Remnant Index) scores demonstrated more remnants of the adhesive material on the bracket surface with adhesives having a higher elastic modulus. Taking into consideration results of the present in-vitro study, it can be concluded that the incorporation of a glass-fiber-reinforced composite resin (FRC) with a low elastic modulus between the orthodontic bracket and enamel increases the debonding force and strain more than with adhesive systems having a higher elastic modulus.
Energy Technology Data Exchange (ETDEWEB)
Lantri, T. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bentata, S., E-mail: sam_bentata@yahoo.com [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouadjemi, B.; Benstaali, W. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Abbad, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Zitouni, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria)
2016-12-01
Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co{sub 2}MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 µB which is in good agreement with the Slater-Pauling rule. - Highlights: • Each approach gives a half magnetic compound. • EECE gives the largest gap. • Elastic properties show a stiff, ductile and anisotropic material. • Electronic properties are similar for the five approaches. • Total magnetic moment is the same for the five approaches (5 µB).
A Study on Effect of Local Wall Thinning in Carbon Steel Elbow Pipe on Elastic Stress Concentration
International Nuclear Information System (INIS)
Kim, Jong Sung; Seo, Jae Seok
2009-01-01
Feeder pipes that connect the inlet and outlet headers to the reactor core in CANDU nuclear power plants are considered as safety Class 1 piping items. Therefore, fatigue of feeder pipes should be assessed at design stage in order to verify structural integrity during design lifetime. In accordance with the fatigue assessment result, cumulative usage factors of some feeder pipes have significant values. The feeder pipes made of SA-106 Grade B or C carbon steel have some elbows and bends. An active degradation mechanism for the carbon steel outlet feeder piping is local wall thinning due to flow-accelerated corrosion. Inspection results from plants and metallurgical examinations of removed feeders indicated the presence of localized thinning in the vicinity of the welds in the lower portion of outlet feeders, such as Grayloc hub-to-bend weld, Grayloc hub-to-elbow weld, elbow-to-elbow, and elbow-to-pipe weld. This local wall thinning can cause increase of peak stress due to stress concentration by notch effect. The increase of peak stress results in increase of cumulative usage factor. However, present fatigue assessment doesn't consider the stress concentration due to local wall-thinning. Therefore, it is necessary to assess the effect of local wall thinning on stress concentration. This study investigates the effect of local wall thinning geometry on stress concentration by performing finite element elastic stress analysis
Faraday wave lattice as an elastic metamaterial.
Domino, L; Tarpin, M; Patinet, S; Eddi, A
2016-05-01
Metamaterials enable the emergence of novel physical properties due to the existence of an underlying subwavelength structure. Here, we use the Faraday instability to shape the fluid-air interface with a regular pattern. This pattern undergoes an oscillating secondary instability and exhibits spontaneous vibrations that are analogous to transverse elastic waves. By locally forcing these waves, we fully characterize their dispersion relation and show that a Faraday pattern presents an effective shear elasticity. We propose a physical mechanism combining surface tension with the Faraday structured interface that quantitatively predicts the elastic wave phase speed, revealing that the liquid interface behaves as an elastic metamaterial.
ShunLi Shang; Louis G. Hector Jr.; Paul Saxe; Zi-Kui Liu; Robert J. Moon; Pablo D. Zavattieri
2014-01-01
Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500...
Fernando L. Dri; Louis G. Jr. Hector; Robert J. Moon; Pablo D. Zavattieri
2013-01-01
In spite of the significant potential of cellulose nanocrystals as functional nanoparticles for numerous applications, a fundamental understanding of the mechanical properties of defect-free, crystalline cellulose is still lacking. In this paper, the elasticity matrix for cellulose IÃ with hydrogen bonding network A was calculated using ab initio...
International Nuclear Information System (INIS)
Goharian, Mehran; Moran, Gerald R.; Wilson, Kyle; Seymour, Colin; Jegatheesan, Aravinthan; Hill, Michael; Thompson, R. Terry; Campbell, Gordon
2007-01-01
The aim of this work was to study the effect of radiation on the elastic stiffness, electrical and MRI properties of polyvinyl alcohol (PVA)-based cryogel (PVA-C). The PVA-C samples were irradiated with a 60 C0 γ-source, at 2.18 x 10 6 Rads. The indentation measurements (an indication of elastic stiffness) reduced by about 14.6% for PVA-3C and 5.7% PVA-6C after irradiation, indicating that the material became harder/stiffer. It was found that MRI relaxation times provide an alternative and non-destructive method to evaluate the radiation effect on PVA-C. The T 1 of PVA-C that had undergone three freeze thaw cycles decreased with irradiation by 10%, 25% and 35% at 1 T, 1.89 T and 3 T respectively. The T 1 of PVA-C that had undergone six freeze thaw cycles decreased with irradiation by 18%, 15% and 11% at 1 T, 1.89 T and 3 T respectively. The T 2 of PVA-C decreased with irradiation only at 1T, however this change is hypothesized to be due to the interaction of two spin pools in the gel. The electrical conductivity (σ) and permittivity constant (ε) of the unirradiated and γ-irradiated PVA-C samples were measured at different frequencies in the range 40 Hz to 1 MHz. The results demonstrated that the conductivity increased with irradiation by 50% for PVA-3C (three freeze thaw cycles) and 75% for PVA-6C (six freeze thaw cycles) at frequencies greater than 1 KHz.The permittivity decreased with irradiation up to 25% for 3C and 35% for 6C at frequencies less than 1 KHz
Jiang, Yi; Li, Guoyang; Qian, Lin-Xue; Liang, Si; Destrade, Michel; Cao, Yanping
2015-10-01
We use supersonic shear wave imaging (SSI) technique to measure not only the linear but also the nonlinear elastic properties of brain matter. Here, we tested six porcine brains ex vivo and measured the velocities of the plane shear waves induced by acoustic radiation force at different states of pre-deformation when the ultrasonic probe is pushed into the soft tissue. We relied on an inverse method based on the theory governing the propagation of small-amplitude acoustic waves in deformed solids to interpret the experimental data. We found that, depending on the subjects, the resulting initial shear modulus [Formula: see text] varies from 1.8 to 3.2 kPa, the stiffening parameter [Formula: see text] of the hyperelastic Demiray-Fung model from 0.13 to 0.73, and the third- [Formula: see text] and fourth-order [Formula: see text] constants of weakly nonlinear elasticity from [Formula: see text]1.3 to [Formula: see text]20.6 kPa and from 3.1 to 8.7 kPa, respectively. Paired [Formula: see text] test performed on the experimental results of the left and right lobes of the brain shows no significant difference. These values are in line with those reported in the literature on brain tissue, indicating that the SSI method, combined to the inverse analysis, is an efficient and powerful tool for the mechanical characterization of brain tissue, which is of great importance for computer simulation of traumatic brain injury and virtual neurosurgery.
Laboratory ultrasonic pulse velocity logging for determination of elastic properties from rock core
Blacklock, Natalie Erin
During the development of deep underground excavations spalling and rockbursting have been recognized as significant mechanisms of violent brittle failure. In order to predict whether violent brittle failure will occur, it is important to identify the location of stiffness transitions that are associated with geologic structure. One approach to identify the effect of geologic structures is to apply borehole geophysical tools ahead of the tunnel advance. Stiffness transitions can be identified using mechanical property analysis surveys that combine acoustic velocity and density data to calculate acoustic estimates of elastic moduli. However, logistical concerns arise since the approach must be conducted at the advancing tunnel face. As a result, borehole mechanical property analyses are rarely used. Within this context, laboratory ultrasonic pulse velocity testing has been proposed as a potential alternative to borehole mechanical property analysis since moving the analysis to the laboratory would remove logistical constraints and improve safety for the evaluators. In addition to the traditional method of conducting velocity testing along the core axis, two new methodologies for point-focused testing were developed across the core diameter, and indirectly along intact lengths of drill core. The indirect test procedure was implemented in a continuous ultrasonic velocity test program along 573m of drill core to identify key geologic structures that generated transitions in ultrasonic elastic moduli. The test program was successful at identifying the location of geologic contacts, igneous intrusions, faults and shear structures. Ultrasonic values of Young's modulus and bulk modulus were determined at locations of significant velocity transitions to examine the potential for energy storage and energy release. Comparison of results from different ultrasonic velocity test configurations determined that the indirect test configuration provided underestimates for values of
Electronic, optical, infrared, and elastic properties of KCdCO3F from first principles
Huang, Xue-Qian; Xue, Han-Yu; Zhang, Can; Pang, Dong-Dong; Lv, Zhen-Long; Duan, Man-Yi
2018-05-01
KCdCO3F is a newly synthesized promising ultraviolet nonlinear optical crystal, but its structure is disputed and its fundamental properties have not been well studied. Here our first-principles study indicates that the structure with the space group P 6 bar c2 is energetically more stable than the P 6 bar m2 phase. We systematically investigated its electronic, optical, vibrational, infrared, and elastic properties. The results reveal that KCdCO3F is a direct-band-gap insulator with rather flat bands below the Fermi level. Analyses of its partial density of states revealed that the top (bottom) of its valence (conduction) band is formed by the O 2p (Cd 5s) orbital. It is a negative uniaxial crystal with ionic-covalent nature. Both infrared-active and Raman-active modes exist at its Brillouin zone center, and ions contribute more to its static dielectric constants. Its optical spectra in the visual and infrared ranges were studied, and their origins were revealed. Calculations indicate that KCdCO3F is mechanically stable but anisotropic since it is more vulnerable to shear stress and is easy to cleave along the c axis.
Energy Technology Data Exchange (ETDEWEB)
Leuning, N., E-mail: nora.leuning@iem.rwth-aachen.de [Institute of Electrical Machines, RWTH Aachen University, D-52062 Aachen (Germany); Steentjes, S. [Institute of Electrical Machines, RWTH Aachen University, D-52062 Aachen (Germany); Schulte, M.; Bleck, W. [Steel Institute, RWTH Aachen University, D-52072 Aachen (Germany); Hameyer, K. [Institute of Electrical Machines, RWTH Aachen University, D-52062 Aachen (Germany)
2016-11-01
The magnetic properties of non-grain-oriented (NGO) electrical steels are highly susceptible to mechanical stresses, i.e., residual, external or thermal ones. For rotating electrical machines, mechanical stresses are inevitable and originate from different sources, e.g., material processing, machine manufacturing and operating conditions. The efficiency and specific losses are largely altered by different mechanical stress states. In this paper the effect of tensile stresses and plastic deformations on the magnetic properties of a 2.9 wt% Si electrical steel are studied. Particular attention is paid to the effect of magnetic anisotropy, i.e., the influence of the direction of applied mechanical stress with respect to the rolling direction. Due to mechanical stress, the induced anisotropy has to be evaluated as it is related to the stress-dependent magnetostriction constant and the grain alignment. - Highlights: • A detailed look at magnetic anisotropy of FeSi NGO electrical steel. • Study of magnetic behavior under elastic as well as plastic tensile stresses. • Correlation of magnetic behavior with microscopic deformation mechanisms. • Discussion of detrimental and beneficial effects of external stresses. • Loss separation at different polarizations and frequencies under increasing stress.
International Nuclear Information System (INIS)
Ahmad, Zeeshan; Prasad, Ashutosh; Prasad, K.
2009-01-01
The present study addresses the problem of quantitative prediction of effective relative permittivity, dielectric loss factor, piezoelectric charge coefficient, and Young's modulus of PZT/PVDF diphasic ceramic-polymer composite as a function of volume fraction of PZT in the different compositions. Theoretical results for effective relative permittivity derived from several dielectric mixture equations like those of Knott, Rother-Lichtenecker, Bruggeman, Maxwell-Wagner-Webmann-Skipetrov or Dias-Dasgupta, Furukawa, Lewin, Wiener, Jayasundere-Smith, Modified Cule-Torquato, Taylor, Poon-Shin and Rao et al. were fitted to the experimental data taken from previous works of Yamada et al. Similarly, the results for effective piezoelectric coefficient and Young's modulus, derived from different appropriate equations were fitted to the corresponding experimental data taken from the literature. The study revealed that only a few equations like modified Rother-Lichtenecker equation, Dias-Dasgupta equation and Rao equation for dielectric and piezoelectric properties while the four new equations developed in the present study of elastic property (Young's modulus) well fitted the corresponding experimental results. Further, the acceptable data put to various regression analyses showed that in most of the cases the third order polynomial regression analysis provided more acceptable fits.
Energy Technology Data Exchange (ETDEWEB)
Hempel, Marius
2015-07-01
Within the framework of this thesis the elastic properties of a superconducting bulk metallic glass between 10 mK and 300 K were first investigated. In order to measure the entire temperature range, in particular the low temperature part, new experimental techniques were developed. Using an inductive readout scheme for a double paddle oscillator it was possible to determine the internal friction and the relative change of sound velocity of bulk metallic glasses with high precision. This allowed for a detailed comparison of the data with different models. The analysis focuses on the low temperature regime where the properties of glassy materials are governed by atomic tunneling systems as described by the tunneling model. The influence of conduction electrons in the normal conducting state and quasiparticles in the superconducting state of the glass were accounted for in the theoretical description, resulting in a good agreement over a large temperature range between measured data and prediction of the tunneling model. This allowed for a direct determination of the coupling constant between electrons and tunneling systems. In the vicinity of the transition temperature Tc the data can only be described if a modified distribution function of the tunneling parameters is applied.
Energy Technology Data Exchange (ETDEWEB)
Balasoiu, M., E-mail: balas@jinr.ru [Joint Institute of Nuclear Research, Dubna (Russian Federation); Horia Hulubei National Institute for Physics and Nuclear Engineering, Bucharest (Romania); Lebedev, V.T. [St.Petersburg Nuclear Physics Institute NRC KI, Gatchina (Russian Federation); Raikher, Yu.L. [Institute of Continuous Media Mechanics, Russian Academy of Sciences, Ural Branch, Perm (Russian Federation); Bica, I.; Bunoiu, M. [West University of Timisoara, Department of Physics (Romania)
2017-06-01
Small angle neutron scattering method (SANS) is used to characterize the structure properties of the polymer matrix of magnetic elastomers (MEs) of the same material content but with different magnetic textures. For that, series of silicone-rubber elastomers mixed with a ferrofluid and polymerized with/without external magnetic field were studied. In the species of pure rubber and the ME samples synthesized without field, SANS reveals a substantial number of large polymer coils (blobs) which are vertically prolate. The case of MEs polymerized under the magnetic field that is also vertically directed, is different. SANS data indicates that there the blobs are preferably elongated in the direction normal to the field. - Highlights: • SANS method is used to determine the structure of SR elastomers polymerized with ferrofluid in/no external magnetic field. • In the rubber and ME samples synthesized without field, SANS reveals a substantial number of vertically prolate blobs. • For MEs polymerized in vertical magnetic field, results that the blobs are elongated in the direction normal to the field. • Isotropic and texturized MEs differ by the filler structure and by intrinsic elastic properties of the matrix as well.
International Nuclear Information System (INIS)
Leuning, N.; Steentjes, S.; Schulte, M.; Bleck, W.; Hameyer, K.
2016-01-01
The magnetic properties of non-grain-oriented (NGO) electrical steels are highly susceptible to mechanical stresses, i.e., residual, external or thermal ones. For rotating electrical machines, mechanical stresses are inevitable and originate from different sources, e.g., material processing, machine manufacturing and operating conditions. The efficiency and specific losses are largely altered by different mechanical stress states. In this paper the effect of tensile stresses and plastic deformations on the magnetic properties of a 2.9 wt% Si electrical steel are studied. Particular attention is paid to the effect of magnetic anisotropy, i.e., the influence of the direction of applied mechanical stress with respect to the rolling direction. Due to mechanical stress, the induced anisotropy has to be evaluated as it is related to the stress-dependent magnetostriction constant and the grain alignment. - Highlights: • A detailed look at magnetic anisotropy of FeSi NGO electrical steel. • Study of magnetic behavior under elastic as well as plastic tensile stresses. • Correlation of magnetic behavior with microscopic deformation mechanisms. • Discussion of detrimental and beneficial effects of external stresses. • Loss separation at different polarizations and frequencies under increasing stress.
Energy Technology Data Exchange (ETDEWEB)
Miloud Abid, O.; Yakoubi, A. [Laboratoire d’Etudes des Matériaux et Instrumentations Expérimentales, Université Djilali Liabes de Sidi Bel-Abbes, 22000 (Algeria); Tadjer, A. [Modeling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Ahmed, R. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Murtaza, G. [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Azam, Sikander [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)
2014-12-15
Highlights: • The calculated structural parameters of RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) compounds are found in good agreement with the experimental data. • The structural and band structure calculation reveals that these compounds are ferromagnetic brittle metals. • The elastic and thermodynamic properties for the herein studied compounds are investigated for the first time. - Abstract: Intermetallic RMn{sub 2}Ge{sub 2} ternary compounds have attracted considerable attention from researchers in recent years because they show strong indications for novel magnetic characteristics and they have the potential to reveal the mechanism of superlattices. The study of the paramagnetic, ferromagnetic and antiferromagnetic phases affirms the strong dependence to the distance between atomic species in these compounds. In this study, we investigated the structural, elastic, electronic and thermodynamic properties of the intermetallic RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) compounds. To carry out this study, we used the full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo), a scheme of calculations developed within the frame work of density functional theory (DFT). To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, local density approximation (LDA) parameterized by Perdew and Wang is taken into account. Analysis of the density of states (DOS) profile illustrates the conducting nature of these intermetallic compounds; with a predominantly contribution from the R and Mn-d states. At ambient conditions, calculations for elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 44}, C{sub 33} and C{sub 66}) are also performed, which point to their brittle character. In addition, the quasi harmonic Debye model was used to predict the thermal properties, together with relative expansion coefficients and heat capacity.
Directory of Open Access Journals (Sweden)
Boudia Keltouma
2015-12-01
Full Text Available Structural, elastic, electronic and thermodynamic properties of ternary cubic filled skutterudite compound were calculated. We have computed the elastic modulus and its pressure dependence. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which phononic effects are considered, the effect of pressure P (0 to 50 GPa and temperature T (0 to 3000 °C on the lattice constant, elastic parameters, bulk modulus B, heat capacity, thermal expansion coefficient α, internal energy U, entropy S, Debye temperature θD, Helmholtz free energy A, and Gibbs free energy G are investigated.
Nagata, Kohei; Kilgore, Brian D.; Beeler, Nicholas M.; Nakatani, Masao
2014-01-01
During localized slip of a laboratory fault we simultaneously measure the contact area and the dynamic fault normal elastic stiffness. One objective is to determine conditions where stiffness may be used to infer changes in area of contact during sliding on nontransparent fault surfaces. Slip speeds between 0.01 and 10 µm/s and normal stresses between 1 and 2.5 MPa were imposed during velocity step, normal stress step, and slide-hold-slide tests. Stiffness and contact area have a linear interdependence during rate stepping tests and during the hold portion of slide-hold-slide tests. So long as linearity holds, measured fault stiffness can be used on nontransparent materials to infer changes in contact area. However, there are conditions where relations between contact area and stiffness are nonlinear and nonunique. A second objective is to make comparisons between the laboratory- and field-measured changes in fault properties. Time-dependent changes in fault zone normal stiffness made in stress relaxation tests imply postseismic wave speed changes on the order of 0.3% to 0.8% per year in the two or more years following an earthquake; these are smaller than postseismic increases seen within natural damage zones. Based on scaling of the experimental observations, natural postseismic fault normal contraction could be accommodated within a few decimeter wide fault core. Changes in the stiffness of laboratory shear zones exceed 10% per decade and might be detectable in the field postseismically.
Elastic-plastic analysis of local and integral straining behaviour in a cracked plate
International Nuclear Information System (INIS)
Grueter, L.; Ruettenauer, B.
1982-01-01
For components of the primary coolant system of the German LMFBR prototype reactor SNR-300, integrity against anticipated accidents (Bethe-Tait) has to be shown for a cracked structure. Within this programme a number of tests with cracked wide plate specimens yielding overall limit strains of approximately 15% have been run; finite element calculations have been infinated for the wide plate geometry. The paper discusses the straining behaviour of a cracked plate by considering the numerical simulation of structures strained up to such high levels. The stress-strain diagram of the weldment of the austenitic stainless steel X6 CrNi 18 at 450 0 C has been used. Plane strain and stress conditions have been prescribed. The original plate dimensions (t = thickness = 40 mm; h = height = 400 mm) have been used as well as a similar, but smaller plate of t = 8.8 mm width. The crack length is defined as 0.1 t. The results show that for a cracked plate under high plastic strain the near-crack-tip-field values still govern the structural mechanical behaviour. Concerning the absolute dimensions the effects known for elasticity retain their influence in the plastic regime; however, the crack location becomes more unimportant with increasing strain, i.e. the appropriate pure geometry factor tends to unity in the plastic regime. The center-crack, defined as 2a = 0.1 t, corresponds to an equivalent edge crack of depth a = 0.05 t in the elastic case. It can be shown that for high plastic strains this correspondence remains fully valid. (orig.)
Elastic properties of Cs2HgBr4 and Cs2CdBr4 crystals
International Nuclear Information System (INIS)
Kityk, A.V.; Zadorozhna, A.V.; Shchur, Y.I.; Martynyuk-Lototska, Y.I.; Burak, Y.; Vlokh, O.G.
1998-01-01
Using ultrasonic velocity measurements, all components of the elastic constant matrix C ij , elastic compliances matrix S ij , and linear compressibility constants matrix K ij of orthorhombic Cs 2 HgBr 4 and Cs 2 CdBr 4 crystals have been determined over a wide temperature range, including the region of the phase transition from the normal to the incommensurate phase. Results obtained are considered within the framework of the phenomenological theory. Preliminary analysis of the acoustical properties at room temperature clearly indicates that both crystals are relatively important materials for acousto-optical applications. Copyright (1998) CSIRO Australia
Directory of Open Access Journals (Sweden)
Alexander L. Ivanovskii
2008-01-01
Full Text Available Atomic models of cubic crystals (CC of carbon and graphene-like Si nanotubes are offered and their structural, cohesive, elastic and electronic properties are predicted by means of the DFTB method. Our main findings are that the isotropic crystals of carbon nanotubes adopt a very high elastic modulus B and low compressibility β, namely B = 650 GPa, β = 0.0015 1/GPa. In addition, these crystals preserve the initial conductivity type of their “building blocks”, i.e. isolated carbon and Si nanotubes. This feature may be important for design of materials with the selected conductivity type.
