Elastic wave excitation in centrosymmetric strontium titanate crystals

International Nuclear Information System (INIS)

Yushin, N.K.; Sotnikov, A.V.

1980-01-01

The main experimental dependencies are measured and the excitation mechanism of elastic waves in centrosymmetric crystals is established. The surface generation of three-dimensional elastic waves of the 30 MHz frequency in strontium titanate crystals is observed and studied. Elastic wave excitation is observed in the 4 350 K temperature range. The efficiency of hysteresis excitation depends on the external electric field. The effect of light irradiation on the amplitude of excited elastic waves is observed. It is shown that escitation is connected with linearization of electrostriction by the constant electric field appearing in a near-surface crystal layer due to phenomena in the Schottky barrier and appearance of electretic near-electrode layers

Line-focus acoustic microscopy of Ti-6242 α/β single colony: determination of elastic constants

International Nuclear Information System (INIS)

Kim, J.-Y.; Yakovlev, V.; Rokhlin, S.I.

2002-01-01

Time-resolved line-focus acoustic microscopy is performed for determining elastic constants of Ti-6242 α/β-single colony and Ti-6 α-phase single crystal. Surface acoustic wave (SAW) velocities are obtained as a function of the propagation angle from measured time-delays of SAW signals. The propagation of surface waves in a semi-infinite half space formed by anisotropic layers inclined arbitrarily to the sample surface is studied to model a quasi-random lamellar structure of the Ti-6242 α/β-single colony. Effective elastic constants of the multilayered structure are derived and verified through the comparison with exact ones, based on which SAW velocities in non-principal planes are calculated. Effective and constituent elastic constants of the α/β-single colony and the α-phase single crystal are inversely determined from the measured and calculated SAW velocities. The α- and β-phase elastic constants from the α/β-single colony so determined are compared with those from the α-single crystal and data in the literature

Piezoelectric excitation of elastic waves in centrosymmetrical potassium tantalate crystal

International Nuclear Information System (INIS)

Smolenskij, G.A.; Lemanov, V.V.; Sotnikov, A.V.; Syrnikov, P.P.; Yushin, N.K.

1981-01-01

Experiment results on excitation of elastic oscillations in potassium tantalate crystals are considered. The experiment has been conducted by usual for supersonic measurements technique: an impulse of the variable electric field has been applied to one of plane-parallel sample end-faces, at the same end-face signals corresponding to elastic pulses propagating in the crystal have been detected. Basic radiopulses parameters: basic frequency 30 MHz, duration 1-2 μs, pulse recurrence frequency 500 Hz, power 10 W. The investigation carried out has shown that the application to the sample at T=80 K temperature of constant external electrical field parallel to direction of elastic wave propagation leads to hysteresis dependence of elastic waves amplitude on the external voltage value. With temperature increase the hysteresis loop is deformed. It has been found when investigating temperature dependence of elastic wave amplitude that in the absence of external constant electrical field in short-circuited by constant current samples the oxillation excitation effect disappears at T approximately equal to 200 K. An essential influence on the elastic wave amplitude value is exerted by illumination of the crystal surface by light with 360-630 nm wave length. At T 130 K bacaee of photovoltaic effect in illuminated samples [ru

Third-order elastic moduli for alkali-halide crystals possessing the sodium chloride structure

International Nuclear Information System (INIS)

Ray, U.

2010-01-01

The values of third-order elastic moduli for alkali halides, having NaCl-type crystal structure are calculated according to the Born-Mayer potential model, considering the repulsive interactions up to the second nearest neighbours and calculating the values of the potential parameters for each crystal, independently, from the compressibility data. This work presents the first published account of the calculation of the third-order elastic moduli taking the actual value of the potential parameter unlike the earlier works. Third-order elastic constants have been computed for alkali halides at 0 and 300 K. The results of the third-order elastic constants are compared with the available experimental and theoretical data. Very good agreement between experimental and theoretical third-order elastic constant data (except C 123 ) is found. We have also computed the values of the pressure derivatives of second-order elastic constants and Anderson-Grueneisen parameter for alkali halides, which agree reasonably well with the experimental values, indicating the satisfactory nature of our computed data for third-order elastic constants.