FP-LAPW study of the elastic properties of Al2X (X=Sc,Y,La,Lu)
International Nuclear Information System (INIS)
Rajagopalan, M.; Praveen Kumar, S.; Anuthama, R.
2010-01-01
From the first principles total energy calculations based on full-potential linear augmented plane wave method (FP-LAPW), the elastic properties of Al 2 X (X=Sc,Y,La,Lu) are reported here. Theoretical values of Young's modulus, shear modulus, Poisson's ratio and Debye temperature are estimated from the computed elastic constants. From the analysis of the ratio of shear to bulk modulus, it is found that these intermetallic compounds are brittle in nature. The calculated results are compared with other reported values.
Mueller, H. J.; Schilling, F. R.; Lauterjung, J.; Lathe, C.
2001-12-01
The high pressure SiO2-polymorph coesite seems to be an important mineral in the subduction process including crustal material (Chopin, 1984; Schreyer, 1995). The quartz to coesite transition is thus of fundamental importance to understand the processes within a subducting crust. Furthermore, the nature of the quartz to coesite transition is discussed controversially, because high pressure XRD-studies suggest an intermediate phase during the transformation process (Zinn et al., 1997). For the combined determination of elastic properties and structure a cubic multi-anvil high pressure apparatus (MAX80) was used. For the maximum sample volume of 20 mm3 the pressure limit is about 7GPa. The pressure is measured by use of NaCl as an internal pressure marker with calibrated PVT-data. The maximum temperature of about 2,000K is generated by an internal graphite heater and controlled by a thermocouple. The synchrotron beam (100x100 microns) is guided by a collimator through the sample between the anvils. For energy-dispersive X-ray diffraction, a Ge-solid state detector analyses the diffracted white beam at a fixed angle. The compressional and shear wave velocities were determined simultaneously by ultrasonic interferometry inside MAX80. Two of the six anvils are equipped with overtone polished lithium niobate transducers at their rear side, outside the volume under pressure, for generation and detection of ultrasonic waves between 10 and 60 MHz. Different buffer - reflector combinations and transducer arrangements were used to optimize the critical interference between both sample echoes. Therefore MAX80 is equipped for asymmetrical and symmetrical interferometric set-ups, i.e. compressional and shear waves are generated from the same or from two anvils, opposite to each other. We used for our transient measurements 3 natural fine-grained quartzites from Turkey and Germany. As a first step the pressure was increased gradually up to 4GPa at ambient temperature. At each
Directory of Open Access Journals (Sweden)
W. Leini
2018-03-01
Full Text Available We have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range from 0 to 80 GPa due to the absence of imaginary frequencies. The pressure dependences of the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus Y, B/G and Poisson's ratio ν have been analysed. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 80 GPa. The results of the elastic properties studies show that Al_3Ta compound possesses a higher hardness, improved ductility and plasticity under higher pressures. Further, we systematically investigate the thermodynamic properties, such as the Debye temperature Θ, heat capacity C_p, and thermal expansion coefficient α, and provide the relationships between thermal parameters and pressure.
International Nuclear Information System (INIS)
Thore, A.; Dahlqvist, M.; Alling, B.; Rosén, J.
2014-01-01
In this paper, we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn 2 GaC. The electronic band structure and vibrational dispersion relation, as well as the electronic and vibrational density of states, have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity, while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn–Ga–Mn trilayers. In addition, the elastic properties have been calculated, and from the five elastic constants, the Voigt bulk modulus is determined to be 157 GPa, the Voigt shear modulus 93 GPa, and the Young's modulus 233 GPa. Furthermore, Mn 2 GaC is found relatively elastically isotropic, with a compression anisotropy factor of 0.97, and shear anisotropy factors of 0.9 and 1, respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M 2 AC phases where M = Ti, V, Cr, Zr, Nb, Ta, and A = Al, S, Ge, In, Sn.
Lawrence, S. K.; Somerday, B. P.; Ingraham, M. D.; Bahr, D. F.
2018-04-01
Hydrogen effects on small-volume plasticity and elastic stiffness constants are investigated with nanoindentation of Ni-201 and sonic velocity measurements of bulk Ni single crystals. Elastic modulus of Ni-201, calculated from indentation data, decreases 22% after hydrogen charging. This substantial decrease is independently confirmed by sonic velocity measurements of Ni single crystals; c 44 decreases 20% after hydrogen exposure. Furthermore, clear hydrogen-deformation interactions are observed. The maximum shear stress required to nucleate dislocations in hydrogen-charged Ni-201 is markedly lower than in as-annealed material, driven by hydrogen-reduced shear modulus. Additionally, a larger number of depth excursions are detected prior to general yielding in hydrogen-charged material, suggesting cross-slip restriction. Together, these data reveal a direct correlation between hydrogen-affected elastic properties and plastic deformation in Ni alloys.
Structural, electronic and elastic properties of the cubic CaTiO{sub 3} under pressure: A DFT study
Energy Technology Data Exchange (ETDEWEB)
Tariq, Saad, E-mail: saadigi@hotmail.com; Ahmed, Afaq; Tariq, Samar [Centre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000 (Pakistan); Saad, Saher [Centre for High Energy Physics, University of the Punjab, Lahore (Pakistan)
2015-07-15
Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO{sub 3} have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.
Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study
Directory of Open Access Journals (Sweden)
Saad Tariq
2015-07-01
Full Text Available Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO3 have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.
Effects of microstructure on the elastic properties of selected Ta2O5--Eu2O3 compositions
International Nuclear Information System (INIS)
Malarkey, C.J.
1977-06-01
Elastic properties and internal friction of selected compositions of tantala-doped monoclinic europia were studied at temperatures up to 1500 0 C using the sonic resonance technique. Unit cell parameters between 25C and 1000 0 C for monoclinic Eu 2 O 3 were calculated from high temperature x-ray diffractometer data. Large-grained monoclinic specimens having less than 6.0 Ta cation percent substitution exhibited anomalous elastic behavior when thermally cycled. Compositions above this addition level exhibited linear elastic behavior. Internal friction values also varied abnormally with grain size, composition, and temperature. The anomalous behavior was attributed to microcracking caused by thermal expansion anisotropies. The critical grain size was found to be approximately 14 μm. The high temperature diffractometry measurements supported the postulate that the grain coarsening effect associated with sintered monoclinic Eu 2 O 3 is the controlling factor for microcracking
Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang
2018-06-01
The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.
Goodlet, Brent R.; Mills, Leah; Bales, Ben; Charpagne, Marie-Agathe; Murray, Sean P.; Lenthe, William C.; Petzold, Linda; Pollock, Tresa M.
2018-06-01
Bayesian inference is employed to precisely evaluate single crystal elastic properties of novel γ -γ ' Co- and CoNi-based superalloys from simple and non-destructive resonant ultrasound spectroscopy (RUS) measurements. Nine alloys from three Co-, CoNi-, and Ni-based alloy classes were evaluated in the fully aged condition, with one alloy per class also evaluated in the solution heat-treated condition. Comparisons are made between the elastic properties of the three alloy classes and among the alloys of a single class, with the following trends observed. A monotonic rise in the c_{44} (shear) elastic constant by a total of 12 pct is observed between the three alloy classes as Co is substituted for Ni. Elastic anisotropy ( A) is also increased, with a large majority of the nearly 13 pct increase occurring after Co becomes the dominant constituent. Together the five CoNi alloys, with Co:Ni ratios from 1:1 to 1.5:1, exhibited remarkably similar properties with an average A 1.8 pct greater than the Ni-based alloy CMSX-4. Custom code demonstrating a substantial advance over previously reported methods for RUS inversion is also reported here for the first time. CmdStan-RUS is built upon the open-source probabilistic programing language of Stan and formulates the inverse problem using Bayesian methods. Bayesian posterior distributions are efficiently computed with Hamiltonian Monte Carlo (HMC), while initial parameterization is randomly generated from weakly informative prior distributions. Remarkably robust convergence behavior is demonstrated across multiple independent HMC chains in spite of initial parameterization often very far from actual parameter values. Experimental procedures are substantially simplified by allowing any arbitrary misorientation between the specimen and crystal axes, as elastic properties and misorientation are estimated simultaneously.
Raue, Lars; Hartmann, Christiane D; Rödiger, Matthias; Bürgers, Ralf; Gersdorff, Nikolaus
2014-11-01
A major aspect in evaluating the quality of dental materials is their physical properties. Their properties should be a best fit of the ones of dental hard tissues. Manufacturers give data sheets for each material. The properties listed are characterized by a specific value. This assumes (but does not prove) that there is no direction dependence of the properties. However, dental enamel has direction-dependent properties which additionally vary with location in the tooth. The aim of this paper is to show the local direction dependence of physical properties like the elastic modulus or the thermal expansion in dental hard tissues. With this knowledge the 'perfect filling/dental material' could be characterized. Enamel sections of ∼400-500 μm thickness have been cut with a diamond saw from labial/buccal to palatal/lingual (canine, premolar and molar) and parallel to labial (incisor). Crystallite arrangements have been measured in over 400 data points on all types of teeth with x-ray scattering techniques, known from materials science. X-ray scattering measurements show impressively that dental enamel has a strong direction dependence of its physical properties which also varies with location within the tooth. Dental materials possess only little or no property direction dependence. Therefore, a mismatch was found between enamel and dental materials properties. Since dental materials should possess equal (direction depending) properties, worthwhile properties could be characterized by transferring the directional properties of enamel into a property 'wish list' which future dental materials should fulfil. Hereby the 'perfect dental material' can be characterized.
Yang, Hui; Zhang, Jie; Ji, Yuefeng; Tan, Yuanlong; Lin, Yi; Han, Jianrui; Lee, Young
2015-09-07
Data center interconnection with elastic optical network is a promising scenario to meet the high burstiness and high-bandwidth requirements of data center services. In our previous work, we implemented cross stratum optimization of optical network and application stratums resources that allows to accommodate data center services. In view of this, this study extends the data center resources to user side to enhance the end-to-end quality of service. We propose a novel data center service localization (DCSL) architecture based on virtual resource migration in software defined elastic data center optical network. A migration evaluation scheme (MES) is introduced for DCSL based on the proposed architecture. The DCSL can enhance the responsiveness to the dynamic end-to-end data center demands, and effectively reduce the blocking probability to globally optimize optical network and application resources. The overall feasibility and efficiency of the proposed architecture are experimentally verified on the control plane of our OpenFlow-based enhanced SDN testbed. The performance of MES scheme under heavy traffic load scenario is also quantitatively evaluated based on DCSL architecture in terms of path blocking probability, provisioning latency and resource utilization, compared with other provisioning scheme.
Density functional calculations of elastic properties of portlandite, Ca(OH)(2)
DEFF Research Database (Denmark)
Laugesen, Jakob Lund
2005-01-01
The elastic constants of portlandite, Ca(OH)(2), are calculated by use of density functional theory. A lattice optimization of an infinite (periodic boundary conditions) lattice is performed on which strains are applied. The elastic constants are extracted by minimizing Hooke's law of linear...
Direct mechanics assessment of elastic symmetries and properties of trabecular bone architecture
Rietbergen, van B.; Odgaard, A.; Kabel, J.; Huiskes, H.W.J.
1996-01-01
A method is presented to find orthotropic elastic symmetries and constants directly from the elastic coefficients in the overall stiffness matrix of trabecular bone test specimens. Contrary to earlier developed techniques, this method does not require pure orthotropic behavior or additional fabric
Dependence of Some Mechanical Properties of Elastic Bands on the Length and Load Time
Triana, C. A.; Fajardo, F.
2012-01-01
We present a study of the maximum stress supported by elastics bands of nitrile as a function of the natural length and the load time. The maximum tension of rupture and the corresponding variation in length were found by measuring the elongation of an elastic band when a mass is suspended from its free end until it reaches the breaking point. The…
Directory of Open Access Journals (Sweden)
Gulebaglan Sinem Erden
2015-01-01
Full Text Available We performed first-principles calculations to obtain the electronic, optical, elastic, lattice-dynamical and thermodynamic properties of RbH compound with rock salt structure. The ground-state properties, i.e., the lattice constant and the band gap were investigated using a plane wave pseudopotential method within density functional theory. The calculated lattice constant, bulk modulus, energy band gap and elastic constants are reported and compared with previous theoretical and experimental results. Our calculated results and the previous results which are obtained from literature are in a good agreement. Moreover, real and imaginary parts of complex dielectric function, reflectivity spectrum, absorption, extinction coefficient and loss function as a function of photon energy and refractive index with respect to photon wavelength were calculated. In addition, temperature dependent thermodynamic properties such as Helmholtz free energy, internal energy, entropy and specific heat have been studied.
Energy Technology Data Exchange (ETDEWEB)
Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in [Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India); Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India); Sanyal, S. P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal-462026 (India)
2016-05-06
Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time. Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.
First-principles study of structural stability and elastic property of pre-perovskite PbTiO3
International Nuclear Information System (INIS)
Liu Yong; Ni Li-Hong; Ren Zhao-Hui; Xu Gang; Li Xiang; Song Chen-Lu; Han Gao-Rong
2012-01-01
The structural stability and the elastic properties of a novel structure of lead titanate, which is named pre- perovskite PbTiO 3 (PP-PTO) and is constructed with TiO 6 octahedral columns arranged in a one-dimensional manner, are investigated by using first-principles calculations. PP-PTO is energetically unstable compared with conventional perovskite phases, however it is mechanically stable. The equilibrium transition pressures for changing from pre- perovskite to cubic and tetragonal phases are −0.5 GPa and −1.4 GPa, respectively, with first-order characteristics. Further, the differences in elastic properties between pre-perovskite and conventional perovskite phases are discussed for the covalent bonding network, which shows a highly anisotropic character in PP-PTO. This study provides a crucial insight into the structural stabilities of PP-PTO and conventional perovskite. (condensed matter: structural, mechanical, and thermal properties)
International Nuclear Information System (INIS)
Lychagina, T.A.; Brokmeier, H.G.
1999-01-01
Complete text of publication follows. It is well known that the elastic properties of a polycrystalline material are strongly dependent on the one hand the single crystal elastic properties and on the other hand its crystallographic texture [1]. The calculation of these properties needs the quantitative texture given by the orientation distribution function (ODF), which represents texture mathematically. By a given set of experimental pole figures a number of programs are available to calculate the ODF, which might have an influence on the resulting properties. The aim of this work is to compare elastic properties of cubic materials calculated with ODFs obtained by different methods. The calculations were carried out on a cold rolled Al-6%Mg alloy sheet and on a copper rod. Experimental pole figures were obtained by means of neutron diffraction [2] and used for ODF calculation. The conformity between different results will be discussed. (author) [1] H.J. Bunge 1982, Texture Analysis in Material Science - Mathematical Methods, Butterworth, London.; [2] H.G. Brokmeier, U. Zink, R. Schnieber, B. Witassek, Material Science Forum (1998), 273-275, 277
Property A and Coarse Embedding for Locally Compact Groups
DEFF Research Database (Denmark)
Li, Kang
property A. In a joint work with Knudby, we characterize the connected simple Lie groups with the discrete topology that have different approximation properties (see Article B). Moreover, we give a contractive Schur multiplier characterization of locally compact groups coarsely embeddable into Hilbert......In the study of the Novikov conjecture, property A and coarse embedding of metric spaces were introduced by Yu and Gromov, respectively. The main topic of the thesis is property A and coarse embedding for locally compact second countable groups. We prove that many of the results that are known...... to hold in the discrete setting, hold also in the locally compact setting.In a joint work with Deprez, we show that property A is equivalent to amenability at infinity and the strong Novikov conjecture is true for every locally compact group that embeds coarsely into a Hilbert space (see Article A...
International Nuclear Information System (INIS)
Medkour, Y.; Roumili, A.; Maouche, D.; Saoudi, A.; Louail, L.
2012-01-01
Highlights: ► Single crystal elastic constants C 11 , C 12 and C 44 were calculated. ► Elastic moduli for polycrystalline aggregate were obtained. ► Increasing the atomic number of A element reduces B, G′, Y and v. ► Mn 3 AlC has a high melting point and light weight. - Abstract: First principle calculations were made to investigate the elastic properties of Mn 3 AC antiperovskites, A = Zn, Al, Ga, In, Tl, Ge and Sn. The estimated equilibrium lattice parameters are in agreement with the experimental ones. From the single crystal elastic constants we have calculated the polycrystalline elastic moduli: the bulk modulus B, shear modulus G, tetragonal shear modulus G′, Young’s modulus Y, Cauchy’s pressure CP, Poisson’s ratio v, elastic anisotropy factor and Pugh’s criterion G/B. Using Debye’s approximation we have deduced the elastic wave velocities and Debye’s temperature.
High-pressure structural and elastic properties of Tl₂O₃
Energy Technology Data Exchange (ETDEWEB)
Gomis, O., E-mail: osgohi@fis.upv.es; Vilaplana, R. [Centro de Tecnologías Físicas, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Earth Sciences Department, University College London, Gower Street, WC1E 6BT London (United Kingdom); Ruiz-Fuertes, J. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Geowissenschaften, Goethe-Universität, Altenhöferallee 1, 60438 Frankfurt am Main (Germany); Sans, J. A.; Manjón, F. J.; Mollar, M. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); and others
2014-10-07
The structural properties of Thallium (III) oxide (Tl₂O₃) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl₂O₃ has been determined and compared to related compounds. It has been found experimentally that Tl₂O₃ remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl₂O₃. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh₂O₂-II-type structure and at 24.2 GPa to the orthorhombic α-Gd₂S₃-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa.
Uncovering New Thermal and Elastic Properties of Nanostructured Materials Using Coherent EUV Light
Hernandez Charpak, Jorge Nicolas
Advances in nanofabrication have pushed the characteristic dimensions of nanosystems well below 100nm, where physical properties are often significantly different from their bulk counterparts, and accurate models are lacking. Critical technologies such as thermoelectrics for energy harvesting, nanoparticle-mediated thermal therapy, nano-enhanced photovoltaics, and efficient thermal management in integrated circuits depend on our increased understanding of the nanoscale. However, traditional microscopic characterization tools face fundamental limits at the nanoscale. Theoretical efforts to build a fundamental picture of nanoscale thermal dynamics lack experimental validation and still struggle to account for newly reported behaviors. Moreover, precise characterization of the elastic behavior of nanostructured systems is needed for understanding the unique physics that become apparent in small-scale systems, such as thickness-dependent or fabrication-dependent elastic properties. In essence, our ability to fabricate nanosystems has outstripped our ability to understand and characterize them. In my PhD thesis, I present the development and refinement of coherent extreme ultraviolet (EUV) nanometrology, a novel tool used to probe material properties at the intrinsic time- and length-scales of nanoscale dynamics. By extending ultrafast photoacoustic and thermal metrology techniques to very short probing wavelengths using tabletop coherent EUV beams from high-harmonic upconversion (HHG) of femtosecond lasers, coherent EUV nanometrology allows for a new window into nanoscale physics, previously unavailable with traditional techniques. Using this technique, I was able to probe both thermal and acoustic dynamics in nanostructured systems with characteristic dimensions below 50nm with high temporal (sub-ps) and spatial (size and spacing of the nanoscale heat sources with the phonon spectrum of a material. This makes our technique one of the only experimental routes to
Constraining properties of high-density matter in neutron stars with magneto-elastic oscillations
Gabler, Michael; Cerdá-Durán, Pablo; Stergioulas, Nikolaos; Font, José A.; Müller, Ewald
2018-05-01
We discuss torsional oscillations of highly magnetized neutron stars (magnetars) using two-dimensional, magneto-elastic-hydrodynamical simulations. Our model is able to explain both the low- and high-frequency quasi-periodic oscillations (QPOs) observed in magnetars. The analysis of these oscillations provides constraints on the breakout magnetic-field strength, on the fundamental QPO frequency, and on the frequency of a particularly excited overtone. By performing a new set of simulations, we are able to derive for the first time empirical relations for a self consistent model including a superfluid core which describe these constraints quantitatively. We use these relations to generically constrain properties of high-density matter in neutron stars, employing Bayesian analysis. In spite of current uncertainties and computational approximations, our model-dependent Bayesian posterior estimates for SGR 1806-20 yield a magnetic-field strength \\bar{B}˜ 2.1^{+1.3}_{-1.0}× 10^{15} G and a crust thickness of Δ r = 1.6^{+0.7}_{-0.6} km, which are both in remarkable agreement with observational and theoretical expectations, respectively (1σ error bars are indicated). Our posteriors also favour the presence of a superfluid phase in the core, a relatively low stellar compactness, M/R star, and high shear speeds at the base of the crust, cs > 1.4 × 108 cm s-1. Although the procedure laid out here still has large uncertainties, these constraints could become tighter when additional observations become available.
Effect of elastic constants of liquid crystals in their electro-optical properties
Parang, Z.; Ghaffary, T.; Gharahbeigi, M. M.
Recently following the success of the density functional theory (DFT) in obtaining the structure and thermodynamics of homogeneous and inhomogeneous classical systems such as simple fluids, dipolar fluid and binary hard spheres, this theory was also applied to obtain the density profile of a molecular fluid in between hard planar walls by Kalpaxis and Rickayzen. In the theory of molecular fluids, the direct correlation function (DCF) can be used to calculate the equation of state, free energy, phase transition, elastic constants, etc. It is well known that the hard core molecular models play an important role in understanding complex liquids such as liquid crystals. In this paper, a classical fluid of nonspherical molecules is studied. The required homogeneous (DCF) is obtained by solving Orenstein-Zernike (OZ) integral equation numerically. Some of the molecules in the liquid crystals have a sphere shape and this kind of molecular fluid is considered here. The DCF sphere of the molecular fluid is calculated and it will be shown that the results are in good agreement with the pervious works and the results of computer simulation. Finally the electro-optical properties of ellipsoid liquid crystal using DCF of these molecules are calculated.
Electronic, elastic, and optical properties of monolayer BC{sub 2}N
Energy Technology Data Exchange (ETDEWEB)
Jiao, Lina; Hu, Meng; Peng, Yusi; Luo, Yanting; Li, Chunmei; Chen, Zhiqian, E-mail: chen_zq@swu.edu.cn
2016-12-15
The structural stability, electronic structure, elasticity, and optical properties of four types of monolayer BC{sub 2}N have been investigated from first principles using calculation based on density functional theory. The results show that the structural stability of BC{sub 2}N increases with the number of C–C and B–N bonds. By calculating the two-dimensional Young's modulus, shear modulus, Poisson's ratio, and shear anisotropic factors in different directions, four structures present various anisotropies and the most stable structure is almost isotropic. For C-type BC{sub 2}N, the values of two-dimensional Young's modulus, shear modulus, and bulk modulus (309, 128, 195 GPa m{sup −1}), are smaller than those of graphene (343, 151, 208) but bigger than those of h-BN (286, 185, 116). Furthermore, the dielectric function, refractive index, reflectivity, absorption coefficient, and energy loss spectrum are also calculated to investigate the mechanism underpinning the optical transitions in BC{sub 2}N, revealing monolayer BC{sub 2}N as a candidate window material. - Graphical abstract: Schematic diagram of BC{sub 2}N under the biaxial tensile strain. Changes in the valence-band top and the conduction-band bottom of BC{sub 2}N with increasing strain.
Elastic properties of woven bone: effect of mineral content and collagen fibrils orientation.
García-Rodríguez, J; Martínez-Reina, J
2017-02-01
Woven bone is a type of tissue that forms mainly during fracture healing or fetal bone development. Its microstructure can be modeled as a composite with a matrix of mineral (hydroxyapatite) and inclusions of collagen fibrils with a more or less random orientation. In the present study, its elastic properties were estimated as a function of composition (degree of mineralization) and fibril orientation. A self-consistent homogenization scheme considering randomness of inclusions' orientation was used for this purpose. Lacuno-canalicular porosity in the form of periodically distributed void inclusions was also considered. Assuming collagen fibrils to be uniformly oriented in all directions led to an isotropic tissue with a Young's modulus [Formula: see text] GPa, which is of the same order of magnitude as that of woven bone in fracture calluses. By contrast, assuming fibrils to have a preferential orientation resulted in a Young's modulus in the preferential direction of 9-16 GPa depending on the mineral content of the tissue. These results are consistent with experimental evidence for woven bone in foetuses, where collagen fibrils are aligned to a certain extent.
Acoustic tests of elastic and microplastic properties of V-Ti-Cr alloys
Energy Technology Data Exchange (ETDEWEB)
Chernov, V.M. [Fiziko-Ehnergeticheskij Institut, Obninsk (Russian Federation); Rezvoushkin, A.V. [Fiziko-Ehnergeticheskij Institut, Obninsk (Russian Federation); Kardashev, B.K. [Ioffe Physico-Technical Inst., St. Petersburg (Russian Federation)
1996-10-01
The non-linear acoustic properties of V-10Ti-5Cr alloy before and after proton irradiation (dose 2.2 x 10{sup 14} p/cm{sup 2}) were investigated using a composite oscillator technique at longitudinal vibration frequencies of about 100 kHz. Acoustic parameters (decrement and resonance frequency) of the samples demonstrated noticeable amplitude dependencies of hysteretic type both in undeformed and deformed states. An unusual influence of plastical pre-straining on irradiated sample was found which resulted in small decreases in damping and increases in resonance frequency, and hence, of the elastic modulus. Damping in an irradiated sample was higher and its resonant frequency was lower as compared with a non-irradiated sample. This acoustic effect correlated with the results of microhardness and yield strength measurements. The experimental results are discussed in the framework of a model which predicts the creation by proton irradiation of defects which aid the motion of dislocations in V-alloys. (orig.).
International Nuclear Information System (INIS)
Zhang Xiao-Lin; Wu Yuan-Yuan; Shao Xiao-Hong; Lu Yong; Zhang Ping
2016-01-01
The high pressure behaviors of Th 4 H 15 and ThH 2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy–volume relations, the bct phase of ThH 2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH 2 and bcc Th 4 H 15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH 2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th 4 H 15 and bct ThH 2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH 2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th 4 H 15 and ThH 2 . (paper)
Xiao-Lin, Zhang; Yuan-Yuan, Wu; Xiao-Hong, Shao; Yong, Lu; Ping, Zhang
2016-05-01
The high pressure behaviors of Th4H15 and ThH2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy-volume relations, the bct phase of ThH2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH2 and bcc Th4H15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th4H15 and bct ThH2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th4H15 and ThH2. Project supported by the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.
Ding, Jun
Metallic glasses (MGs), discovered five decades ago as a newcomer in the family of glasses, are of current interest because of their unique structures and properties. There are also many fundamental materials science issues that remain unresolved for metallic glasses, as well as their predecessor above glass transition temperature, the supercooled liquids. In particular, it is a major challenge to characterize the local structure and unveil the structure-property relationship for these amorphous materials. This thesis presents a systematic study of the local structure of metallic glasses as well as supercooled liquids via classical and ab initio molecular dynamics simulations. Three typical MG models are chosen as representative candidate, Cu64 Zr36, Pd82Si18 and Mg65Cu 25Y10 systems, while the former is dominant with full icosahedra short-range order and the prism-type short-range order dominate for latter two. Furthermore, we move to unravel the underlying structural signature among several properties in metallic glasses. Firstly, the temperature dependence of specific heat and liquid fragility between Cu-Zr and Mg-Cu-Y (also Pd-Si) in supercooled liquids are quite distinct: gradual versus fast evolution of specific heat and viscosity/relaxation time with undercooling. Their local structural ordering are found to relate with the temperature dependence of specific heat and relaxation time. Then elastic heterogeneity has been studied to correlate with local structure in Cu-Zr MGs. Specifically, this part covers how the degree of elastic deformation correlates with the internal structure at the atomic level, how to quantitatively evaluate the local solidity/liquidity in MGs and how the network of interpenetrating connection of icosahedra determine the corresponding shear modulus. Finally, we have illustrated the structure signature of quasi-localized low-frequency vibrational normal modes, which resides the intriguing vibrational properties in MGs. Specifically, the
Robust and Elastic Polymer Membranes with Tunable Properties for Gas Separation.
Cao, Peng-Fei; Li, Bingrui; Hong, Tao; Xing, Kunyue; Voylov, Dmitry N; Cheng, Shiwang; Yin, Panchao; Kisliuk, Alexander; Mahurin, Shannon M; Sokolov, Alexei P; Saito, Tomonori
2017-08-09
Polymer membranes with the capability to process a massive volume of gas are especially attractive for practical applications of gas separation. Although much effort has been devoted to develop novel polymer membranes with increased selectivity, the overall gas-separation performance and lifetime of membrane are still negatively affected by the weak mechanical performance, low plasticization resistance and poor physical aging tolerance. Recently, elastic polymer membranes with tunable mechanical properties have been attracting significant attentions due to their tremendous potential applications. Herein, we report a series of urethane-rich PDMS-based polymer networks (U-PDMS-NW) with improved mechanical performance for gas separation. The cross-link density of U-PDMS-NWs is tailored by varying the molecular weight (M n ) of PDMS. The U-PDMS-NWs show up to 400% elongation and tunable Young's modulus (1.3-122.2 MPa), ultimate tensile strength (1.1-14.3 MPa), and toughness (0.7-24.9 MJ/m 3 ). All of the U-PDMS-NWs exhibit salient gas-separation performance with excellent thermal resistance and aging tolerance, high gas permeability (>100 Barrer), and tunable gas selectivity (up to α[P CO 2 /P N 2 ] ≈ 41 and α[P CO 2 /P CH 4 ] ≈ 16). With well-controlled mechanical properties and gas-separation performance, these U-PDMS-NW can be used as a polymer-membrane platform not only for gas separation but also for other applications such as microfluidic channels and stretchable electronic devices.
Local effects in thin elastic shell due to thermal and mechanical loadings
International Nuclear Information System (INIS)
Taheri, S.
1987-01-01
For a thick cylinder (1/15)<(h/rm)<(1/3) the local effect is represented by the same field. When the local effect is negligible the Love-Kirchhoff solution is valid for a thick cylinder. A shear effect shell theory may give for a thin cylinder a large error compared to the exact 3D solution on a thermal shock. The Love-Kirchhoff solution is generally not valid in the vicinity of a clamped or simply supported edge. A finite element program of thin shell with shear effect or thick shell ist not really reliable. A combination of 3D local solution and Love-Kirchhoff global solution through a transition zone may replace a complete 3D solution for not very thick structures. (orig./GL)
Local normality properties of some infrared representations
International Nuclear Information System (INIS)
Doplicher, S.; Spera, M.
1983-01-01
We consider the positive energy representations of the algebra of quasilocal observables for the free massless Majorana field described in preceding papers. We show that by an appropriate choice of the (partially) occupied one particle modes we can find irreducible, type IIsub(infinite) or IIIsub(lambda) representations in this class which are unitarily equivalent to the vacuum representation when restricted to any forward light cone and disjoint from it when restricted to any backward light cone, or conversely. We give an elementary explicit proof of local normality of each representation in the above class. (orig.)
DEFF Research Database (Denmark)
Dyre, Jeppe; Olsen, Niels Boye; Christensen, Tage Emil
1996-01-01
A model for the viscosity of glass-forming molecular liquids is proposed in which a "flow event" requires a local volume increase. The activation energy for a flow event is identified with the work done in shoving aside the surrounding liquid; this work is proportional to the high-frequency shear...
Xu, Yingjie; Gao, Tian
2016-01-01
Carbon fiber-reinforced multi-layered pyrocarbon–silicon carbide matrix (C/C–SiC) composites are widely used in aerospace structures. The complicated spatial architecture and material heterogeneity of C/C–SiC composites constitute the challenge for tailoring their properties. Thus, discovering the intrinsic relations between the properties and the microstructures and sequentially optimizing the microstructures to obtain composites with the best performances becomes the key for practical applications. The objective of this work is to optimize the thermal-elastic properties of unidirectional C/C–SiC composites by controlling the multi-layered matrix thicknesses. A hybrid approach based on micromechanical modeling and back propagation (BP) neural network is proposed to predict the thermal-elastic properties of composites. Then, a particle swarm optimization (PSO) algorithm is interfaced with this hybrid model to achieve the optimal design for minimizing the coefficient of thermal expansion (CTE) of composites with the constraint of elastic modulus. Numerical examples demonstrate the effectiveness of the proposed hybrid model and optimization method. PMID:28773343
Low-temperature localization in the transport properties of self ...
Indian Academy of Sciences (India)
Transport properties; scattering mechanisms; low temperature localization. 1. Introduction ... Mn4+ appears in these compounds due to the La defi- ciency, leading ... microscopy (SEM) image in figure 1 shows the size and mor- phology of the ...
Valls, G.; Torrado, J.; Farro, I.; Bia, D.; Zócalo, Y.; Lluberas, S.; Craiem, D.; Armentano, Rl
2011-09-01
Ergometric exercise stress tests (EST) give important information about the cardiovascular (CV) response to increased demands. The expected EST-related changes in variables like blood pressure and heart rate are known, but those in the arterial biomechanics are controversial and incompletely characterized. In this context, this work aims were to characterize the regional and local arterial biomechanical behaviour in response to EST; to evaluate its temporal profile in the post-EST recovery phase; and to compare the biomechanical response of different to EST. Methods: In 16 non-trained healthy young subjects the carotid-femoral pulse wave velocity and the carotid, femoral and brachial arterial distensibility were non-invasively evaluated before (Rest) and after EST. Main results: The EST resulted in an early increase in the arterial stiffness, evidenced by both, regional and local parameters (pulse wave velocity increase and distensibility reduction). When analyzing conjunctly the different post-EST recovery stages there were quali-quantitative differences among the arterial local stiffness response to EST. The biomechanical changes could not be explained only by blood pressure variations.
International Nuclear Information System (INIS)
Valls, G; Torrado, J; Farro, I; Bia, D; Zocalo, Y; Lluberas, S; Armentano, RL; Craiem, D
2011-01-01
Ergometric exercise stress tests (EST) give important information about the cardiovascular (CV) response to increased demands. The expected EST-related changes in variables like blood pressure and heart rate are known, but those in the arterial biomechanics are controversial and incompletely characterized. In this context, this work aims were to characterize the regional and local arterial biomechanical behaviour in response to EST; to evaluate its temporal profile in the post-EST recovery phase; and to compare the biomechanical response of different to EST. Methods: In 16 non-trained healthy young subjects the carotid-femoral pulse wave velocity and the carotid, femoral and brachial arterial distensibility were non-invasively evaluated before (Rest) and after EST. Main results: The EST resulted in an early increase in the arterial stiffness, evidenced by both, regional and local parameters (pulse wave velocity increase and distensibility reduction). When analyzing conjunctly the different post-EST recovery stages there were quali-quantitative differences among the arterial local stiffness response to EST. The biomechanical changes could not be explained only by blood pressure variations.
Structural, electronic and elastic properties of REIr{sub 2} (RE=La and Ce) Laves phase compounds
Energy Technology Data Exchange (ETDEWEB)
Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Fatima, Bushra; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)
2016-05-23
REIr{sub 2} (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a{sub 0}), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of state at Fermi level N(E{sub F}) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.
Energy Technology Data Exchange (ETDEWEB)
Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Sanyal, Sankar P. [Department of Physics, Barkatullah university, Bhopal, 462026 (India)
2016-05-06
We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu{sub 2} (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu{sub 2} type) structure and found to be ductile in nature.
Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds
Yalameha, Shahram; Vaez, Aminollah
2018-04-01
In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0-1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson’s ratio (NPR). The results were compared with other experimental and computational data.
Elastic Properties of Hard Films Multi-Layer Protective Coatings by Light Scattering
National Research Council Canada - National Science Library
Sooryakumar, R
2000-01-01
... (silicon oxynitride and ZnSe) and free-standing membranes (SiN). These harmonics provide a direct means to investigate the longitudinal and transverse sound velocities and thereby to determine the C11 and C44 elastic constants...
Elasticity and physico-chemical properties during drinking water biofilm formation.
Abe, Yumiko; Polyakov, Pavel; Skali-Lami, Salaheddine; Francius, Grégory
2011-08-01
Atomic force microscope techniques and multi-staining fluorescence microscopy were employed to study the steps in drinking water biofilm formation. During the formation of a conditioning layer, surface hydrophobic forces increased and the range of characteristic hydrophobic forces diversified with time, becoming progressively complex in macromolecular composition, which in return triggered irreversible cellular adhesion. AFM visualization of 1 to 8 week drinking water biofilms showed a spatially discontinuous and heterogeneous distribution comprising an extensive network of filamentous fungi in which biofilm aggregates were embedded. The elastic modulus of 40-day-old biofilms ranged from 200 to 9000 kPa, and the biofilm deposits with a height >0.5 μm had an elastic modulus water biofilms were composed of a soft top layer and a basal layer with significantly higher elastic modulus values falling in the range of fungal elasticity.
International Nuclear Information System (INIS)
Magomedov, A.M.
1986-01-01
Rates of propagation of longitudinal and transverse acoustic waves in samples as well as density of Tl, Pb, Sn, Bi, Cd, Zn and their binary alloys with indium are determined. The results obtained are used for calculation of elasticity constants of these materials. It is stated that concentration dependences of elasticity constants for indium alloys have non-linear character; negative deflection from the additive line is observed
Free volume and elastic properties changes in Cu-Zr-Ti-Pd bulk glassy alloy on heating
International Nuclear Information System (INIS)
Louzguine-Luzgin, Dmitri V.; Yavari, Alain Reza; Fukuhara, Mikio; Ota, Katsumi; Xie, Guoqiang; Vaughan, Gavin; Inoue, Akihisa
2007-01-01
The variation of free volume and elastic properties of the Cu 55 Zr 30 Ti 10 Pd 5 glassy alloy on heating was studied. The structure changes on heating were studied by synchrotron X-ray diffraction, differential scanning and isothermal calorimetries. The studied glassy alloy shows a rather high Poisson's ratio exceeding 0.42 which is maintained after the structure relaxation and primary devitrification. Young's and Shear modules decrease upon primary devitrification while Bulk modulus exhibits a maximum after structural relaxation
Czech Academy of Sciences Publication Activity Database
Lokajíček, Tomáš; Lukáš, Petr; Nikitin, A. N.; Papushkin, I.V.; Sumin, V. V.; Vasin, R.N.
2010-01-01
Roč. 49, č. 4 (2010), s. 1374-1384 ISSN 0008-6223 R&D Projects: GA ČR GA205/08/0676 Institutional research plan: CEZ:AV0Z30130516; CEZ:AV0Z10480505 Keywords : extruded graphite * elastic properties * neutron diffraction * ultrasonic sounding * thermal-expansion * self-consistent * young moduls * porosity * stress * rocks Subject RIV: DB - Geology ; Mineralogy Impact factor: 4.893, year: 2010
International Nuclear Information System (INIS)
Welch, D.O.
1979-01-01
Elastic strains alter (usually, but not always, adversely) the critical temperatures, magnetic fields, and current densities of superconducting A15 compounds; non-hydrostatic strain states are particularly effective in this regard. This paper is a review of the experimental evidence, obtained by a variety of techniques, concerning the strain dependence of the critical properties of a number of A15 compounds and a discussion of theoretical models for describing such effects
Energy Technology Data Exchange (ETDEWEB)
Wang, Yuezhong, E-mail: wyzphysics@163.com [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Tianjin Jinhang Institute of Technical Physics, Tianjin 300192 (China); Lu, Tiecheng, E-mail: lutiecheng@scu.edu.cn [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); International Center for Material Physics, Chinese Academy of Sciences, Shenyang 110015 (China); Zhang, Rongshi [Tianjin Jinhang Institute of Technical Physics, Tianjin 300192 (China); Jiang, Shengli; Qi, Jianqi; Wang, Ying [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Chen, Qingyun [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); National Defense Key Discipline Laboratory of Nuclear Waste and Environmental Safety, Southwest University of Science and Technology, Mianyang 621010 (China); Miao, Naihua [Physique Theorique des Materiaux, Universite de Liege, Sart Tilman B-4000 (Belgium); He, Duanwei [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610064 (China)
2013-01-25
Highlights: Black-Right-Pointing-Pointer We reassess the chemical bonding character of {gamma}-AlON which shows strong ionicity. Black-Right-Pointing-Pointer {gamma}-AlON single-crystals exhibit highly elastic anisotropy. Black-Right-Pointing-Pointer The thermodynamic properties are investigated in a wider temperature/pressure range. Black-Right-Pointing-Pointer {gamma}-AlON is an O/N partially disordered structure. - Abstract: Spinel aluminium oxynitride ({gamma}-AlON), as a kind of transparent ceramic material expectable, is studied using the ab initio density functional method, in terms of electronic, elastic, thermodynamic properties and structure disorder. The results show that {gamma}-AlON exhibits strong ionicity, as quantitatively expressed by (Al{sub O}{sup 2.43+}){sub 15}(Al{sub T}{sup 2.41+}){sub 8}(O{sup 1.64-}){sub 27}(N{sup 2.27-}){sub 5} from our reassessment of the ionic character. We summarize and speculate that the considered oxynitride single-crystals exhibit highly elastic anisotropy. The interpretation of the thermodynamic properties of {gamma}-AlON according to quasi-harmonic Debye model confirm the available experiments and are extended to a wider temperature/pressure range. This material holds high elastic strength under extreme environments, where dB/dT absolute value is less than 0.03 GPa/K, independent of the pressure. Finally, we study the O/N structure disorder character of {gamma}-AlON solid solution by investigating nine possible crystal structures. It is found that {gamma}-AlON should be partially disordered, and in fact, the O/N ordering has a significant effect on the properties.
International Nuclear Information System (INIS)
Wang, Yuezhong; Lu, Tiecheng; Zhang, Rongshi; Jiang, Shengli; Qi, Jianqi; Wang, Ying; Chen, Qingyun; Miao, Naihua; He, Duanwei
2013-01-01
Highlights: ► We reassess the chemical bonding character of γ-AlON which shows strong ionicity. ► γ-AlON single-crystals exhibit highly elastic anisotropy. ► The thermodynamic properties are investigated in a wider temperature/pressure range. ► γ-AlON is an O/N partially disordered structure. - Abstract: Spinel aluminium oxynitride (γ-AlON), as a kind of transparent ceramic material expectable, is studied using the ab initio density functional method, in terms of electronic, elastic, thermodynamic properties and structure disorder. The results show that γ-AlON exhibits strong ionicity, as quantitatively expressed by (Al O 2.43+ ) 15 (Al T 2.41+ ) 8 (O 1.64- ) 27 (N 2.27- ) 5 from our reassessment of the ionic character. We summarize and speculate that the considered oxynitride single-crystals exhibit highly elastic anisotropy. The interpretation of the thermodynamic properties of γ-AlON according to quasi-harmonic Debye model confirm the available experiments and are extended to a wider temperature/pressure range. This material holds high elastic strength under extreme environments, where dB/dT absolute value is less than 0.03 GPa/K, independent of the pressure. Finally, we study the O/N structure disorder character of γ-AlON solid solution by investigating nine possible crystal structures. It is found that γ-AlON should be partially disordered, and in fact, the O/N ordering has a significant effect on the properties.
Effect of AlF3 on the Density and Elastic Properties of Zinc Tellurite Glass Systems
Sidek, Haji Abdul Aziz; Rosmawati, Shaharuddin; Halimah, Mohamed Kamari; Matori, Khamirul Amin; Talib, Zainal Abidin
2012-01-01
This paper presents the results of the physical and elastic properties of the ternary zinc oxyfluoro tellurite glass system. Systematic series of glasses (AlF3)x(ZnO)y(TeO2)z with x = 0–19, y = 0–20 and z = 80, 85, 90 mol% were synthesized by the conventional rapid melt quenching technique. The composition dependence of the physical, mainly density and molar volume, and elastic properties is discussed in term of the AlF3 modifiers addition that are expected to produce quite substantial changes in their physical properties. The absence of any crystalline peaks in the X-ray diffraction (XRD) patterns of the present glass samples indicates the amorphous nature. The addition of AlF3 lowered the values of the densities in ternary oxyfluorotellurite glass systems. The longitudinal and transverse ultrasonic waves propagated in each glass sample were measured using a MBS8020 ultrasonic data acquisition system. All the velocity data were taken at 5 MHz frequency and room temperature. The longitudinal modulus (L), shear modulus (G), Young’s modulus (E), bulk modulus (K) and Poisson’s ratio (σ) are obtained from both velocities data and their respective density. Experimental data shows the density and elastic moduli of each AlF3-ZnO-TeO2 series are found strongly depend upon the glass composition. The addition of AlF3 modifiers into the zinc tellurite causes substantial changes in their density, molar volume as well as their elastic properties.