Surface Brillouin scattering measurement of the elastic constants of single crystal InAs0.91Sb0.09

International Nuclear Information System (INIS)

Kotane, L M; Comins, J D; Every, A G; Botha, J R

2011-01-01

Surface Brillouin scattering of light has been used to measure the angular dependence of the Rayleigh surface acoustic wave (SAW), pseudo surface acoustic wave (PSAW) and longitudinal lateral wave (LLW) speeds in a (100)-oriented single crystal of the ternary semiconductor alloy InAs 0.91 Sb 0.09 . The wave speed measurements have been used to determine the room temperature values of the elastic constants C 11 , C 12 and C 44 of the alloy. A simple and robust fitting procedure has been implemented for recovering the elastic constants, in which the merit function is constructed from explicit secular functions that determine the surface and lateral wave speeds in the [001] and [011] crystallographic directions. In the fitting, relatively larger weighting factors have been assigned to the SAW and PSAW data because of the greater precision with which the surface modes can be measured as compared with the lateral wave.

Change of elastic constants induced by point defects in hop crystals

International Nuclear Information System (INIS)

Tome, C.

1979-10-01

An approximate model is developed to calculate the change of elastic constants induced by point defects in hcp metals, supposed the defect configuration is known. General expressions relating the change of elastic moduli to the final atomic coordinates and to the defect force field are derived using the specific symmetry of the defect. Explicit calculations are done for Mg. The predicted change of elastic moduli turns out to be negative for vacancies and trigonal interstitials while for hexagonal interstitials a positive change is predicted. Compatibility with experimental data would suggest that the trigonal configuration is the stable one. (author)

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.

Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2

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

Surface Brillouin scattering measurement of the elastic constants of single crystal InAs{sub 0.91}Sb{sub 0.09}

Energy Technology Data Exchange (ETDEWEB)

Kotane, L M; Comins, J D; Every, A G [Materials Physics Research Institute, School of Physics, University of the Witwatersrand, Johannesburg, Wits 2050 (South Africa); Botha, J R, E-mail: Lesias.Kotane@wits.ac.z [Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa)

2011-01-01

Surface Brillouin scattering of light has been used to measure the angular dependence of the Rayleigh surface acoustic wave (SAW), pseudo surface acoustic wave (PSAW) and longitudinal lateral wave (LLW) speeds in a (100)-oriented single crystal of the ternary semiconductor alloy InAs{sub 0.91}Sb{sub 0.09}. The wave speed measurements have been used to determine the room temperature values of the elastic constants C{sub 11}, C{sub 12} and C{sub 44} of the alloy. A simple and robust fitting procedure has been implemented for recovering the elastic constants, in which the merit function is constructed from explicit secular functions that determine the surface and lateral wave speeds in the [001] and [011] crystallographic directions. In the fitting, relatively larger weighting factors have been assigned to the SAW and PSAW data because of the greater precision with which the surface modes can be measured as compared with the lateral wave.

Elastic constants of diamond from molecular dynamics simulations

International Nuclear Information System (INIS)

Gao Guangtu; Van Workum, Kevin; Schall, J David; Harrison, Judith A

2006-01-01

The elastic constants of diamond between 100 and 1100 K have been calculated for the first time using molecular dynamics and the second-generation, reactive empirical bond-order potential (REBO). This version of the REBO potential was used because it was redesigned to be able to model the elastic properties of diamond and graphite at 0 K while maintaining its original capabilities. The independent elastic constants of diamond, C 11 , C 12 , and C 44 , and the bulk modulus were all calculated as a function of temperature, and the results from the three different methods are in excellent agreement. By extrapolating the elastic constant data to 0 K, it is clear that the values obtained here agree with the previously calculated 0 K elastic constants. Because the second-generation REBO potential was fit to obtain better solid-state force constants for diamond and graphite, the agreement with the 0 K elastic constants is not surprising. In addition, the functional form of the second-generation REBO potential is able to qualitatively model the functional dependence of the elastic constants and bulk modulus of diamond at non-zero temperatures. In contrast, reactive potentials based on other functional forms do not reproduce the correct temperature dependence of the elastic constants. The second-generation REBO potential also correctly predicts that diamond has a negative Cauchy pressure in the temperature range examined

Hydrostatic pressure dependence of elastic constants for lead fluoride crystal

International Nuclear Information System (INIS)

Singh, R.K.; Rao, C.N.