Energy Technology Data Exchange (ETDEWEB)
Guechi, A., E-mail: ab_guechi@yahoo.fr [Institute of Optics and Precision Mechanics, Setif-1 University, 19000 Setif (Algeria); Laboratory of Optoelectronics and Components, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Merabet, A. [Institute of Optics and Precision Mechanics, Setif-1 University, 19000 Setif (Algeria); Laboratory of Physics and Mechanics of Metallic Materials, Setif-1 University, 19000 Setif (Algeria); Chegaar, M. [Laboratory of Optoelectronics and Components, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Guechi, N. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria)
2015-02-25
Highlights: • KAsSn is interesting in the materials community due to its complex structure and narrow gap. • Physical properties of KAsSn have not taken much attention in previous studies. • The KAsSn structure is shown to be mechanically stable. • KAsSn is predicted to be brittleness and characterized by a weak elastic anisotropy. • Its high absorption in the U.V. energy range shows its use in the optoelectronic devices. - Abstract: In this work, a first-principles study of ternary Zintl phase KAsSn compound using density-functional theory (DFT) method within the generalized gradient approximation developed by Wu–Cohen (GGA-Wc) has been performed. Based on the optimized structural parameter, the electronic structure, elastic and optical properties have been investigated. The calculated lattice constants agree reasonably with the previous results. The effect of high pressure on the structural parameters has been shown. The elastic constants were calculated and satisfy the stability conditions for hexagonal crystal. These indicate that this compound is stable in the studied pressure regime. The single crystal elastic constants (C{sub ij}) and related properties are calculated using the static finite strain technique, moreover the polycrystalline elastic moduli such as bulk modulus, shear modulus, micro-hardness parameter H{sub ν}, Young’s modulus and Poisson’s ratio were estimated using Voigt, Reuss and Hill’s (VRH) approximations. The elastic anisotropy of the KAsSn was also analyzed. On another hand the Debye temperature was obtained from the average sound velocity. Electronic properties have been studied throughout the calculation of band structure, density of states and charge densities. It is shown that this crystal belongs to the semiconductors with a pseudo gap of about 0.34 eV. Furthermore, in order to clarify the optical transitions of this compound, linear optical functions including the complex dielectric function, refractive index
Topographical variation of the elastic properties of articular cartilage in the canine knee.
Jurvelin, J S; Arokoski, J P; Hunziker, E B; Helminen, H J
2000-06-01
Equilibrium response of articular cartilage to indentation loading is controlled by the thickness (h) and elastic properties (shear modulus, mu, and Poisson's ratio, nu) of the tissue. In this study, we characterized topographical variation of Poisson's ratio of the articular cartilage in the canine knee joint (N=6). Poisson's ratio was measured using a microscopic technique. In this technique, the shape change of the cartilage disk was visualized while the cartilage was immersed in physiological solution and compressed in unconfined geometry. After a constant 5% axial strain, the lateral strain was measured during stress relaxation. At equilibrium, the lateral-to-axial strain ratio indicates the Poisson's ratio of the tissue. Indentation (equilibrium) data from our prior study (Arokoski et al., 1994. International Journal of Sports Medicine 15, 254-260) was re-analyzed using the Poisson's ratio results at the test site to derive values for shear and aggregate moduli. The lowest Poisson's ratio (0.070+/-0.016) located at the patellar surface of femur (FPI) and the highest (0.236+/-0.026) at the medial tibial plateau (TMI). The stiffest cartilage was found at the patellar groove of femur (micro=0.964+/-0.189MPa, H(a)=2.084+/-0. 409MPa) and the softest at the tibial plateaus (micro=0.385+/-0. 062MPa, H(a)=1.113+/-0.141MPa). Comparison of the mechanical results and the biochemical composition of the tissue (Jurvelin et al., 1988. Engineering in Medicine 17, 157-162) at the matched sites of the canine knee joint indicated a negative correlation between the Poisson's ratio and collagen-to-PG content ratio. This is in harmony with our previous findings which suggested that, in unconfined compression, the degree of lateral expansion in different tissue zones is related to collagen-to-PG ratio of the zone.
Effect of silver doping on the elastic properties of CdS nanoparticles
Dey, P. C.; Das, R.
2018-05-01
CdS and Ag doped CdS (CdS/Ag) nanoparticles have been prepared via chemical method from a Cadmium acetate precursor and Thiourea. The synthesized CdS and CdS/Ag nanoparticles have been characterized by the X-ray Diffraction and High Resolution Transmission Electron Microscope. Here, these nanoparticles have been synthesized at room temperature and all the characterization have also been done at room temperature only. The XRD results reveal that the products are crystalline with cubic zinc blende structure. HRTEM images show that the prepared nanoparticles are nearly spherical in shape. Williamson-Hall method and Size-Strain Plot (SSP) have been used to study the individual contribution of crystalline sizes and lattice strain on the peak broadening of the CdS and CdS/Ag nanoparticles. The different modified model of Williamson-Hall method such as, uniform deformation model, uniform stress deformation model and uniform energy density deformation model and SSP method have been used to calculate the different physical parameter such as lattice strain, stress and energy density for all diffraction peaks of the XRD, corresponding to the CdS and silver doped CdS (CdS/Ag). The obtained results reveal that the average particle size of the prepared CdS and CdS/Ag nanoparticles estimated from the HRTEM images, Williamson-Hall analysis and SSP method are highly correlated with each other. Further, all these result confirms that doping of Ag significantly affects the elastic properties of CdS.
DEFF Research Database (Denmark)
Langbein, Wolfgang Werner; Hvam, Jørn Märcher
2002-01-01
The directional dynamics of the resonant Rayleigh scattering from a semiconductor microcavity is investigated. When optically exciting the lower polariton branch, the strong dispersion results in a directional emission on a ring. The coherent emission ring shows a reduction of its angular width...... for increasing time after excitation, giving direct evidence for the time-energy uncertainty in the dynamics of the scattering by disorder. The ring width converges with time to a finite value, a direct measure of an intrinsic momentum broadening of the polariton states localized by multiple disorder scattering....
Xia, Z. M.; Wang, C. G.; Tan, H. F.
2018-04-01
A pseudo-beam model with modified internal bending moment is presented to predict elastic properties of graphene, including the Young's modulus and Poisson's ratio. In order to overcome a drawback in existing molecular structural mechanics models, which only account for pure bending (constant bending moment), the presented model accounts for linear bending moments deduced from the balance equations. Based on this pseudo-beam model, an analytical prediction is accomplished to predict the Young's modulus and Poisson's ratio of graphene based on the equation of the strain energies by using Castigliano second theorem. Then, the elastic properties of graphene are calculated compared with results available in literature, which verifies the feasibility of the pseudo-beam model. Finally, the pseudo-beam model is utilized to study the twisting wrinkling characteristics of annular graphene. Due to modifications of the internal bending moment, the wrinkling behaviors of graphene sheet are predicted accurately. The obtained results show that the pseudo-beam model has a good ability to predict the elastic properties of graphene accurately, especially the out-of-plane deformation behavior.
Introducing local property tax for fiscal decentralization and local authority autonomy
Dimopoulos, Thomas; Labropoulos, Tassos; Hadjimitsis, Diafantos G.
2015-06-01
Charles Tiebout (1956), in his work "A Pure Theory of Local Expenditures", provides a vision of the workings of the local public sector, acknowledging many similarities to the features of a competitive market, however omitting any references to local taxation. Contrary to other researchers' claim that the Tiebout model and the theory of fiscal decentralization are by no means synonymous, this paper aims to expand Tiebout's theory, by adding the local property tax in the context, introducing a fair, ad valorem property taxation system based on the automated assessment of the value of real estate properties within the boundaries of local authorities. Computer Assisted Mass Appraisal methodology integrated with Remote Sensing technology and GIS analysis is applied to local authorities' property registries and cadastral data, building a spatial relational database and providing data to be statistically processed through Multiple Regression Analysis modeling. The proposed scheme accomplishes economy of scale using CAMA procedures on one hand, but also succeeds in making local authorities self-sufficient through a decentralized, fair, locally calibrated property taxation model, providing rational income administration.
The effect of antiphase boundaries on the elastic properties of Ni–Mn–Ga austenite and premartensite
International Nuclear Information System (INIS)
Seiner, Hanuš; Sedlák, Petr; Bodnárová, Lucie; Landa, Michal; Drahokoupil, Jan; Kopecký, Vít; Kopeček, Jaromír; Heczko, Oleg
2013-01-01
The evolution of elastic properties with temperature and magnetic field was studied in two differently heat-treated single crystals of the Ni–Mn–Ga magnetic shape memory alloy using resonant ultrasound spectroscopy. Quenching and slow furnace cooling were used to obtain different densities of antiphase boundaries. We found that the crystals exhibited pronounced differences in the c′ elastic coefficient and related shear damping in high-temperature ferromagnetic phases (austenite and premartensite). The difference can be ascribed to the formation of fine magnetic domain patterns and pinning of the magnetic domain walls on antiphase boundaries in the material with a high density of antiphase boundaries due to quenching. The fine domain pattern arising from mutual interactions between antiphase boundaries and ferromagnetic domain walls effectively reduces the magnetocrystalline anisotropy and amplifies the contribution of magnetostriction to the elastic response of the material. As a result, the anomalous elastic softening prior to martensite transformation is significantly enhanced in the quenched sample. Thus, for any comparison of experimental data and theoretical calculations the microstructural changes induced by specific heat treatment must be taken into account. (paper)
Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.
2015-01-01
Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.
International Nuclear Information System (INIS)
Xiao Yong; Mace, Brian R.; Wen Jihong; Wen Xisen
2011-01-01
A uniform string with periodically attached spring-mass resonators represents a simple locally resonant continuous elastic system whose band gap mechanisms are basic to more general and complicated problems. In this Letter, analytical models with explicit formulations are provided to understand the band gap mechanisms of such a system. Some interesting phenomena are demonstrated and discussed, such as asymmetric/symmetric attenuation behavior within a resonance gap, and the realization of a super-wide gap due to exact coupling between Bragg and resonance gaps. In addition, some approximate formulas for the evaluation of low frequency resonance gaps are derived using an approach different from existing investigations. - Research highlights: → We examine band gaps in a special one-dimensional locally resonant system. → Bragg and resonance gaps co-exist. → Explicit formulas for locating band edges are derived. → Exact physical models are used to clarify the band gap formation mechanisms. → Coupling between Bragg and resonance gaps leads to a super-wide gap.
Energy Technology Data Exchange (ETDEWEB)
Delcroix, J. L. [Ecole Normale Superieure (France); Salmon, J. [Commissariat a l' energie atomique et aux energies alternatives - CEA (France)
1959-07-01
The authors point out some properties (an important one is a variational property) of the Boltzmann elastic collision operator, valid in a more general framework than that of the Lorentz gas. Reprint of a paper published in 'Le journal de physique et le radium', tome 20, Jun 1959, p. 594-596 [French] Les auteurs mettent en evidence quelques proprietes (dont notamment une propriete variationnelle) de l'operateur de collision elastique de Boltzmann valables dans un cadre plus general que celui du gaz de Lorentz. Reproduction d'un article publie dans 'Le journal de physique et le radium', tome 20, Jun 1959, p. 594-596.
International Nuclear Information System (INIS)
Stelzer, J.; Trebin, H.R.; Longa, L.
1994-08-01
We report NVT and NPT molecular dynamics simulations of a Gay-Berne nematic liquid crystal using generalization of recently proposed algorithm by Toxvaerd [Phys. Rev. E47, 343, 1993]. On the basis of these simulations the Oseen-Zoher-Frank elastic constants K 11 , K 22 and K 33 as well as the surface constants K 13 and K 24 have been calculated within the framework of the direct correlation function approach of Lipkin et al. [J. Chem. Phys. 82, 472 (1985)]. The angular coefficients of the direct pair correlation function, which enter the final formulas, have been determined from the computer simulation data for the pair correlation function of the nematic by combining the Ornstein-Zernike relation and the Wienier-Hopf factorization scheme. The unoriented nematic approximation has been assumed when constructing the reference, isotropic state of Lipkin et al. By an extensive study of the model over a wide range of temperatures, densities and pressures a very detailed information has been provided about elastic behaviour of the Gay-Berne nematic. Interestingly, it is found that the results for the surface elastic constants are qualitatively different than those obtained with the help of analytical approximations for the isotropic, direct pair correlation function. For example, the values of the surface elastic constants are negative and an order of magnitude smaller than the bulk elasticity. (author). 30 refs, 9 figs
Energy Technology Data Exchange (ETDEWEB)
Li, Ji-Hong [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Longdong Univ., Qingyang (China). College of Physics and Electronic Engineering; Zhu, Xu-Hui [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education; Ji, Guang-Fu [Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory of Shock Wave and Detonation Physics
2015-07-01
Based on the first-principles density functional theory calculations combined with the quasi-harmonic Debye model, the pressure dependencies of the structural, elastic, electronic and thermal properties of Li{sub 2}AgSb were systematically investigated. The calculated lattice parameters and unit cell volume of Li{sub 2}AgSb at the ground state were in good agreement with the available experimental data. The obtained elastic constants, the bulk modulus and the shear modulus revealed that Li{sub 2}AgSb is mechanically stable and behaves in a ductile manner under the applied pressure. The elasticity-relevant properties, the Young's modulus and the Poisson's ratio showed that pressure can enhance the stiffness of Li{sub 2}AgSb and that Li{sub 2}AgSb is mechanically stable up to 20 GPa. The characteristics of the band structure and the partial density of states of Li{sub 2}AgSb were analysed, showing that Li{sub 2}AgSb is a semiconductor with a direct band gap of 217 meV at 0 GPa and that the increasing pressure can make the band structure of Li{sub 2}AgSb become an indirect one. Studies have shown that, unlike temperature, pressure has little effect on the heat capacity and the thermal expansion coefficient of Li{sub 2}AgSb.
Size-dependent elastic moduli and vibrational properties of fivefold twinned copper nanowires
Zheng, Y. G.; Zhao, Y. T.; Ye, H. F.; Zhang, H. W.
2014-08-01
Based on atomistic simulations, the elastic moduli and vibration behaviors of fivefold twinned copper nanowires are investigated in this paper. Simulation results show that the elastic (i.e., Young’s and shear) moduli exhibit size dependence due to the surface effect. The effective Young’s modulus is found to decrease slightly whereas the effective shear modulus increases slightly with the increase in the wire radius. Both moduli tend to approach certain values at a larger radius and can be suitably described by core-shell composite structure models. Furthermore, we show by comparing simulation results and continuum predictions that, provided the effective Young’s and shear moduli are used, classic elastic theory can be applied to describe the small-amplitude vibration of fivefold twinned copper nanowires. Moreover, for the transverse vibration, the Timoshenko beam model is more suitable because shear deformation becomes apparent.
Size-dependent elastic moduli and vibrational properties of fivefold twinned copper nanowires
International Nuclear Information System (INIS)
Zheng, Y G; Zhao, Y T; Ye, H F; Zhang, H W
2014-01-01
Based on atomistic simulations, the elastic moduli and vibration behaviors of fivefold twinned copper nanowires are investigated in this paper. Simulation results show that the elastic (i.e., Young’s and shear) moduli exhibit size dependence due to the surface effect. The effective Young’s modulus is found to decrease slightly whereas the effective shear modulus increases slightly with the increase in the wire radius. Both moduli tend to approach certain values at a larger radius and can be suitably described by core-shell composite structure models. Furthermore, we show by comparing simulation results and continuum predictions that, provided the effective Young’s and shear moduli are used, classic elastic theory can be applied to describe the small-amplitude vibration of fivefold twinned copper nanowires. Moreover, for the transverse vibration, the Timoshenko beam model is more suitable because shear deformation becomes apparent. (paper)
International Nuclear Information System (INIS)
Kardashev, B.K.; Nikanorov, S.P.; Kravchenko, V.S.; Malinov, V.I.; Punin, V.T.
2007-01-01
The influence of vibrational deformation amplitude on the dynamic elasticity modulus and internal friction of high-pressure polyethylene samples with different histories is studied. Acoustic measurements are made by a resonance method using the longitudinal vibrations of a composite piezoelectric vibrator at a frequency of ∼ 100 kHz. It is found that the microplasticity remains almost unaffected upon irradiation and aging, while the elasticity modulus and breaking elongation per unit length considerably depend on the history and are clearly correlated with each other. The observed effects are explained by the fact that atom-atom interaction and defects inside polymer macromolecules substantially influence the elastic modulus and breaking strength, while the inelastic microplastic strain is most likely associated with molecule-molecule interaction, which is insignificantly affected by irradiation [ru
Han, Fei; Azdoud, Yan; Lubineau, Gilles
2014-01-01
A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned
Trindade, Flávia Zardo; Valandro, Luiz Felipe; de Jager, Niek; Bottino, Marco Antônio; Kleverlaan, Cornelis Johannes
2016-10-03
To determine the elastic properties of five ceramic systems with different compositions (lithium disilicate vs. feldspathic ceramics) and processing methods and compare the stress distribution in premolars in the interface with inlays made with these systems loaded with the maximum normal bite force (665 N) using 3D finite element analysis (FEA). The elastic properties of five ceramic restoration materials (IPS e.max Press, IPS e.max CAD, Vita PM9, Vita Mark II, Vita VM7) were obtained using the ultrasonic pulse-echo method. Three-dimensional FEA simplified models of maxillary premolars restored with these ceramic materials were created. The models were loaded with a load at the two nodes on the occlusal surface in the middle of the tooth, 2 mm from the outside of the tooth, simulating a loading ball with a radius of 6 mm. The means values of density (g/cm³), Young's modulus (GPa), and Poison's ratio was 2.6 ± 0.3, 82.3 ± 18.3, and 0.22 ± 0.01 for IPS e.max Press; 2.3 ± 0.1, 83.5 ± 15.0, and 0.21 ± 0.01 for IPS e.max CAD; 2.5 ± 0.1, 44.4 ± 11.5, and 0.26 ± 0.08 for PM9; 2.4 ± 0.1, 70.6 ± 4.9, and 0.22 ± 0.01 for Vitamark II; 2.4 ± 0.1, 63.3 ± 3.9, and 0.23 ± 0.01 for VM7, respectively. The 3D FEA showed the tensile stress at the interface between the tooth and the inlay was dependent on the elastic properties of the materials, since the Vita PM9 and IPS e.max CAD ceramics presented the lowest and the highest stress concentration in the interface, respectively. The elastic properties of ceramic materials were influenced by composition and processing methods, and these differences influenced the stress concentration at the bonding interface between tooth and restoration. The lower the elastic modulus of inlays, the lower is the stress concentration at the bonding interfaces. © 2016 by the American College of Prosthodontists.
Comparison of waveguide properties of curved versus straight planar elastic layers
DEFF Research Database (Denmark)
Zadeh, Maziyar Nesari; Sorokin, Sergey
2013-01-01
Dispersion equations are solved for the in-plane and anti-plane wave propagation in planar elastic layer with constant curvature. The classical Lamé formulation of displacements via elastic potentials is applied and appropriate simplifications are employed. The dispersion diagrams in each case...... are compared with their counterparts for a straight layer, e.g., the classical Rayleigh–Lamb solution. The curvature-induced symmetry-breaking effects are investigated for layers with symmetric boundary conditions. The role of curvature is also investigated in the cases, when the boundary conditions...
Soloviev, A. N.; Giang, N. D. T.; Chang, S.-H.
This paper describes the application of complex artificial neural networks (CANN) in the inverse identification problem of the elastic and dissipative properties of solids. Additional information for the inverse problem serves the components of the displacement vector measured on the body boundary, which performs harmonic oscillations at the first resonant frequency. The process of displacement measurement in this paper is simulated using calculation of finite element (FE) software ANSYS. In the shown numerical example, we focus on the accurate identification of elastic modulus and quality of material depending on the number of measurement points and their locations as well as on the architecture of neural network and time of the training process, which is conducted by using algorithms RProp, QuickProp.
Theory-Guided Materials Design of Multi-Phase Ti-Nb Alloys with Bone-Matching Elastic Properties
Directory of Open Access Journals (Sweden)
Jörg Neugebauer
2012-10-01
Full Text Available We present a scale-bridging approach for modeling the integral elasticresponse of polycrystalline composite that is based on a multi-disciplinary combination of(i parameter-free first-principles calculations of thermodynamic phase stability andsingle-crystal elastic stiffness; and (ii homogenization schemes developed forpolycrystalline aggregates and composites. The modeling is used as a theory-guidedbottom-up materials design strategy and applied to Ti-Nb alloys as promising candidatesfor biomedical implant applications. The theoretical results (i show an excellent agreementwith experimental data and (ii reveal a decisive influence of the multi-phase character ofthe polycrystalline composites on their integral elastic properties. The study shows thatthe results based on the density functional theory calculations at the atomistic level canbe directly used for predictions at the macroscopic scale, effectively scale-jumping severalorders of magnitude without using any empirical parameters.
Li, Yanling; Zeng, Zhi; Lin, Haiqing
2010-06-01
The structural, elastic, electronic and dynamical properties of ReB and OsB are investigated by first-principles calculations based on density functional theory. It turns out that ReB and OsB are metallic ultra-incompressible solids with small elastic anisotropy and high hardness. The change of c/ a ratio in OsB indicates that there is a structural phase transition at about 31 GPa. Phonon spectra calculations show that both OsB and ReB are stable dynamically and there are abnormal phonon dispersions along special directions in Brillouin zone. OsB and ReB do not show superconductivity due to very weak electron-phonon interactions in them.
Energy Technology Data Exchange (ETDEWEB)
Hunold, Oliver
2017-08-01
relationship of icosahedral B-rich solids as weil as comprise important aspects for applications, such as the influence of impurity incorporations on the elastic properties, the formation of competing phases during synthesis, and the effect of atmosphere exposure on the interaction with a workpiece.
Energy Technology Data Exchange (ETDEWEB)
Laopaiboon, R.; Laopaiboon, J.; Pencharee, S. [Glass Technology Excellent Center (GTEC), Department of Physics, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, 34190 (Thailand); Nontachat, S. [Department of Radiotherapy, Ubon Ratchathani Cancer Centre, Ubon Ratchathani, 34190 (Thailand); Bootjomchai, C., E-mail: cherdsak_per@hotmail.co.th [Glass Technology Excellent Center (GTEC), Department of Physics, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, 34190 (Thailand)
2016-05-05
Soda lime glass doped with cerium oxide was prepared using a conventional melt quenching technique. The density and molar volume of the glass samples were measured. Ultrasonic wave velocities of the glass samples were carried out using a pulse echo technique. The density and ultrasonic velocities were used for determining elastic moduli of the glass samples, both before and after irradiation with gamma rays at 1 kGy. The results revealed that the influence of gamma irradiation caused the matrix structure of the glass samples to be damaged by creating displacements, electronic defects and/or breaks in the network bonds, leading to the formation of non-bridging oxygens (NBOs). Elastic properties were investigated under the influence of gamma irradiation. The results also revealed that the structures of the glass samples were distorted by irradiation. Damage by irradiation created the NBOs and/or the transformation of main glass network structures from Q{sub 4} to Q{sub 3}. Evidence of these results was acquired from FTIR spectra. The results of FTIR supported the results and were obtained from ultrasonic velocities. In addition, the elastic properties obtained from experiments were compared with theoretical values calculated from the Makishima and Mackenzie model (M–M model). - Highlights: • Results show good agreement between experimental and theoretical of elastic moduli. • Influence of irradiation created a distorted network structure. • Transformation of network structure from Ref. Q{sub 4} to Q{sub 3} after irradiation. • FTIR result is good evidence of the result is obtained from ultrasonic technique.
International Nuclear Information System (INIS)
Du, Y.L.; Sun, Z.M.; Hashimoto, H.; Barsoum, M.W.
2009-01-01
We have performed theoretical studies on the elastic and thermodynamic properties of the solid solution: Ti 2 AlC 0.5 N 0.5 . The lattice parameters, elastic constants, bulk, shear, Young's moduli, Poisson's ratio and Debye temperature were calculated and compared with those of the end members, Ti 2 AlC and Ti 2 AlN. The temperature dependence of the bulk moduli, thermal expansion coefficient and specific heats of Ti 2 AlC 0.5 N 0.5 were obtained from the quasi-harmonic Debye model. The calculated elastic and thermodynamic properties were compared with experimental data.
Physical properties of the Schur complement of local covariance matrices
International Nuclear Information System (INIS)
Haruna, L F; Oliveira, M C de
2007-01-01
General properties of global covariance matrices representing bipartite Gaussian states can be decomposed into properties of local covariance matrices and their Schur complements. We demonstrate that given a bipartite Gaussian state ρ 12 described by a 4 x 4 covariance matrix V, the Schur complement of a local covariance submatrix V 1 of it can be interpreted as a new covariance matrix representing a Gaussian operator of party 1 conditioned to local parity measurements on party 2. The connection with a partial parity measurement over a bipartite quantum state and the determination of the reduced Wigner function is given and an operational process of parity measurement is developed. Generalization of this procedure to an n-partite Gaussian state is given, and it is demonstrated that the n - 1 system state conditioned to a partial parity projection is given by a covariance matrix such that its 2 x 2 block elements are Schur complements of special local matrices
A numerical approximation to the elastic properties of sphere-reinforced composites
Segurado, J.; Llorca, J.
2002-10-01
Three-dimensional cubic unit cells containing 30 non-overlapping identical spheres randomly distributed were generated using a new, modified random sequential adsortion algorithm suitable for particle volume fractions of up to 50%. The elastic constants of the ensemble of spheres embedded in a continuous and isotropic elastic matrix were computed through the finite element analysis of the three-dimensional periodic unit cells, whose size was chosen as a compromise between the minimum size required to obtain accurate results in the statistical sense and the maximum one imposed by the computational cost. Three types of materials were studied: rigid spheres and spherical voids in an elastic matrix and a typical composite made up of glass spheres in an epoxy resin. The moduli obtained for different unit cells showed very little scatter, and the average values obtained from the analysis of four unit cells could be considered very close to the "exact" solution to the problem, in agreement with the results of Drugan and Willis (J. Mech. Phys. Solids 44 (1996) 497) referring to the size of the representative volume element for elastic composites. They were used to assess the accuracy of three classical analytical models: the Mori-Tanaka mean-field analysis, the generalized self-consistent method, and Torquato's third-order approximation.
Czech Academy of Sciences Publication Activity Database
Pšenčík, Ivan; Martins, J. L.
2001-01-01
Roč. 45, č. 2 (2001), s. 176-199 ISSN 0039-3169. [ICTCA'99. Trieste, 10.05.1999-14.05.1999] Institutional research plan: CEZ:AV0Z3012916 Keywords : elastic media * anisotropy * seismic reflection Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 0.680, year: 2001
Elastic and optical properties of Ge x Se 2 Sb 1
Indian Academy of Sciences (India)
... E g ) were investigated with high accuracy. The optically determined bulk modulus of these glasses was in good agreement with that elastically investigated. The obtained results were discussed in terms of the changes in the glass density, electronegativity and electronic polarizability with the variation in antimony content.
Czech Academy of Sciences Publication Activity Database
Betekhtin, V. I.; Kolobov, Yu. R.; Golosova, O. A.; Dvořák, Jiří; Sklenička, Václav; Kardashev, B. K.; Kadomtsev, A. G.; Narykova, M. V.; Ivanov, M. B.
2016-01-01
Roč. 45, 1-2 (2016), s. 42-51 ISSN 1606-5131 Institutional support: RVO:68081723 Keywords : Creep * Elastic moduli * Plastic flow * Beta-type titanium alloys * Biomedical applications Subject RIV: JG - Metallurgy Impact factor: 2.500, year: 2016
A nonlinear theory for elastic plates with application to characterizing paper properties
M. W. Johnson; Thomas J. Urbanik
1984-03-01
A theory of thin plates which is physically as well as kinematically nonlinear is, developed and used to characterize elastic material behavior for arbitrary stretching and bending deformations. It is developed from a few clearly defined assumptions and uses a unique treatment of strain energy. An effective strain concept is introduced to simplify the theory to a...
Energy Technology Data Exchange (ETDEWEB)
Liu, Qi-Jun, E-mail: qijunliu@home.swjtu.edu.cn [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031 (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031 (China); Qin, Han; Jiao, Zhen; Liu, Fu-Sheng [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031 (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031 (China); Liu, Zheng-Tang [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072 (China)
2016-09-01
First-principles calculations of the structural, elastic, mechanical and electronic properties of ilmenite-type ZnSnO{sub 3} under pressure have been investigated in the present paper. Our calculated lattice constants at zero pressure are in agreement with the published theoretical and experimental data. The elastic constants at zero and high pressure have been obtained, which are used to discuss the mechanical stability of ilmenite-type ZnSnO{sub 3}. The mechanical properties such as bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio under pressure have been studied. Electronic properties show that ilmenite-type ZnSnO{sub 3} is shown to be a direct bandgap of 1.063 (GGA-PW91)/3.977 (PBE0) eV. The bandgap increases with the increasing pressure. Moreover, the partial density of states has been analyzed to explain the increased bandgap. - Highlights: • Physical properties of ilmenite-type ZnSnO{sub 3} under pressure have been investigated. • Ilmenite-type ZnSnO{sub 3} behaves in a ductile manner. • Ilmenite-type ZnSnO{sub 3} is a direct bandgap compound with 3.977 eV. • Bandgap of Ilmenite-type ZnSnO{sub 3} increases with the increasing pressure.
The Mott localization and magnetic properties in condensed fermions systems
International Nuclear Information System (INIS)
Wojcik, W.
1995-01-01
In the present thesis the Mott localization and magnetic properties in condensed fermions system are considered. The Hubbard model has been used to strongly correlated electron systems and the Skyrme potential to a dense neutron matter with small concentration of protons. A variational approach to the metal-insulator transition is proposed which combines the Mott and Gutzwiller-Brinkman-Rice aspects of the localization. Magnetic properties of strongly correlated electrons are analyzed within the modified spin-rotation-invariant approach in the slow-boson representation. The theoretical prediction for considered systems are presented. 112 refs, 39 figs
Elastic, dynamical, and electronic properties of LiHg and Li3Hg: First-principles study
Wang, Yan; Hao, Chun-Mei; Huang, Hong-Mei; Li, Yan-Ling
2018-04-01
The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2 g mode in Li3Hg is 326.8 cm-1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds.
First-principles study on the elastic properties of B′ and Q phase in Al-Mg-Si (-Cu) alloys
International Nuclear Information System (INIS)
Pan, Rong-Kai; Ma Li; Bian Nan; Wang Minghui; Li Pengbo; Tang Biyu; Peng Liming; Ding Wenjiang
2013-01-01
First-principles calculations within the density functional theory have been carried out to study the structural, elastic and electronic properties of B′ and Q phases in Al-Mg-Si (-Cu) alloys. The obtained lattice constant a is reduced while c is increased with the addition of Cu into B′ phase Al 3 Mg 9 Si 7 . The lower formation enthalpy of Q phase Al 3 Cu 2 Mg 9 Si 7 shows that the structural stability is improved after the addition of Cu into the B′ phase. The calculated elastic constants C ij with the exception of C 13 for Q phase are larger than for B′ phase. In addition, the derived bulk, shear, Young's modulus and Debye temperature except Poisson's ratio are also significantly increased with Cu addition, indicating that Q phase has a favorable improvement of hardness. The elastic anisotropies of the two phases are discussed in detail using several criteria, showing that the anisotropy degree of B′ phase is larger than of Q phase. The electronic structures show that the two phases possess a mixed bonding character of covalent and ionic, and Cu-Si bonding is beneficial in stabilizing the Q phase due to the hybridization of Cu 3d and Si 3p orbits.
Erum, Nazia; Azhar Iqbal, Muhammad
2017-12-01
The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.
Structural and elastic properties of defect chalcopyrite HgGa{sub 2}S{sub 4} under high pressure
Energy Technology Data Exchange (ETDEWEB)
Gomis, O., E-mail: osgohi@fis.upv.es [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 València (Spain); Departamento de Química Física I, Universidad Complutense de Madrid, MALTA Consolider Team, Avenida Complutense s/n, 28040 Madrid (Spain); Vilaplana, R.; Luna, R. [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Sans, J.A.; Manjón, F.J. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Errandonea, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 València (Spain); and others
2014-01-15
Highlights: • Single crystals of HgGa{sub 2}S{sub 4} with defect-chalcopyrite (DC) structure were synthesized. • High-pressure X-ray diffraction in DC-HgGa{sub 2}S{sub 4} was performed. • Equation of state of DC-HgGa{sub 2}S{sub 4} determined (bulk modulus of 48.4 GPa). • Calculated elastic constants of DC-HgGa{sub 2}S{sub 4} reported at different pressures. • DC-HgGa{sub 2}S{sub 4} becomes mechanically unstable above 13.8 GPa. -- Abstract: In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa{sub 2}S{sub 4}) at high pressures. This compound belongs to the family of AB{sub 2}X{sub 4} ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa{sub 2}S{sub 4} have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pressure dependence of the theoretical cation–anion and vacancy-anion distances and compressibilities in HgGa{sub 2}S{sub 4} are reported and discussed in comparison to other related ordered-vacancy compounds. Finally, the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa{sub 2}S{sub 4} has been studied. Our calculations indicate that the low-pressure phase of HgGa{sub 2}S{sub 4} becomes mechanically unstable above 13.8 GPa.
Sun, Dongqiang; Wang, Yongxin; Zhang, Xinyi; Zhang, Minyu; Niu, Yanfei
2016-12-01
First-principles calculations based on density functional theory was used to investigate the structural, thermodynamic and elastic properties of precipitations, θ″, θ‧ and θ, in Al-Cu alloys. The values of lattice constants accord with experimental results well. The structural stability of θ is the best, followed by θ‧ and θ″. In addition, due to the highest bulk modulus, shear modulus and Young's modulus, θ possesses the best reinforcement effect in precipitation hardening process considered only from mechanical properties of perfect crystal. According to the values of B/G, Poisson's ratio and C11-C12, θ‧ has the worst ductility, while θ″ has the best ductility, the ductility of θ is in the middle. The ideal tensile strength of θ″, θ‧ and θ calculated along [100] and [001] directions are 20.87 GPa, 23.11 GPa and 24.70 GPa respectively. The analysis of electronic structure suggests that three precipitations all exhibit metallic character, and number of bonding electrons and bonding strength are the nature of different thermodynamic and elastic properties for θ″, θ‧ and θ.
Abidine, Y.; Laurent, V. M.; Michel, R.; Duperray, A.; Verdier, C.
2015-10-01
The rheological properties of bladder cancer cells of different invasivities have been investigated using a microrheological technique well adapted in the range [1-300Hz] of interest to understand local changes in the cytoskeleton microstructure, in particular actin fibres. Drugs disrupting actin and acto-myosin functions were used to study the resistance of such cancer cells. Results on a variety of cell lines were fitted with a model revealing the importance of two parameters, the elastic shear plateau modulus G N 0 as well as the glassy transition frequency f T. These parameters are good markers for invasiveness, with the notable exception of the cell periphery, which is stiffer for less invasive cells, and could be of importance in cancer metastasis.
A first principle study of the pressure dependent elastic properties of monazite LaPO{sub 4}
Energy Technology Data Exchange (ETDEWEB)
Ali, Kawsar, E-mail: ali.ksr71@gmail.com; Arya, A.; Ghosh, P. S.; Dey, G. K. [Material Science Division, Bhabha Atomic Research centre, Mumbai 400085 (India)
2016-05-06
DFT based ab-initio simulations have been performed to study the effect of pressure on the elastic properties of monazite LaPO{sub 4} which is a promising host material for immobilization of high level nuclear waste. The phase is found to be stable up to 30 GPa. The calculated polycrystalline bulk, shear and Young moduli show an increasing trend as a function of pressure. The ductility and anisotropy in shear modulus of the material have been found to increase with pressure; whilethe bulk modulus anisotropy decreases with pressure.
International Nuclear Information System (INIS)
Popov, N.N.; Panchenko, A.M.; Sevryugina, I.V.; Novikov, S.A.
2002-01-01
The data are obtained for the influence of preliminary plastic deformation of titanium nickelide in an austenitic state on the character of its elastic properties variation during various type phase transitions. It is shown that the defect structure evolution occurring as a result of shock wave loading has a combined ambiguous effect on microstructural mechanisms being the basis for martensitic phase transformations. Shock wave loading is stated to stimulate the dislocation-displacement mechanism of R-phase formation and to increase the stability of R-phase to R→B19'-transition [ru
International Nuclear Information System (INIS)
Yao Qiang; Zhu Yuhong; Wang Yan
2011-01-01
Ultrasoft pseudopotential within a generalized gradient approximation was employed to study the structural stability, electronic structure, and elastic properties of ternary Co 3 (Ga,W) precipitate. The Young's and shear moduli of the polycrystals containing the Co 3 (Ga,W) precipitate were calculated using the Voigt-Reuss-Hill averaging scheme. Results show that the stable ternary Co 3 (Ga,W) compound has the L1 2 structure, and is ductile in nature. The structural stability of the Co 3 (Ga,W) compound is discussed together with the calculated electronic structure.
Elastic properties of distorted triangular lattice KNiCl3-family compounds
International Nuclear Information System (INIS)
Nishiwaki, Yoichi; Hasegawa, Takumi; Machida, Kenichi; Takeuchi, Yoshio
2006-01-01
In order to discuss the condensation of the K 4 -mode in KNiCl 3 -family compounds, the temperature dependences of the elastic compliances of KNiCl 3 , RbMnBr 3 , RbFeBr 3 , and RbCoBr 3 were measured. In each compound, the temperature dependence of the elastic compliances s 33 showed a sharp discontinuity at the point of structural phase transition from a prototype P6 3 /mmc structure. The structural phase transitions of the KNiCl 3 -family compounds are induced by the condensation of the K 4 -mode at the Brilluoin zone boundary in the P6 3 /mmc structure. When the K 4 -mode is regarded as an order parameter η, the Landau free energy includes coupling term η 2 T 3 , where T 3 is an external stress. The experimental results were interpreted satisfactorily on the basis of a phenomenological Landau theory. (author)
Temperature-dependent thermo-elastic properties of s-, p- and d-block liquid metals
International Nuclear Information System (INIS)
Singh, R.N.; Arafin, S.; George, A.K.
2007-01-01
Thermodynamic relations involving experimentally known physical quantities are used to determine the ratio of specific heats, γ, for s-block (Na, K, Rb, Cs, Mg), d-block (Fe, Co, Ni, Cu, Ag, Au, Zn, Cd, Hg,) and p-block (Al, Ga, In, Tl, Sn, Pb, Sb, Bi, Se, Te) liquid metals. γ is further utilized to determine reliable values for the isothermal compressibility (κ T ) and the specific heat at constant volume (C V ) for these liquid metals near and above the melting temperatures. These data are of considerable significance for various thermo-physical analysis of liquid metals. We have also evaluated the Grueneisen function and its temperature dependence to establish the correlation between the thermal expansion and the elastic response to thermally induced stress. The values of acoustic impedance for liquid metals are evaluated and its physical significance is discussed for the transmission of elastic waves across metallic interfaces
Are the dynamics of silicate glasses and glass-forming liquids embedded in their elastic properties?
DEFF Research Database (Denmark)
Smedskjær, Morten Mattrup; Mauro, John C.
According to the elastic theory of the glass transition, the dynamics of glasses and glass-forming liquids are controlled by the evolution of shear modulus. In particular, the elastic shoving model expresses dynamics in terms of an activation energy required to shove aside the surrounding atoms......, which is determined by the shear modulus. First, we here present an in situ high-temperature Brillouin spectroscopy test of the shoving model near the glass transition of eight aluminosilicate glass-forming systems. We find that the measured viscosity data agree qualitatively with the measured...... temperature dependence of shear moduli, as predicted by the shoving model. However, the model systematically underpredicts the values of fragility. Second, we also present a thorough test of the shoving model for predicting the low temperature dynamics of an aluminosilicate glass system. This is done...
Local and dynamic properties of light interacting with subwavelength holes
Prangsma, Jord
2009-01-01
The discovery of the extraordinary transmission phenomena has initiated an intense study of the interaction of light with subwavelength holes. In this thesis the dynamic and local properties of light interacting with subwavelength holes are investigated. First of all the role of hole shape on the
Nanomechanical quantification of elastic, plastic, and fracture properties of LiCoO{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Qu, Meng; Woodford, William H.; Maloney, John M.; Carter, W. Craig; Chiang, Yet-Ming; Van Vliet, Krystyn J. [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA (United States)
2012-08-15
Young's elastic modulus, hardness, and fracture toughness (K{sub Ic}) of individual grains are reported for polycrystalline LiCoO{sub 2}, a metal oxide cathode used in lithium-ion batteries, as measured via instrumented nanoindentation (indentations within circled locations; dashed line indicates grain boundary). The wide range of K{sub Ic} does not correlate strongly with grain orientation. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Czech Academy of Sciences Publication Activity Database
Hemzalová, P.; Friák, Martin; Šob, Mojmír; Ma, D.; Udyansky, A.; Raabe, D.; Neugebauer, J.
2013-01-01
Roč. 88, č. 17 (2013), Art. no. 174103 ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP108/12/0311; GA ČR GD106/09/H035; GA AV ČR IAA100100920 Institutional support: RVO:68081723 Keywords : nitrides * ab initio * thermodynamics * elasticity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013
Langevin-elasticity-theory-based description of the tensile properties of double network rubbers
Czech Academy of Sciences Publication Activity Database
Meissner, Bohumil; Matějka, Libor
2003-01-01
Roč. 44, č. 16 (2003), s. 4611-4617 ISSN 0032-3861 R&D Projects: GA ČR GA104/00/1311; GA AV ČR IAA4050008 Institutional research plan: CEZ:AV0Z4050913 Keywords : theory of rubber elasticity * double network rubbers * experimental testing Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.340, year: 2003
Khandaker, Md Shahriar K; Dudek, Daniel M; Beers, Eric P; Dillard, David A; Bevan, David R
2016-08-01
The mechanisms responsible for the properties of disordered elastomeric proteins are not well known. To better understand the relationship between elastomeric behavior and amino acid sequence, we investigated resilin, a disordered rubber-like protein, found in specialized regions of the cuticle of insects. Resilin of Drosophila melanogaster contains Gly-rich repetitive motifs comprised of the amino acids, PSSSYGAPGGGNGGR, which confer elastic properties to resilin. The repetitive motifs of insect resilin can be divided into smaller partially conserved building blocks: PSS, SYGAP, GGGN and GGR. Using molecular dynamics (MD) simulations, we studied the relative roles of SYGAP, and its less common variants SYSAP and TYGAP, on the elastomeric properties of resilin. Results showed that SYGAP adopts a bent structure that is one-half to one-third the end-to-end length of the other motifs having an equal number of amino acids but containing SYSAP or TYGAP substituted for SYGAP. The bent structure of SYGAP forms due to conformational freedom of glycine, and hydrogen bonding within the motif apparently plays a role in maintaining this conformation. These structural features of SYGAP result in higher extensibility compared to other motifs, which may contribute to elastic properties at the macroscopic level. Overall, the results are consistent with a role for the SYGAP building block in the elastomeric properties of these disordered proteins. What we learned from simulating the repetitive motifs of resilin may be applicable to the biology and mechanics of other elastomeric biomaterials, and may provide us the deeper understanding of their unique properties. Copyright © 2016 Elsevier Ltd. All rights reserved.
Tire-Pavement Friction Characteristics with Elastic Properties of Asphalt Pavements
Directory of Open Access Journals (Sweden)
Miao Yu
2017-11-01
Full Text Available The skid-resisting performance of pavement is a critical factor in traffic safety. Recent studies primarily analyze this behavior by examining the macro or micro texture of the pavement. It is inevitable that skid-resistance declines with time because the texture of pavement deteriorates throughout its service life. The primary objective of this paper is to evaluate the use of different asphalt pavements, varying in resilience, to optimize braking performance on pavement. Based on the systematic dynamics of tire-pavement contact, and analysis of the tire-road coupled friction mechanism and the effect of enlarging the tire-pavement contact area, road skid resistance was investigated by altering the elastic modulus of asphalt pavement. First, this research constructed the kinetic contact model to simulate tire-pavement friction. Next, the following aspects of contact behaviors were studied when braking: tread deformation in the tangential pavement interface, actual tire-pavement contact in the course, and the frictional braking force transmitted from the pavement to the tires. It was observed that with improvements in pavement elasticity, the actual tire-pavement contact area increased, which gives us the ability to effectively strengthen the frictional adhesion of the tire to the pavement. It should not be overlooked that the improvement in skid resistance was caused by an increase in pavement elasticity. This research approach provides a theoretical basis and design reference for the anti-skid research of asphalt pavements.