1988-10-01

The variations of the second order elastic constants (SOEC) and longitudinal and shear moduli with hydrostatic pressure for the lead fluoride have been investigated theoretically, for the first time, by means of a three-body force potential (TBP) model. The significance of three-body interactions (TBI) has been clearly demonstrated in these investigations. The present TBP model has reproduced the pressure derivatives of the SOEC of PbF more satisfactorily than the shell model and other model calculations. (author). 24 refs, 3 figs, 2 tabs

A first-principles study of cementite (Fe{sub 3}C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

Energy Technology Data Exchange (ETDEWEB)

Ghosh, G., E-mail: g-ghosh@northwestern.edu [Department of Materials Science and Engineering, Robert R. McCormick School of Engineering and Applied Science, Northwestern University, 2220 Campus Drive, Evanston, IL 60208-3108 (United States)

2015-08-15

A comprehensive computational study of elastic properties of cementite (Fe{sub 3}C) and its alloyed counterparts (M{sub 3}C (M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W, Zr, Cr{sub 2}FeC and CrFe{sub 2}C) having the crystal structure of Fe{sub 3}C is carried out employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy (GGA). Specifically, as a part of our systematic study of cohesive properties of solids and in the spirit of materials genome, following properties are calculated: (i) single-crystal elastic constants, C{sub ij}, of above M{sub 3}Cs; (ii) anisotropies of bulk, Young’s and shear moduli, and Poisson’s ratio based on calculated C{sub ij}s, demonstrating their extreme anisotropies; (iii) isotropic (polycrystalline) elastic moduli (bulk, shear, Young’s moduli and Poisson’s ratio) of M{sub 3}Cs by homogenization of calculated C{sub ij}s; and (iv) acoustic Debye temperature, θ{sub D}, of M{sub 3}Cs based on calculated C{sub ij}s. We provide a critical appraisal of available data of polycrystalline elastic properties of alloyed cementite. Calculated single crystal properties may be incorporated in anisotropic constitutive models to develop and test microstructure-processing-property-performance links in multi-phase materials where cementite is a constituent phase.

X-Ray Elastic Constants for Cubic Materials

Energy Technology Data Exchange (ETDEWEB)

Malen, K.

1974-10-15

The stress-strain relation to be used in X-ray stress measurements in anisotropic texture-free media is studied. The method for evaluation of appropriate elastic constants for a cubic medium is described. Some illustrative numerical examples have been worked out including line broadening due to elastic anisotropy. The elastic stress and strain compatibility at grain boundaries is taken into account using Kroner's method. These elastic constants obviously only apply when no internal stresses due to plastic deformation are present. The case of reorientation of free interstitials in the stress field can be taken into account

X-Ray Elastic Constants for Cubic Materials

International Nuclear Information System (INIS)

Malen, K.

1974-10-01

The stress-strain relation to be used in X-ray stress measurements in anisotropic texture-free media is studied. The method for evaluation of appropriate elastic constants for a cubic medium is described. Some illustrative numerical examples have been worked out including line broadening due to elastic anisotropy. The elastic stress and strain compatibility at grain boundaries is taken into account using Kroner's method. These elastic constants obviously only apply when no internal stresses due to plastic deformation are present. The case of reorientation of free interstitials in the stress field can be taken into account

X-Ray Elastic Constants for Cubic Materials

Energy Technology Data Exchange (ETDEWEB)

Malen, K

1974-10-15

The stress-strain relation to be used in X-ray stress measurements in anisotropic texture-free media is studied. The method for evaluation of appropriate elastic constants for a cubic medium is described. Some illustrative numerical examples have been worked out including line broadening due to elastic anisotropy. The elastic stress and strain compatibility at grain boundaries is taken into account using Kroner's method. These elastic constants obviously only apply when no internal stresses due to plastic deformation are present. The case of reorientation of free interstitials in the stress field can be taken into account

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

Pressure derivatives of the second-order elastic constants of strontium, barium, and lead nitrate

International Nuclear Information System (INIS)

Bedi, S.S.; Verma, M.P.