Structural and elastic properties of Ni2+xMn1-xGa alloys
International Nuclear Information System (INIS)
Ghosh, Subhradip; Vitos, Levente; Sanyal, Biplab
2011-01-01
The structural parameters and the energetics of the Ni 2+x Mn 1-x Ga alloys have been investigated by the first-principles Exact Muffin Tin Orbital-Coherent Potential Approximation (EMTO-CPA) for 0.10 m . The qualitative behavior of δE with variation of x has been found to be in agreement with the experimentally observed variation of T m with x. The elastic constants for the entire range of x have also been calculated and the determination of a relationship between δE and the elastic shear modulus has been attempted. It is seen that δE varies linearly with elastic shear modulus C', qualitatively similar to the relation between T m and C'. The energetics calculated with the EMTO method agrees quite well with the all-electron full-potential results ensuring the accuracy of the method. These results show that the EMTO-CPA method is one of the most reliable and accurate first-principles methods, in the context of off-stoichiometric alloys which undergo martensitic phase transformations.
Density functional theory and evolution algorithm calculations of elastic properties of AlON
Energy Technology Data Exchange (ETDEWEB)
Batyrev, I. G.; Taylor, D. E.; Gazonas, G. A.; McCauley, J. W. [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)
2014-01-14
Different models for aluminum oxynitride (AlON) were calculated using density functional theory and optimized using an evolutionary algorithm. Evolutionary algorithm and density functional theory (DFT) calculations starting from several models of AlON with different Al or O vacancy locations and different positions for the N atoms relative to the vacancy were carried out. The results show that the constant anion model [McCauley et al., J. Eur. Ceram. Soc. 29(2), 223 (2009)] with a random distribution of N atoms not adjacent to the Al vacancy has the lowest energy configuration. The lowest energy structure is in a reasonable agreement with experimental X-ray diffraction spectra. The optimized structure of a 55 atom unit cell was used to construct 220 and 440 atom models for simulation cells using DFT with a Gaussian basis set. Cubic elastic constant predictions were found to approach the experimentally determined AlON single crystal elastic constants as the model size increased from 55 to 440 atoms. The pressure dependence of the elastic constants found from simulated stress-strain relations were in overall agreement with experimental measurements of polycrystalline and single crystal AlON. Calculated IR intensity and Raman spectra are compared with available experimental data.
Effect of localized polycrystalline silicon properties on solar cell performance
Leung, D.; Iles, P. A.; Hyland, S.; Kachare, A.
1984-01-01
Several forms of polycrystalline silicon, mostly from cast ingots, (including UCP, SILSO and HEM) were studied. On typical slices, localized properties were studied in two ways. Small area (about 2.5 sq mm) mesa diodes were formed, and localized photovoltaic properties were measured. Also a small area (about .015 sq mm) light spot was scanned across the cells; the light spot response was calibrated to measure local diffusion length directly. Using these methods, the effects of grain boundaries, or of intragrain imperfections were correlated with cell performance. Except for the fine grain portion of SILSO, grain boundaries played only a secondary role in determining cell performance. The major factor was intra-grain material quality and it varied with position in ingots and probably related to solidification procedure.
Analysis of underwater decoupling properties of a locally resonant acoustic metamaterial coating
International Nuclear Information System (INIS)
Huang Ling-Zhi; Xiao Yong; Wen Ji-Hong; Yang Hai-Bin; Wen Xi-Sen
2016-01-01
This paper presents a semi-analytical solution for the vibration and sound radiation of a semi-infinite plate covered by a decoupling layer consisting of locally resonant acoustic metamaterial. Formulations are derived based on a combination use of effective medium theory and the theory of elasticity for the decoupling material. Theoretical results show good agreements between the method developed in this paper and the conventional finite element method (FEM), but the method of this paper is more efficient than FEM. Numerical results also show that system with acoustic metamaterial decoupling layer exhibits significant noise reduction performance at the local resonance frequency of the acoustic metamaterial, and such performance can be ascribed to the vibration suppression of the base plate. It is demonstrated that the effective density of acoustic metamaterial decoupling layer has a great influence on the mechanical impedance of the system. Furthermore, the resonance frequency of locally resonant structure can be effectively predicted by a simple model, and it can be significantly affected by the material properties of the locally resonant structure. (paper)
Probing the statistical properties of Anderson localization with quantum emitters
International Nuclear Information System (INIS)
Smolka, Stephan; Thyrrestrup, Henri; Sapienza, Luca; Lehmann, Tau B; Rix, Kristian R; GarcIa, Pedro D; Lodahl, Peter; Froufe-Perez, Luis S
2011-01-01
Wave propagation in disordered media can be strongly modified by multiple scattering and wave interference. Ultimately, the so-called Anderson-localized regime is reached when the waves become strongly confined in space. So far, Anderson localization of light has been probed in transmission experiments by measuring the intensity of an external light source after propagation through a disordered medium. However, discriminating between Anderson localization and losses in these experiments remains a major challenge. In this paper, we present an alternative approach where we use quantum emitters embedded in disordered photonic crystal waveguides as light sources. Anderson-localized modes are efficiently excited and the analysis of the photoluminescence spectra allows us to explore their statistical properties, for example the localization length and average loss length. With increasing the amount of disorder induced in the photonic crystal, we observe a pronounced increase in the localization length that is attributed to changes in the local density of states, a behavior that is in stark contrast to entirely random systems. The analysis may pave the way for accurate models and the control of Anderson localization in disordered photonic crystals.
Energy Technology Data Exchange (ETDEWEB)
Gupta, Gaurav; Sontakke, Atul D.; Karmakar, P.; Biswas, K.; Balaji, S.; Saha, R.; Sen, R.; Annapurna, K., E-mail: annapurnak@cgcri.res.in
2014-05-01
The present investigation reports, influence of bismuth addition on structural, elastic and spectral properties of [(99.5−x) {4ZnO−3B_2O_3}−0.5Nd{sub 2}O{sub 3}−x Bi{sub 2}O{sub 3} where x=0, 5, 10, 20, 30, 40, 50 and 60] glasses. The measured FTIR reflectance spectra facilitated a thorough insight of methodical modifications that are arising in the glass structure from borate (build by BO{sub 3} and BO{sub 4} units) to bismuthate (BiO{sub 3} and BiO{sub 6} units) network due to the increase of bismuth content ensuing with a steady decrease in host phonon energy (ν{sub ph}). The elastic properties estimated from measured longitudinal and shear ultrasonic velocities (U{sub L} and U{sub s}) demonstrated the reduction in network rigidity of glasses on Bi{sub 2}O{sub 3} inclusion. The three phenomenological Judd–Ofelt intensity parameters (Ω{sub 2,4,6}) were obtained from recorded absorption spectra of Nd{sup 3+} ions in these glasses and have been used to predict radiative properties as a function of variation in bismuth content. The reduced host phonon energy and high optical basicity effect due to Bi{sub 2}O{sub 3} incorporation remarkably improved the Nd{sup 3+} luminescence properties such as emission intensity, quantum yield and emission cross-section. The quantum yield showed a strong increase from mere 16% in Zinc–Borate glass to almost 73% in 60 mol% Bi{sub 2}O{sub 3} containing glass. Similarly, the emission cross-section for Nd{sup 3+4}F{sub 3/2}→{sup 4}I{sub 11/2} laser transition raised from 2.43×10{sup −20} cm{sup 2} to 3.95×10{sup −20} cm{sup 2} in studied concentration suggesting a strong improvement in Nd{sup 3+} laser spectroscopic properties in Zinc–Boro-Bismuthate glass. These materials may be promising for compact solid state infrared lasers. - Highlights: • Continuous structural changes associated with reduction in host phonon energy by Bi{sub 2}O{sub 3} inclusion. • Ultrasonic velocity study revealed reduced Debye
Directory of Open Access Journals (Sweden)
N. Wei
2015-12-01
Full Text Available In this work, the elastic and thermodynamic properties of Pt_{3}Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at zero pressure are in good agreement with the available theoretical and experimental values. Under high pressure, all the elastic constants meet the corresponding mechanical stability criteria, meaning that Pt_{3}Al possesses mechanical stability. In addition, the elastic constants and elastic modulus increase linearly with the applied pressure. According to the Poisson's ratio ν and elastic modulus ratio (B/G, Pt_{3}Al alloy is found to be ductile, and higher pressure can significantly enhance the ductility. Those indicate that the elastic properties of Pt_{3}Al will be improved under high pressure. Through the quasi-harmonic Debye model, we first successfully report the variations of the Debye temperature Θ_{D}, specific heats C_{P}, thermal expansion coefficient α, and Grüneisen parameter γ under pressure range from 0 to 100 GPa and temperature range from 0 to 1000 K.
Ab-initio study of phase stability, elastic and thermodynamic properties of AlY alloy under pressure
Energy Technology Data Exchange (ETDEWEB)
Zhou, Dawei [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Su, Taichao [Institute of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000 (China); Song, Haizhen; Lu, Cheng; Zhong, Zhiguo; Lu, Zhiwen [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Pu, Chunying, E-mail: puchunying@126.com [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China)
2015-11-05
Using the particle swarm optimization algorithm combined with first-principles methods, we explore the diagram of AlY alloy up to 250 GPa. It is found that AlDy phase, rather than the experimentally observed B2 phase, is the most stable structure at 0 K and 0–20 GPa. However, our results show that B2 phase can exist as a stable phase at 20–27.6 GPa. At higher pressure, four new high-pressure phases with Cmcm-I, Cmcm-II, I4/mmm and P4/nmm structure are identified for the first time. The hardness, elastic and thermodynamic properties of the newly found phases are investigated and compared with B2 phase. The calculated hardness of AlDy, Cmcm-I, Cmcm-II, I4/mmm and P4/nmm phases is in the range of 7–9 GPa, higher than that of B2 phase. In addition, it is found that AlDy phase is a brittle material at 0 GPa, which changes to a ductile material above 12 GPa. Except for AlDy phase, all the other AlY compounds exhibit completely ductile behavior under pressure. Compared with the other phases, B2 phase is found to have the best ductility and the largest elastic anisotropy over the whole pressure investigated. Moreover, all AlY intermetallics exhibit a nearly elastic isotropy in compressibility but a comparatively large elastic anisotropy in shear. The structural stability, electronic structure, bulk and shear modulus, Debye temperature as well as sound velocities of AlY alloy under pressure are also deeply discussed. - Graphical abstract: Pressure-induced phase transition of AlY alloy up to 250 GPa. - Highlights: • The diagram of AlY alloy was explored and four new stable phases were predicted. • B2 phase shows the largest ductility and elastic anisotropy among AlY alloys. • All AlY alloys exhibit ductile behavior except for AlDy phase under pressure. • All AlY alloys show strong isotropy in compressibility and anisotropy in shear.
Intrinsic defect processes and elastic properties of Ti3AC2 (A = Al, Si, Ga, Ge, In, Sn) MAX phases
Christopoulos, S.-R. G.; Filippatos, P. P.; Hadi, M. A.; Kelaidis, N.; Fitzpatrick, M. E.; Chroneos, A.
2018-01-01
Mn+1AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have a combination of advantageous metallic and ceramic properties, and are being considered for structural applications particularly where high thermal conductivity and operating temperature are the primary drivers: for example in nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes and mechanical behaviour of a range of Ti3AC2 phases (A = Al, Si, Ga, Ge, In, Sn). Based on the intrinsic defect reaction, it is calculated that Ti3SnC2 is the more radiation-tolerant 312 MAX phase considered herein. In this material, the C Frenkel reaction is the lowest energy intrinsic defect mechanism with 5.50 eV. When considering the elastic properties of the aforementioned MAX phases, Ti3SiC2 is the hardest and Ti3SnC2 is the softest. All the MAX phases considered here are non-central force solids and brittle in nature. Ti3SiC2 is elastically more anisotropic and Ti3AlC2 is nearly isotropic.
International Nuclear Information System (INIS)
Babu, K Ramesh; Vaitheeswaran, G
2014-01-01
We report a systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH 2 , NaNH 2 , KNH 2 , and RbNH 2 . The ground state structural properties are calculated by using standard density functional theory, and also dispersion corrected density functional theory. We find that van der Waals interactions are dominant in LiNH 2 whereas they are relatively weak in other alkali metal amides. The calculated elastic constants show that all the compounds are mechanically stable and LiNH 2 is found to be a stiffer material among the alkali metal amides. The melting temperatures are calculated and follow the order RbNH 2 2 2 2 . The electronic band structure is calculated by using the Tran–Blaha modified Becke–Johnson potential and found that all the compounds are insulators, with a considerable band gap. The [NH 2 ] − derived states completely dominate in the entire valence band region while the metal atom states occupy the conduction band. The calculated band structure is used to analyze the different interband optical transitions occurring between valence and conduction bands. Our calculations show that these materials have considerable optical anisotropy. (paper)
Li, Xiaolong; Zhou, Zhaobo; Hu, Riming; Zhou, Xiaolong; Yu, Jie; Liu, Manmen
2018-04-01
The Phase stability, electronic structure, elastic properties and hardness of Ru-Ir alloys with different B concentration were investigated by first principles calculations. The calculated formation enthaplies and cohesive energies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristic and Ru-Ir-B alloys were composed of the Ru-B and Ir-B covalent bond. The elastic properties were calculated, which included bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and hardness. The calculated results reveal that the plastic of Ru-Ir-B alloys increase with the increase of the content of B atoms, but the hardness of Ru-Ir-B alloys have no substantial progress with the increase of the content of B atoms. However, it is interesting that the hardness of the Ru-Ir-B compound was improved obviously as the B content was higher than 18 atoms because of a phase structure transition.
Shen, Kesheng; Lu, Hai; Zhang, Xianzhou; Jiao, Zhaoyong
2018-06-01
The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I 4 bar structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I 4 bar structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger.
Investigation of the elastic properties of LiKSO4 as a function of temperature and pressure
International Nuclear Information System (INIS)
Quirion, G; Abu-Kharma, M; Sergienko, I A; Bromberek, M; Clouter, M; Mroz, B
2003-01-01
In spite of the large number of reports on the physical properties of LiKSO 4 , its low-temperature phase diagram is still not well defined. One possible reason for this lack of reliable data below 100 K might be that LiKSO 4 crystals often break into many pieces when cooled below 80 K under atmospheric pressure. We have found that it is possible to thermally cycle LiKSO 4 crystals, particularly at temperatures below 80 K, as long as a minimum pressure of about 0.5 kbar is maintained. Thus, we successfully measured the temperature dependence of the sound velocity between 4 and 300 K for pressures up to 7 kbar. Over that temperature range, we clearly identify five different phase transitions (37, 48, 65, 185, 195 K) which correspond to those observed by other groups using different techniques. However, our results also show that both phase transitions below 50 K are strongly suppressed at pressures greater than 3 kbar. A Landau model of the free energy, based on the group theory, is also presented in order to explain the elastic and dielectric properties of LiKSO 4 above 100 K. To support our analysis, we show how this model accounts for the temperature dependence of the strains, polarizations, dielectric susceptibility and elastic constants
International Nuclear Information System (INIS)
Zhou Mu; Wang Feng; Zheng Zhou; Liu Xiankun; Jiang Tao
2013-01-01
The elastic and thermodynamic properties of UO 2 under extreme physical condition are studied by using the density functional theory and quasi-harmonic Debye model. Results show that UO 2 is still stable ionic crystal under high temperatures, and pressures. Tetragonal shear constant is steady under high pressures and temperatures, while elastic constant C 44 is stable under high temperatures, but rises with pressure sharply. Bulk modulus, shear modulus and Young's modulus increase with pressure rapidly, but temperature would not cause evident debasement of the moduli, all of which indicate that UO 2 has excellent mechanical properties. Heat capacity of different pressures increases with temperature and is close to the Dulong-Petit limit near 1000 K. Debye temperature decreases with temperature, and increases with pressure. Under low pressure, thermal expansion coefficient raises with temperature rapidly, and then gets slow at higher pressure and temperature. Besides, the thermal expansion coefficient of UO 2 is much lower than that of other nuclear materials. (authors)
Decay property of regularity-loss type of solutions in elastic solids with voids
Said-Houari, Belkacem; Messaoudi, Salim A.
2013-01-01
In this article, we consider two porous systems of nonclassical thermoelasticity in the whole real line. We discuss the long-time behaviour of the solutions in the presence of a strong damping acting, together with the heat effect, on the elastic equation and establish several decay results. Those decay results are shown to be very slow and of regularity-loss type. Some improvements of the decay rates have also been given, provided that the initial data belong to some weighted spaces. © 2013 Copyright Taylor and Francis Group, LLC.
Decay property of regularity-loss type of solutions in elastic solids with voids
Said-Houari, Belkacem
2013-12-01
In this article, we consider two porous systems of nonclassical thermoelasticity in the whole real line. We discuss the long-time behaviour of the solutions in the presence of a strong damping acting, together with the heat effect, on the elastic equation and establish several decay results. Those decay results are shown to be very slow and of regularity-loss type. Some improvements of the decay rates have also been given, provided that the initial data belong to some weighted spaces. © 2013 Copyright Taylor and Francis Group, LLC.
Properties of quasi-elastic processes due to exchange of one dual pomeron
International Nuclear Information System (INIS)
Gedalin, Eh.V.; Gurvich, E.G.
1975-01-01
The asymptotic (at S tending to infinity) characteristics of four-particle amplitudes of diffraction scattering of resonance states in the dual-resonance model is considered in the lower order of the dual theory of perturbations. It is shown that for transverse transferred momentum K→0, at least for part of the spectrum of states of the dual resonance model - i.e. of the transverse states -, the scattering amplitudes are zero, except for the elastically scattered ones, which are all identical. (author)
High-temperature elastic properties of in situ-reinforced Si3N4
International Nuclear Information System (INIS)
Swift, Geoffrey A.; Uestuendag, Ersan; Clausen, Bjoern; Bourke, Mark A.M.; Lin, H.-T.
2003-01-01
A high-temperature tensile stress study of a monolithic silicon nitride (Si 3 N 4 ) was performed with time-of-flight neutron diffraction. A dedicated engineering diffractometer was employed at temperatures reaching 1375 deg. C. Rietveld refinements of diffraction spectra allowed the determination of (1) the coefficient of thermal expansion tensor during heating and (2) lattice strains during loading. The stress-strain response of individual lattice reflections was used to calculate the single-crystal elastic stiffness tensor of Si 3 N 4 at 1375 deg. C via a self-consistent model
Directory of Open Access Journals (Sweden)
E. Cardarelli
2000-06-01
Full Text Available This paper is a general review on seismic transmission tomography considering data acquisition and processing. Some questions on linear and non linear inversions are tackled, and advice given on the choice of the best damping factor. Taking into account prediction matrices we show that it is possible to point out the best distribution of sensors and shot points in terms of resolution and stability of system. Then two examples in which seismic tomography was used are described concerning the determination of elastic characteristics of building structures.
Energy Technology Data Exchange (ETDEWEB)
Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India); Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in [Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India); Sanyal, S. P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal-462026 (India)
2016-05-06
The structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic compound in B{sub 2}-type (CsCl) structure have been investigated using first-principles calculations. The exchange-correlation term was treated within generalized gradient approximation. Ground state properties i.e. lattice constants (a{sub 0}), bulk modulus (B) and first-order pressure derivative of bulk modulus (B’) are presented. The density of states are derived which show the metallic character of present compound. Our results for C{sub 11}, C{sub 12} and C{sub 44} agree well with previous theoretical data. Using Pugh’s criteria (B/G{sub H} < 1.75), brittle character of AlFe is satisfied. In addition shear modulus (G{sub H}), Young’s modulus (E), sound wave velocities and Debye temperature (θ{sub D}) have also been estimated.
Energy Technology Data Exchange (ETDEWEB)
Monir, M. El Amine.; Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Ahmed, Waleed K. [ERU, Faculty of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Seddik, T. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria)
2015-01-15
Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn{sub 1−x}V{sub x}Se (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) due to Se(4p)–V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µ{sub B} and the minor atomic magnetic moment on Zn and Se are generated. - Highlights: • Half metallicity origins by doping V in ZnSe. • PBE-GGA+U approximation is employed to treat the “d” electrons properly. • s(p)-d Exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) are due to Se(4p)-V(3d) hybridization.
Czech Academy of Sciences Publication Activity Database
Khachai, H.; Khenata, R.; Bouhemadou, A.; Reshak, Ali H; Haddou, A.; Rabah, M.; Soudini, B.
2008-01-01
Roč. 147, 5-6 (2008), s. 178-182 ISSN 0038-1098 Institutional research plan: CEZ:AV0Z60870520 Keywords : ab initio calculation * pressure effect * structural properties * elastic properties Subject RIV: BO - Biophysics Impact factor: 1.557, year: 2008
Local electronic and electrical properties of functionalized graphene nano flakes
International Nuclear Information System (INIS)
Chutia, Arunabhiram; Sahnoun, Riadh; Deka, Ramesh C.; Zhu, Zhigang; Tsuboi, Hideyuki; Takaba, Hiromitsu; Miyamoto, Akira
2011-01-01
Based on experimental findings models of amorphous graphene related carbon materials were generated using graphene nano flakes. On the optimized structures detailed local electronic properties were investigated using density functional theory. The electrical conductivities of all these models were also estimated using an in-house program based on tight-binding method. The calculated electrical conductivity values of all the models agreed well with the trend of calculated energy gap and graphitic character.
Energy Technology Data Exchange (ETDEWEB)
Tylczyński, Zbigniew, E-mail: zbigtyl@amu.edu.pl [Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland); Busz, Piotr [Institute of Molecular Physics, Polish Academy of Science, Smoluchowskiego 17, 60-179 Poznań (Poland)
2016-11-01
Temperature changes in the pyroelectric, piezoelectric, elastic and dielectric properties of γ-glycine crystals were studied in the range 100 ÷ 385 K. The pyroelectric coefficient increases monotonically in this temperature range and its value at RT was compared with that of other crystals having glycine molecules. A big maximum in the d14 component of piezoelectric tensor compared by maximum in attenuation of the resonant face-shear mode were observed at 189 K. The components of the elastic stiffness tensor and other components of the piezoelectric tensor show anomalies at this temperature. The components of electromechanical coupling coefficient determined indicate that γ-glycine is a weak piezoelectric. The real and imaginary part of the dielectric constant measured in the direction perpendicular to the trigonal axis show the relaxation anomalies much before 198 K and the activation energies were calculated. These anomalies were interpreted as a result of changes in the NH{sub 3}{sup +} vibrations through electron-phonon coupling of the so called “dynamical transition”. The anomalies of dielectric constant ε*{sub 11} and piezoelectric tensor component d{sub 14} taking place at 335 K are associated with an increase in ac conductivity caused by charge transfer of protons. - Graphical abstract: Imaginary part of dielectric constant in [100] direction. - Highlights: • Piezoelectric, elastic and dielectric constants anomalies were discovered at 189 K. • These anomalies were interpreted as a result of so called “dynamical transition”. • Relaxational dielectric anomaly was explained by the dynamics of glycine molecules. • Pyroelectric coefficient of γ-glycine was determined in a wide temperature range. • Complex dielectric & piezoelectric anomalies at 335 K were caused by protons hopping.
Rieger, R; Auregan, J C; Hoc, T
2018-03-01
The objective of the present study is to assess the mechanical behavior of trabecular bone based on microCT imaging and micro-finite-element analysis. In this way two methods are detailed: (i) direct determination of macroscopic elastic property of trabecular bone; (ii) inverse approach to assess mechanical properties of trabecular bone tissue. Thirty-five females and seven males (forty-two subjects) mean aged (±SD) 80±11.7 years from hospitals of Assistance publique-Hôpitaux de Paris (AP-HP) diagnosed with osteoporosis following a femoral neck fracture due to a fall from standing were included in this study. Fractured heads were collected during hip replacement surgery. Standardized bone cores were removed from the femoral head's equator by a trephine in a water bath. MicroCT images acquisition and analysis were performed with CTan ® software and bone volume fraction was then determined. Micro-finite-element simulations were per-formed using Abaqus 6.9-2 ® software in order to determine the macroscopic mechanical behaviour of the trabecular bone. After microCT acquisition, a longitudinal compression test was performed and the experimental macroscopic Young's Modulus was extracted. An inverse approach based on the whole trabecular bone's mechanical response and micro-finite-element analysis was performed to determine microscopic mechanical properties of trabecular bone. In the present study, elasticity of the tissue was shown to be similar to that of healthy tissue but with a lower yield stress. Classical histomorphometric analysis form microCT imaging associated with an inverse micro-finite-element method allowed to assess microscopic mechanical trabecular bone parameters. Copyright © 2017 Elsevier Masson SAS. All rights reserved.
International Nuclear Information System (INIS)
Kumar, V.; Tripathy, S.K.
2014-01-01
Highlights: • Optical properties of ZnSiP 2 studied under different pressure for stable structure. • Birefringence has been calculated at different wavelengths. • Lattice constants, ħω p , bulk modulus and its derivative have been calculated. • C ij , Y, υ and Zener anisotropic factor have also been estimated. • Our calculated values are relative more close to the experimental values. -- Abstract: The plane wave pseudo-potential method within density functional theory (DFT) has been used to investigate the structural, electronic, optical and elastic properties of ZnSiP 2 chalcopyrite semiconductor. The lattice constants are calculated from the optimized unit cells and compare with the experimental value. The band structure, total density of states (TDOS) and partial density of states (PDOS) have been discussed. The energy gap has been calculated along the Γ direction found to be 1.383 eV, which shows that ZnSiP 2 is pseudo-direct in nature. We have also analyzed the frequency dependent dielectric constant ε(ω) and calculated the birefringence (Δn). The optical properties under three different hydrostatic pressures of 0 GPa, 10 GPa and 20 GPa have been described for the first time in the energy range 0–20 eV. The values of bulk modulus (B), pressure derivative of bulk modulus (B ∗ ), elastic constants (C ij ), Young’s modulus (Y), anisotropic factor (A) and Poisson’s ratio (ν) have been calculated. The calculated values of all above parameters are compared with the available experimental values and the values reported by different workers. A fairly good agreement has been found between them
Decay property of regularity-loss type for solutions in elastic solids with voids
Djouamai, Leila; Said-Houari, Belkacem
2014-01-01
In this paper, we consider the Cauchy problem for a system of elastic solids with voids. First, we show that a linear porous dissipation leads to decay rates of regularity-loss type of the solution. We show some decay estimates for initial data in Hs(R)∩L1(R). Furthermore, we prove that by restricting the initial data to be in Hs(R)∩L1,γ(R) and γ. ∈. [0, 1], we can derive faster decay estimates of the solution. Second, we show that by adding a viscoelastic damping term, then we gain the regularity of the solution and obtain the optimal decay rate. © 2013 Elsevier Ltd.
Elastic and plastic properties of uranium dioxide from 5 to 330 GPa
International Nuclear Information System (INIS)
Gust, W.H.
1979-01-01
Published Hugoniot data for UO 2 is in error, because the measuring techniques used did not resolve the strong multiple-wave shock-structures present. Hence calculations related to liquid metal, fast-breeder-reactor, excursion analyses based on extrapolations of that data are in serious error. The inclined prism, flash gap, and two-stage gas-gun techniques are used to determine shock-compression parameters for UO 2 to 300 GPa. The Hugoniot elastic limit for UO 2 was found to be 5.7 GPa. At higher pressure, a plot of shock vs particle velocity displays a discontinuity between 1.0 < U/sub p/ < 1.8 km/s, which appears to be a manifestation of a solid-solid phase transition. For 1.8 < U/sub p/ < 4.0 km/s, the plot is given by U/sub s/ = 5.8 + 1.28
Directory of Open Access Journals (Sweden)
S. Alsop
1995-01-01
Full Text Available The transmission of sinusoidal vibrations through beds of cohesive particulate solids was measured. Results were interpreted in terms of a critical state model to predict the elastic swelling constant k, and the cohesive stress C. Factorial experimental design was used to identify significant parameters. Factors that affect k include percent moisture, bulk density, sample size, sample shape, the presence of a supporting membrane, and loading order. Factors that affect C include percent moisture and particle size distribution. Factors affecting k were interpreted in terms of their effects upon bed structure and factors affecting C in terms of an equivalent pore water pressure due to capillary and liquid bridge effects. The critical state model was modified to incorporate general relationships between axial and radial strains.
Elastic nano-structure of diamond-like carbon (DLC)
International Nuclear Information System (INIS)
Ogiso, Hisato; Yoshida, Mikiko; Nakano, Shizuka; Yasui, Haruyuki; Awazu, Kaoru
2006-01-01
This research discusses the elastic nano-structure of diamond-like carbon (DLC) films. Two DLC film samples deposited by plasma based ion implantation (PBII) were prepared. The plasma generated by microwave (MW) was applied to one sample and the plasma by radio frequency (RF) to the other sample. The samples were evaluated for the elastic property image with nanometer resolution using scanning probe microscopy (SPM). The film surface deposited by RF-PBII was very flat and homogeneous in elastic property. In contrast, the film surface by MW-PBII was more uneven than that by RF-PBII and both the locally hard and the locally soft regions were found at the film surface. The size of the structure in elastic property is several tens nanometer. We conclude that the film probably contains nano-scale diamond phase
Elastic nano-structure of diamond-like carbon (DLC)
Energy Technology Data Exchange (ETDEWEB)
Ogiso, Hisato [National Institute of Advanced Industrial Science and Technology (AIST), 1-2-1 Namiki, Tsukuba, Ibaraki 305-8564 (Japan); Yoshida, Mikiko [National Institute of Advanced Industrial Science and Technology (AIST), 1-2-1 Namiki, Tsukuba, Ibaraki 305-8564 (Japan); Nakano, Shizuka [National Institute of Advanced Industrial Science and Technology (AIST), 1-2-1 Namiki, Tsukuba, Ibaraki 305-8564 (Japan); Yasui, Haruyuki [Industrial Research Institute of Ishikawa (IRII), Ro-1, Tomizu-machi, Kanazawa, Ishikawa 920-0233 (Japan); Awazu, Kaoru [Industrial Research Institute of Ishikawa (IRII), Ro-1, Tomizu-machi, Kanazawa, Ishikawa 920-0233 (Japan)
2006-01-15
This research discusses the elastic nano-structure of diamond-like carbon (DLC) films. Two DLC film samples deposited by plasma based ion implantation (PBII) were prepared. The plasma generated by microwave (MW) was applied to one sample and the plasma by radio frequency (RF) to the other sample. The samples were evaluated for the elastic property image with nanometer resolution using scanning probe microscopy (SPM). The film surface deposited by RF-PBII was very flat and homogeneous in elastic property. In contrast, the film surface by MW-PBII was more uneven than that by RF-PBII and both the locally hard and the locally soft regions were found at the film surface. The size of the structure in elastic property is several tens nanometer. We conclude that the film probably contains nano-scale diamond phase.
Energy Technology Data Exchange (ETDEWEB)
Xu, Xuewen, E-mail: xuxuewen@hebut.edu.cn [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Fu, Kun [School of Computer Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Li, Lanlan; Lu, Zunming; Zhang, Xinghua; Fan, Ying; Lin, Jing; Liu, Guodong; Luo, Hongzhi; Tang, Chengchun [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)
2013-06-15
We systematically investigated the crystal structure, stability, elastic properties, chemical bonding and electronic properties of the early-transition-metal monoborides (TMBs, where TM=Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Mo, and W) using the ab initio calculations based on the density functional theory. The results indicated that all 11 TMBs crystallized to a CrB-type structure are thermodynamically and mechanically stable. The elastic constants were calculated using the finite strain method. The correlation between the electronic structure and elastic properties was discussed. YB was found to have high machinability (B/C{sub 44}=1.73) and low hardness (C{sub 44}=43 GPa). The weak interaction between the interleaved yttrium planes and weak pd bonding resulted in the good machinability of YB.
Kenigsberg, A.; Saffer, D. M.; Riviere, J.; Marone, C.
2017-12-01
Ultrasonic/seismic waves are widely used for probing fault zone elastic and mechanical properties (gouge composition, frictional strength, density) and elastic properties (Vp, Vs, bulk and shear moduli), as it can provide insight into key processes and fault properties during shearing. These include fabric and force chain formation, porosity evolution, and fault zone stiffness, which are in turn factors in fault slip, damage, and healing. We report on a suite of direct shear experiments on synthetic fault gouge composed of 50% smectite /50% quartz at a normal stress of 25 MPa, in which we use ultrasonic wave transmission to continuously monitor compressional and shear wave velocities (Vp, Vs) up to shear strains of 25, while simultaneously measuring friction and monitoring the evolution of density and porosity. We find that wavespeeds vary with shear strain, due to fabric development and the evolution of density and porosity. The coefficient of friction peaks at μ .47 at a shear strain of .5 - 1, decreases to a steady state value of μ .43 by shear strains of 4.5- 6 and then remains rather constant to shear strains of 6 - 25, consistent with previous work. Density increases rapidly from 1.78 g/cm3 to 1.83 g/cm3 at shear strains from 0-2 (porosity decreases from 33% to 25% over that range), and then more gradually increases to a density of 2.08 g/cm3 (porosity of 21%) at a shear strain of 25. Vp increases from 2400 m/s to 2900 m/s during the onset of shear until a shear strain of 3, and then decreases to 2400-2500 by shear strain of 7-9. At shear strains above 9, Vp slowly increases as the layer becomes denser and less porous. We interpret the co-evolving changes in friction, porosity, and elastic moduli/wavespeed to reflect fabric development and alignment of clay particles as a function of shearing. More specifically, the decrease in Vp at a shear strain of 3 reflects the clay particles gradually aligning. Once the particles are aligned, the gradual increase of
Non-linear elastic deformations
Ogden, R W
1997-01-01
Classic in the field covers application of theory of finite elasticity to solution of boundary-value problems, analysis of mechanical properties of solid materials capable of large elastic deformations. Problems. References.
Energy Technology Data Exchange (ETDEWEB)
Li, Li [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Civil Aviation Flight Univ. of China, Guanghan (China). Dept. of Physics; Zeng, Zhao-Yi [Chongqing Normal Univ., Chongqing (China). College of Physics and Electronic Engineering; Liang, Ting; Tang, Mei; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics
2017-07-01
The influence of pressure on the elastic and mechanical properties of the hexagonal transition-metal dichalcogenide WS{sub 2} is investigated using the first-principles calculations. With the increase in pressure, the lattice parameters and the volume of WS{sub 2} decrease, which is exactly in agreement with the available experimental data and other calculated results. The elastic constants C{sub ij}, bulk modulus B, shear modulus G, Young's modulus E, and Poisson's ratio σ of WS{sub 2} also increase with pressure. At last, for the first time, the band gaps of energy, the partial density of states, and the total density of states under three different pressures are obtained and analysed. It is found that the band gap of WS{sub 2} decreases from 0.843 to 0 eV when the external pressure varies from 0 to 20 GPa, which implies that WS{sub 2} may transform from semiconductors to semimetal phase at a pressure about 20 GPa.
Energy Technology Data Exchange (ETDEWEB)
Wu Yurong, E-mail: winwyr@126.com [College of Electromechanical Engineering, Hunan University of Science and Technology, Xiantang 411201 (China); Hu Wangyu [Department of Applied Physics, Hunan University, Changsha 410082 (China); Xu Longshan [Department of Materials Science and Engineering, Xiamen University of Technology, Xiamen 361024 (China)
2012-09-15
First-principles calculations were preformed to study the site preference behavior and elastic properties of 3d (Ti-Cu) transition-metal elements in B2 ductility YAg alloy. In YAg, Ti is found to occupy the Y sublattice whereas V, Cr, Co, Fe, Ni and Cu tend to substitute for Ag sublattice. Due to the addition of 3d transition metals, the lattice parameters of YAg is decreased in the order: V
Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12
International Nuclear Information System (INIS)
Dai, Jianhong; Song, Yan; Yang, Rui
2014-01-01
Highlights: • Most alloying elements stabilize Mg 17 Al 12 with negative occupation energy. • The alloying element and oxygen co-existed Mg 17 Al 12 are stable. • Strong bonding interactions existed between alloying element and host atoms. - Abstract: Influence of alloying elements (Ca, Mn, Ni, Cu, Zn, Zr, Sn, and La) and oxygen on stability and elastic properties of Mg 17 Al 12 has been studied by first principles total energy calculations. The occupation preferences of oxygen and alloying elements in Mg 17 Al 12 are identified. Ca, Zr, and La tend to substitute for Mg atoms, Zn, Cu, and Ni prefer to occupy Al site, and Mn and Sn show positive occupation energy for substituting both Mg and Al atoms. The impurity oxygen prefers to occupy interstitial sites surrounded by four Mg atoms regardless the presence of alloying elements in this system. Elastic constants were estimated to evaluate the mechanical stability of alloyed systems. The results show that alloys which own negative occupation energy also satisfy the mechanical stability criteria. Electronic structures were analyzed to clarify the intrinsic mechanisms of how alloying elements and oxygen influence the stability of Mg 17 Al 12 . The stabilization effect of alloying elements and oxygen was found to originate from the strong bonding interaction with the matrix
Directory of Open Access Journals (Sweden)
Shinya Yano
2015-01-01
Full Text Available Photocrosslinked hydrogels reinforced by microfibrillated cellulose (MFC were prepared from a methacrylate-functionalized fish elastin polypeptide and MFC dispersed in dimethylsulfoxide (DMSO. First, a water-soluble elastin peptide with a molecular weight of ca. 500 g/mol from the fish bulbus arteriosus was polymerized by N,N′-dicyclohexylcarbodiimide (DCC, a condensation reagent, and then modified with 2-isocyanatoethyl methacrylate (MOI to yield a photocrosslinkable fish elastin polypeptide. The product was dissolved in DMSO and irradiated with UV light in the presence of a radical photoinitiator. We obtained hydrogels successfully by substitution of DMSO with water. The composite gel with MFC was prepared by UV irradiation of the photocrosslinkable elastin polypeptide mixed with dispersed MFC in DMSO, followed by substitution of DMSO with water. The tensile test of the composite gels revealed that the addition of MFC improved the tensile properties, and the shape of the stress–strain curve of the composite gel became more similar to the typical shape of an elastic material with an increase of MFC content. The rheology measurement showed that the elastic modulus of the composite gel increased with an increase of MFC content. The cell proliferation test on the composite gel showed no toxicity.
Czech Academy of Sciences Publication Activity Database
Grabec, T.; Sedlák, Petr; Stoklasová, Pavla; Thomasová, M.; Shilo, D.; Kabla, M.; Seiner, Hanuš; Landa, Michal
2016-01-01
Roč. 25, č. 12 (2016), č. článku 127002. ISSN 0964-1726 R&D Projects: GA ČR GA14-15264S Institutional support: RVO:61388998 Keywords : thin films * shape memory alloys * surface acoustic waves Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.909, year: 2016
Energy Technology Data Exchange (ETDEWEB)
Donangelo, R; Canto, L F [Rio de Janeiro Univ. (Brazil). Inst. de Fisica; Hussein, M S [Sao Paulo Univ. (Brazil). Inst. de Fisica
1979-05-21
A semiclassical method to determine the contribution to the optical potential in the elastic channel due to the coupling to other processes taking place in heavy-ion collisions is developed. An application is made to the case of Coulomb excitation. The lowest-order term of the potential used is shown to be identical to the potential derived by Baltz et al.
Modeling material-degradation-induced elastic property of tissue engineering scaffolds.
Bawolin, N K; Li, M G; Chen, X B; Zhang, W J
2010-11-01
The mechanical properties of tissue engineering scaffolds play a critical role in the success of repairing damaged tissues/organs. Determining the mechanical properties has proven to be a challenging task as these properties are not constant but depend upon time as the scaffold degrades. In this study, the modeling of the time-dependent mechanical properties of a scaffold is performed based on the concept of finite element model updating. This modeling approach contains three steps: (1) development of a finite element model for the effective mechanical properties of the scaffold, (2) parametrizing the finite element model by selecting parameters associated with the scaffold microstructure and/or material properties, which vary with scaffold degradation, and (3) identifying selected parameters as functions of time based on measurements from the tests on the scaffold mechanical properties as they degrade. To validate the developed model, scaffolds were made from the biocompatible polymer polycaprolactone (PCL) mixed with hydroxylapatite (HA) nanoparticles and their mechanical properties were examined in terms of the Young modulus. Based on the bulk degradation exhibited by the PCL/HA scaffold, the molecular weight was selected for model updating. With the identified molecular weight, the finite element model developed was effective for predicting the time-dependent mechanical properties of PCL/HA scaffolds during degradation.
National Research Council Canada - National Science Library
Pollard, Eric L; Murphey, Thomas W; Sanford, Gregory E
2007-01-01
The objective of this research is to identify the effective continuum properties of a recently developed, deployable hierarchical truss architecture composed of carbon fiber reinforced plastic (CFRP...
Wang, Yun-Jiang; Wang, Chong-Yu
2009-10-01
A model system consisting of Ni[001](100)/Ni3Al[001](100) multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2γ'+2γ to 10γ'+10γ atomic layers. The elastic properties are found to vary little with the increase of the multilayer's thickness. A Ni/Ni3Al multilayer with 10γ'+10γ atomic layers (3.54 nm) can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young's modulus, as well as the Zener anisotropy factor are all compatible with the measured results of Ni-base model superalloys R1 and the advanced commercial superalloys TMS-26, CMSX-4 at a low temperature. The mechanical properties as a function of the γ' phase volume fraction are calculated by varying the proportion of the γ and γ' phase in the multilayers. Besides, the mechanical properties of two-phase Ni/Ni3Al multilayer can be well predicted by the Voigt-Reuss-Hill rule of mixtures.
Brazhkin, V V; Mukhamadiarov, V V; Gromnitskaya, E L; Lyapin, A G; Popova, S V; Stalgorova, O V
2002-01-01
We observe an anisotropy of the propagation velocities of longitudinal and transverse ultrasonic waves, as well as of the hardness, for disordered graphite-like samples obtained from the C sub 6 sub 0 fullerite, which is heated to different temperatures under a pressure of 7.5 GPa. The anisotropy of the elastic properties and the hardness is connected to the additional pressure component that occurs in the quasi-hydrostatic experimental conditions. The elastic characteristics of the samples are determined. We propose a model description relating the observed properties of superhard sp sup 2 carbon to its possible structural features and to the mechanism of its formation.
Verdonk, Edward Dennis
The focus of this thesis is the measurement of anisotropies in the ultrasonic parameters of soft tissues. The goal is to contribute to a better understanding of the physics which underlies the interaction of ultrasonic waves with inhomogeneous and anisotropic media. Broadband measurements using a piezoelectric transducer are reported for investigations of excised specimens of human and canine myocardial tissue. Emphasis is placed on identifying the effect that the muscle fiber orientation, relative to the direction of insonification, has on the propagation and scattering properties of ultrasonic waves. Results of the anisotropy of backscatter, the anisotropy of attenuation, and the anisotropy of quasilongitudinal velocity are presented for data obtained in 2^ circ increments through the full 360 ^circ relative to the myofibers. Measured velocities are used in conjunction with measured specimen densities to determine the elastic stiffness constants c_{11} and c_ {33} and to estimate specific mechanical moduli for thin layers of myocardium.
Energy Technology Data Exchange (ETDEWEB)
MACKEY TC; ABATT FG; JOHNSON KI
2009-01-16
The purpose of this study was to determine the sensitivity of the dynamic response of the Hanford double-shell tanks (DSTs) to the assumptions regarding the constitutive properties of the contained waste. In all cases, the waste was modeled as a uniform linearly elastic material. The focus of the study was on the changes in the modal response of the tank and waste system as the extensional modulus (elastic modulus in tension and compression) and shear modulus of the waste were varied through six orders of magnitude. Time-history analyses were also performed for selected cases and peak horizontal reaction forces and axial stresses at the bottom of the primary tank were evaluated. Because the analysis focused on the differences in the responses between solid-filled and liquid-filled tanks, it is a comparative analysis rather than an analysis of record for a specific tank or set of tanks. The shear modulus was varied between 4 x 10{sup 3} Pa and 4.135 x 10{sup 9} Pa. The lowest value of shear modulus was sufficient to simulate the modal response of a liquid-containing tank, while the higher values are several orders of magnitude greater than the upper limit of expected properties for tank contents. The range of elastic properties used was sufficient to show liquid-like response at the lower values, followed by a transition range of semi-solid-like response to a clearly identifiable solid-like response. It was assumed that the mechanical properties of the tank contents were spatially uniform. Because sludge-like materials are expected only to exist in the lower part of the tanks, this assumption leads to an exaggeration of the effects of sludge-like materials in the tanks. The results of the study show that up to a waste shear modulus of at least 40,000 Pa, the modal properties of the tank and waste system are very nearly the same as for the equivalent liquid-containing tank. This suggests that the differences in critical tank responses between liquid-containing tanks
Lu, Jinwen; Zhao, Yongqing; Niu, Hongzhi; Zhang, Yusheng; Du, Yuzhou; Zhang, Wei; Huo, Wangtu
2016-05-01
The present study is to investigate the microstructural characteristics, electrochemical corrosion behavior and elasticity properties of Ti-6Al-xFe alloys with Fe addition for biomedical application, and Ti-6Al-4V alloy with two-phase (α+β) microstructure is also studied as a comparison. Microstructural characterization reveals that the phase and crystal structure are sensitive to the Fe content. Ti-6Al alloy displays feather-like hexagonal α phase, and Ti-6Al-1Fe exhibits coarse lath structure of hexagonal α phase and a small amount of β phase. Ti-6Al-2Fe and Ti-6Al-4Fe alloys are dominated by elongated, equiaxed α phase and retained β phase, but the size of α phase particle in Ti-6Al-4Fe alloy is much smaller than that in Ti-6Al-2Fe alloy. The corrosion resistance of these alloys is determined in SBF solution at 37 °C. It is found that the alloys spontaneously form a passive oxide film on their surface after immersion for 500 s, and then they are stable for polarizations up to 0 VSCE. In comparison with Ti-6Al and Ti-6Al-4V alloys, Ti-6Al-xFe alloys exhibit better corrosion resistance with lower anodic current densities, larger polarization resistances and higher open-circuit potentials. The passive layers show stable characteristics, and the wide frequency ranges displaying capacitive characteristics occur for high iron contents. Elasticity experiments are performed to evaluate the elasticity property at room temperature. Ti-6Al-4Fe alloy has the lowest Young's modulus (112 GPa) and exhibits the highest strength/modulus ratios as large as 8.6, which is similar to that of c.p. Ti (8.5). These characteristics of Ti-6Al-xFe alloys form the basis of a great potential to be used as biomedical implantation materials. Copyright © 2016 Elsevier B.V. All rights reserved.
Local Electronic And Dielectric Properties at Nanosized Interfaces
Energy Technology Data Exchange (ETDEWEB)
Bonnell, Dawn A. [Univ. of Pennsylvania, Philadelphia, PA (United States)
2015-02-23
Final Report to the Department of Energy for period 6/1/2000 to 11/30/2014 for Grant # DE-FG02-00ER45813-A000 to the University of Pennsylvania Local Electronic And Dielectric Properties at Nanosized Interfaces PI: Dawn Bonnell The behavior of grain boundaries and interfaces has been a focus of fundamental research for decades because variations of structure and composition at interfaces dictate mechanical, electrical, optical and dielectric properties in solids. Similarly, the consequence of atomic and electronic structures of surfaces to chemical and physical interactions are critical due to their implications to catalysis and device fabrication. Increasing fundamental understanding of surfaces and interfaces has materially advanced technologies that directly bear on energy considerations. Currently, exciting developments in materials processing are enabling creative new electrical, optical and chemical device configurations. Controlled synthesis of nanoparticles, semiconducting nanowires and nanorods, optical quantum dots, etc. along with a range of strategies for assembling and patterning nanostructures portend the viability of new devices that have the potential to significantly impact the energy landscape. As devices become smaller the impact of interfaces and surfaces grows geometrically. As with other nanoscale phenomena, small interfaces do not exhibit the same properties as do large interfaces. The size dependence of interface properties had not been explored and understanding at the most fundamental level is necessary to the advancement of nanostructured devices. An equally important factor in the behavior of interfaces in devices is the ability to examine the interfaces under realistic conditions. For example, interfaces and boundaries dictate the behavior of oxide fuel cells which operate at extremely high temperatures in dynamic high pressure chemical environments. These conditions preclude the characterization of local properties during fuel cell
A micromechanical approach to elastic and viscoelastic properties of fiber reinforced concrete
International Nuclear Information System (INIS)
Pasa Dutra, V.F.; Maghous, S.; Campos Filho, A.; Pacheco, A.R.
2010-01-01
Some aspects of the constitutive behavior of fiber reinforced concrete (FRC) are investigated within a micromechanical framework. Special emphasis is put on the prediction of creep of such materials. The linear elastic behavior is first examined by implementation of a Mori-Tanaka homogenization scheme. The micromechanical predictions for the overall stiffness prove to be very close to finite element solutions obtained from the numerical analysis of a representative elementary volume of FRC modeled as a randomly heterogeneous medium. The validation of the micromechanical concepts based on comparison with a set of experiments, shows remarkable predictive capabilities of the micromechanical representation. The second part of the paper is devoted to non-ageing viscoelasticity of FRC. Adopting a Zener model for the behavior of the concrete matrix and making use of the correspondence principle, the homogenized relaxation moduli are derived analytically. The validity of the model is established by mean of comparison with available experiment measurements of creep strain of steel fiber reinforced concrete under compressive load. Finally, the model predictions are compared to those derived from analytical models formulated within a one-dimensional setting.
Local properties of countercurrent stratified steam-water flow
International Nuclear Information System (INIS)
Kim, H.J.
1985-10-01
A study of steam condensation in countercurrent stratified flow of steam and subcooled water has been carried out in a rectangular channel/flat plate geometry over a wide range of inclination angles (4 0 -87 0 ) at several aspect ratios. Variables were inlet water and steam flow rates, and inlet water temperature. Local condensation rates and pressure gradients were measured, and local condensation heat transfer coefficients and interfacial shear stress were calculated. Contact probe traverses of the surface waves were made, which allowed a statistical analysis of the wave properties. The local condensation Nusselt number was correlated in terms of local water and steam Reynolds or Froude numbers, as well as the liquid Prandtl number. A turbulence-centered model developed by Theofanous, et al. principally for gas absorption in several geometries, was modified. A correlation for the interfacial shear stress and the pressure gradient agreed with measured values. Mean water layer thicknesses were calculated. Interfacial wave parameters, such as the mean water layer thickness, liquid fraction probability distribution, wave amplitude and wave frequency, are analyzed
Energy Technology Data Exchange (ETDEWEB)
Li, Li; Wang, Y.-J. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Liu, D.-X.; Ma, C.-G. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Brik, M.G., E-mail: mikhail.brik@ut.ee [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411 (Estonia); Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa (Poland); Suchocki, A. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Institute of Physics, Kazimierz Wielki University, Weyssenhoffa 11, 85-072 Bydgoszcz (Poland); Piasecki, M. [Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa (Poland); Reshak, A.H. [New Technologies – Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)
2017-02-15
Three fluoroperovskites with the general formula XCaF{sub 3} (X = K, Rb, Cs) have been systematically studied using the first-principles methods. The structural, electronic, optical, elastic and thermodynamic properties of these three compounds were calculated at the ambient and elevated hydrostatic pressure. Variation of all these properties with pressure was analyzed; it was shown that the structural and elastic constants change linearly with increased pressure, whereas the calculated band gaps follow the quadratic dependence on pressure. Influence of the first cation variation (K – Rb – Cs) on these properties was discussed. Elastic anisotropy (directional dependence of the Young moduli) of these compounds was modeled and analyzed for the first time. - Highlights: • Three cubic perovskites XCaF{sub 3} (X = K, Rb, Cs) were studied by ab initio methods. • Systematic variation of physical properties with the first cation change was traced. • Pressure effects on physical properties were calculated and modeled. • Debye temperature and Grüneisen constant for all materials were calculated for the first time. • Elastic anisotropy was visualized by plotting Young moduli directional dependences.
Photothermal investigation of local and depth dependent magnetic properties
International Nuclear Information System (INIS)
Pelzl, J; Meckenstock, R
2010-01-01
To achieve a spatially resolved measurement of magnetic properties two different photothermal approaches are used which rely on heat dissipated by magnetic resonance absorption or thermal modulation of the magnetic properties, respectively. The heat produced by modulated microwave absorption is detected by the classical photothermal methods such as photoacoustic effect and mirage effect. Examples comprise depth resolution of the magnetization of layered tapes and visualisation of magnetic excitations in ferrites. The second photothermal technique relies on the local modulation of magnetic properties by a thermal wave generated with an intensity modulated laser beam incident on the sample. This technique has a higher spatial resolution and sensitivity and has been used to characterize lateral magnetic properties of multilayers and spintronic media. To extend the lateral resolution of the ferromagnetic resonance detection into the nm-range techniques have been developed which are based on the detection of the modulated thermal microwave response by the thermal probe of an atomic force microscope (AFM) or by detection the thermal expansion of the magnetic sample in the course of the resonant microwave absorption with an AFM or tunnelling microscope. These thermal near field based techniques in ferromagnetic resonance have been successfully applied to image magnetic inhomogeneities around nano-structures and to measure the ferromagnetic resonance from magnetic nano-dots.
Troncoso, Omar P.; Gigos, Florian; Torres, Fernando G.
2017-11-01
Arapaima gigas scales are natural laminated composite materials made of individual layers with different degrees of mineralization, accompanied of varying mechanical properties. This natural design provides scales with hardness and flexibility, and can serve as a source of inspiration for the development of new layered composites with a hard surface and flexible base. In this paper, we have carried out cyclic micro-indentation tests on both; the internal and the highly mineralized external surface of air dried and wet scales, in order to assess the variation of their local micromechanical properties with regard to the mineral and water content. The load-penetration (P-h) curves showed that creep takes place throughout the application of a constant force during the micro-indentation tests, confirming the time dependent response of A. gigas scales. A model that accounted for the elastic, plastic and viscous responses of the samples was used to fit the experimental results. The penetration depth during loading and creep, as well as the energy dissipated are dependent on the water content. The used model suggests that the viscous response of the internal layer increases with the water content.
The influence of crystal defects on the elastic properties of tungsten metals
Energy Technology Data Exchange (ETDEWEB)
Chang, Hongyan [School of Physical Science Technology, Southwest Jiaotong University, Chengdu 610031 (China); Huang, Zheng, E-mail: zhhuang@home.swjtu.edu.cn [School of Physical Science Technology, Southwest Jiaotong University, Chengdu 610031 (China); Wen, Shulong [Laboratory of Advanced Technology of Materials (Ministry of Education),Superconductivity and New Energy R& D Center, Southwest Jiaotong University, Chengdu 610031 (China); Chen, Ji ming; Liu, Xiang [Fusion Science of Southwestern Institute of Physics, Chengdu, Sichuan 610041 (China); Pan, Min, E-mail: mpan@home.swjtu.edu.cn [Laboratory of Advanced Technology of Materials (Ministry of Education),Superconductivity and New Energy R& D Center, Southwest Jiaotong University, Chengdu 610031 (China); Western Superconducting Technologies Co., Ltd., Xi’an, Shanxi 710018 (China); Zhao, Yong [Laboratory of Advanced Technology of Materials (Ministry of Education),Superconductivity and New Energy R& D Center, Southwest Jiaotong University, Chengdu 610031 (China)
2016-11-01
Highlights: • The energy of FCC structure generated during the plastic deformation was higher than that of the BCC structure, thus the system energy was consumed. • The energy of HCP lattice was higher than that of FCC lattices. The two kinds of lattices form the twin belt with a long range periodic order, and so the system stress changed periodically with the strain. • The growth of the disordered structure not only destroyed the long range periodic structure of the twin belt, but also produced a cavity, which absorbed a large amount of energy and finally made the system fractured. • The effect of temperature on the fracture was equivalent to the effect of the vacancy, and the correlation between temperature and vacancy was quadratic. - Abstract: The four stretching process stages of the elastic, plastic, stalemate, and fracture were represented for the metal tungsten by using molecular dynamics method. The young's modulus, yield strain and yield stress were calculated. The microscopic mechanics of the stretching process is analyzed. The energy of FCC and HCP generated was higher than that of BCC, so that the energy of the system increased, and the stress level was lower in the plastic deformation stage. In the late stage of plastic deformation, the growth of the twin belt was of long range ordered periodic structure, which made the system stress change periodically. In the Stalemate Stage of deformation, the other disordered structure, setting in the HCP structure of the twin belt, growed to absorb energy and generate cavity under stress and makes the lattice fracture. The yield stress of metal tungsten decreases monotonically with temperature and vacancy. The effects of temperature and vacancy on the lattice fracture were discussed.
Meghezi, Sébastien; Couet, Frédéric; Chevallier, Pascale; Mantovani, Diego
2012-01-01
Vascular tissue engineering focuses on the replacement of diseased small-diameter blood vessels with a diameter less than 6 mm for which adequate substitutes still do not exist. One approach to vascular tissue engineering is to culture vascular cells on a scaffold in a bioreactor. The bioreactor establishes pseudophysiological conditions for culture (medium culture, 37°C, mechanical stimulation). Collagen gels are widely used as scaffolds for tissue regeneration due to their biological properties; however, they exhibit low mechanical properties. Mechanical characterization of these scaffolds requires establishing the conditions of testing in regard to the conditions set in the bioreactor. The effects of different parameters used during mechanical testing on the collagen gels were evaluated in terms of mechanical and viscoelastic properties. Thus, a factorial experiment was adopted, and three relevant factors were considered: temperature (23°C or 37°C), hydration (aqueous saline solution or air), and mechanical preconditioning (with or without). Statistical analyses showed significant effects of these factors on the mechanical properties which were assessed by tensile tests as well as stress relaxation tests. The last tests provide a more consistent understanding of the gels' viscoelastic properties. Therefore, performing mechanical analyses on hydrogels requires setting an adequate environment in terms of temperature and aqueous saline solution as well as choosing the adequate test. PMID:22844285
El Kechai, Naila; Bochot, Amélie; Huang, Nicolas; Nguyen, Yann; Ferrary, Evelyne; Agnely, Florence
2015-06-20
The aim of this work was to thoroughly study the effect of liposomes on the rheological and the syringeability properties of hyaluronic acid (HA) hydrogels intended for the local administration of drugs by injection. Whatever the characteristics of the liposomes added (neutral, positively or negatively charged, with a corona of polyethylene glycol chains, size), the viscosity and the elasticity of HA gels increased in a lipid concentration-dependent manner. Indeed, liposomes strengthened the network formed by HA chains due to their interactions with this polymer. The nature and the resulting effects of these interactions depended on liposome composition and concentration. The highest viscosity and elasticity were observed with liposomes covered by polyethylene glycol chains while neutral liposomes displayed the lowest effect. Despite their high viscosity at rest, all the formulations remained easily injectable through needles commonly used for local injections thanks to the shear-thinning behavior of HA gels. The present study demonstrates that rheological and syringeability tests are both necessary to elucidate the behavior of such systems during and post injection. In conclusion, HA liposomal gels appear to be a promising and versatile formulation platform for a wide range of applications in local drug delivery when an injection is required. Copyright © 2015 Elsevier B.V. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Yu, Ching-Feng [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Cheng, Hsien-Chie, E-mail: hccheng@fcu.edu.tw [Department of Aerospace and Systems Engineering, Feng Chia University, Taichung 40724, Taiwan (China); Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China)
2016-05-01
First principles density functional theory calculations within the generalized gradient approximation are performed to comprehensively study the structural, elastic, electronic and thermodynamic properties of triclinic single and polycrystalline Cu{sub 7}In{sub 3}. The polycrystalline elastic properties are predicted using the Voigt–Reuss–Hill approximation and the thermodynamic properties are evaluated based on the quasi-harmonic Debye model. Their temperature, hydrostatic pressure or crystal orientation dependences are also addressed, and the predicted physical properties are compared with the literature experimental and theoretical data and also with those of three other Cu–In compounds, i.e., CuIn, Cu{sub 2}In and Cu{sub 11}In{sub 9}. The present calculations show that in addition to being a much better conductor compared to Cu{sub 2}In and Cu{sub 11}In{sub 9}, Cu{sub 7}In{sub 3} crystal reveals weak elastic anisotropy, high ductility and low stiffness, and tends to become more elastically isotropic at very high hydrostatic pressure. Moreover, the Cu{sub 7}In{sub 3} holds the largest high-temperature heat capacity among the four Cu–In compounds. - Highlights: • The physical property of Cu{sub 7}In{sub 3} is reported by first-principles calculations. • Pressure effect on the physical property of Cu{sub 7}In{sub 3} is presented. • The calculated lattice constants of Cu{sub 7}In{sub 3} agree well with the experimental data. • Cu{sub 7}In{sub 3} tends to become more elastically isotropic at very high pressure. • The heat capacity of Cu{sub 7}In{sub 3} is much larger than that of CuIn, Cu{sub 2}In and Cu{sub 11}In{sub 9}.
Assessment of the mechanical properties of area-elastic sport surfaces with video analysis
de Koning, J.J.; Nigg, B.M.; Gerritsen, K.G.M.
1997-01-01
Mechanical properties of a surface are assumed to he of importance with respect to injuries, comfort, and performance in sport. For a better understanding of the factors that do influence the etiology of injuries as well as comfort, a method was developed to compare mechanical characteristics of
Pant, S; Laliberte, J; Martinez, M.J.; Rocha, B.
2016-01-01
In this paper, a one-sided, in situ method based on the time of flight measurement of ultrasonic waves was described. The primary application of this technique was to non-destructively measure the stiffness properties of isotropic and transversely isotropic materials. The method consists of
Characterization of Elastic Properties of Porous Graphene Using an Ab Initio Study
Directory of Open Access Journals (Sweden)
Reza Ansari
2016-12-01
Full Text Available Importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. The mechanical properties of porous graphene such as its Young’s modulus, Poisson’s ratio and the bulk modulus as the determinative properties are calculated in this paper using ab initio calculations. To accomplish this aim, the density functional theory on the basis of generalized gradient approximation and the Perdew–Burke–Ernzerhof exchange correlation is employed. Density functional theory calculations are used to calculate strain energy of porous graphene with respect to applied strain. Selected numerical results are then presented to study the properties of porous graphene. Comparisons are made between the properties of porous graphene and those of other analogous nanostructures. The results demonstrated lower stiffness of porous graphene than those of graphene and graphyne, and higher stiffness than that of graphdyine and other graphyne families. Unlikely, Poisson’s ratio is observed to be more than that of graphene and also less than that of graphyne. It is further observed that the presence of porosity and also formation of C-H bond in the pore sites is responsible for these discrepancies. Porous graphene is found to behave as the isotropic material.
Energy Technology Data Exchange (ETDEWEB)
Ma, C.G.; Liu, D.X.; Feng, B.; Tian, Y.; Li, L. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Brik, M.G., E-mail: mikhail.brik@ut.ee [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland)
2016-01-15
For the first time the structural, elastic and bonding properties of 15 elpasolite crystals Cs{sub 2}NaLnCl{sub 6} (Ln denotes all lanthanides from La to Lu) were calculated systematically using the CRYSTAL09 program. Several trends in the variation of these properties in relation to the atomic number Z of the Ln ions were found; in particular, the lattice parameter of these compounds decreases with Z (which can lead to the increased crystal field splittings of the 5d states for the heavier Ln ions), whereas the elastic constants and Debye temperature increase. The degree of covalency of the Ln–Cl chemical bonds is increased toward the end of the lanthanide series. - Highlights: • Structural, elastic and bonding properties of 15 cubic elpasolites Cs{sub 2}NaLnCl{sub 6} (Ln=La,…,Lu) are calculated. • Relations between these quantities and Ln atomic number were found. • Possible correlation between the elastic properties and Stokes shift is proposed.
Localization properties of one-dimensional electrified chains
International Nuclear Information System (INIS)
Ouasti, R.; Brezini, A.; Zekri, N.
1993-08-01
A Kronig-Penney model with a constant electric filed for a non-interacting electron is used to study the transmission properties of Anderson transition in one-dimensional (1-D) systems with disordered strengths of δ-function potentials. we examined the cases where the potential varies uniformly from O to W (barriers) or from -W to O (wells) for a given disorder W. Mainly, we observe unexpected abrupt transition at the points E + Fx = n 2 π 2 . However, these transitions are related to the small oscillations observed by Soukoulis et al. in the mixed case (wells and barriers). An interesting feature in the wells is that in the presence of a small field the states become more localized and the localization length decrease up to a minimum for a critical value F m . In the end, we have studied the effect of the disorder on the Anderson transition by the mean of the participation ratio and the localization length. (author). 27 refs, 6 figs
International Nuclear Information System (INIS)
Lee, So-Dam; Lee, Han-Sang; Kim, Yun-Jae; Ainsworth, Robert A.; Dean, David W.
2016-01-01
This technical note presents the effect of elastic-plastic properties on calculated time-dependent C(t) and J(t) values. This is investigated via systematic elastic-plastic-creep finite element (FE) analysis. Three different stress-strain curves are used, having essentially the same plastic properties at large strains but different tensile data near the 0.2% proof (yield) strength. It is found that the plastic property in stress-strain curve affects the FE C(t) values only at short times (within approximately 20% of the redistribution time). The plastic property affects the initial J values at time t = 0 but not the rate of change of J(t) with time. - Highlights: • The effect of elastic-plastic properties on calculated time-dependent C(t) and J(t) values is presented via FE analysis. • The plastic property affects the FE C(t) values only at short times up to ∼20% of the redistribution time. • The plastic property affects the initial J values at time t = 0 but not the rate of change of J(t) with time.
Lin, Cheng Yu; Kikuchi, Noboru; Hollister, Scott J
2004-05-01
An often-proposed tissue engineering design hypothesis is that the scaffold should provide a biomimetic mechanical environment for initial function and appropriate remodeling of regenerating tissue while concurrently providing sufficient porosity for cell migration and cell/gene delivery. To provide a systematic study of this hypothesis, the ability to precisely design and manufacture biomaterial scaffolds is needed. Traditional methods for scaffold design and fabrication cannot provide the control over scaffold architecture design to achieve specified properties within fixed limits on porosity. The purpose of this paper was to develop a general design optimization scheme for 3D internal scaffold architecture to match desired elastic properties and porosity simultaneously, by introducing the homogenization-based topology optimization algorithm (also known as general layout optimization). With an initial target for bone tissue engineering, we demonstrate that the method can produce highly porous structures that match human trabecular bone anisotropic stiffness using accepted biomaterials. In addition, we show that anisotropic bone stiffness may be matched with scaffolds of widely different porosity. Finally, we also demonstrate that prototypes of the designed structures can be fabricated using solid free-form fabrication (SFF) techniques.