1980-01-01

An interpretation is given of the measured results on the pressure derivatives of second-order elastic constants (SOEC) of strontium barium, and lead nitrate crystallizing in the fluorite type structure from the Lundquist potential. Potential parameters are determined from the experimental values of SOEC and the equilibrium condition

In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals

Science.gov (United States)

Sidky, Hythem; de Pablo, Juan J.; Whitmer, Jonathan K.

2018-03-01

Experiments on confined droplets of the nematic liquid crystal 5CB have questioned long-established bounds imposed on the elastic free energy of nematic systems. This elasticity, which derives from molecular alignment within nematic systems, is quantified through a set of moduli which can be difficult to measure experimentally and, in some cases, can only be probed indirectly. This is particularly true of the surfacelike saddle-splay elastic term, for which the available experimental data indicate values on the cusp of stability, often with large uncertainties. Here, we demonstrate that all nematic elastic moduli, including the saddle-splay elastic constant k24, may be calculated directly from atomistic molecular simulations. Importantly, results obtained through in silico measurements of the 5CB elastic properties demonstrate unambiguously that saddle-splay elasticity alone is unable to describe the observed confined morphologies.

Elastic constants from microscopic strain fluctuations

Science.gov (United States)

Sengupta; Nielaba; Rao; Binder

2000-02-01

Fluctuations of the instantaneous local Lagrangian strain epsilon(ij)(r,t), measured with respect to a static "reference" lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic computer simulations. The measured strains are systematically coarse-grained by averaging them within subsystems (of size L(b)) of a system (of total size L) in the canonical ensemble. Using a simple finite size scaling theory we predict the behavior of the fluctuations as a function of L(b)/L and extract elastic constants of the system in the thermodynamic limit at nonzero temperature. Our method is simple to implement, efficient, and general enough to be able to handle a wide class of model systems, including those with singular potentials without any essential modification. We illustrate the technique by computing isothermal elastic constants of "hard" and "soft" disk triangular solids in two dimensions from Monte Carlo and molecular dynamics simulations. We compare our results with those from earlier simulations and theory.

Bounds and self-consistent estimates for elastic constants of polycrystals composed of orthorhombics or crystals with higher symmetries.

Science.gov (United States)

Berryman, James G

2011-04-01

Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

The directional propagation characteristics of elastic wave in two-dimensional thin plate phononic crystals

International Nuclear Information System (INIS)

Wen Jihong; Yu, Dianlong; Wang Gang; Zhao Honggang; Liu Yaozong; Wen Xisen

2007-01-01

The directional propagation characteristics of elastic wave during pass bands in two-dimensional thin plate phononic crystals are analyzed by using the lumped-mass method to yield the phase constant surface. The directions and regions of wave propagation in phononic crystals for certain frequencies during pass bands are predicted with the iso-frequency contour lines of the phase constant surface, which are then validated with the harmonic responses of a finite two-dimensional thin plate phononic crystals with 16x16 unit cells. These results are useful for controlling the wave propagation in the pass bands of phononic crystals

Determination of the elastic constants of portlandite by Brillouin spectroscopy

KAUST Repository

Speziale, S.; Reichmann, H.J.; Schilling, F.R.; Wenk, H.R.; Monteiro, P.J.M.

2008-01-01

The single crystal elastic constants Cij and the shear and adiabatic bulk modulus of a natural portlandite (Ca(OH)2) crystal were determined by Brillouin spectroscopy at ambient conditions. The elastic constants, expressed in GPa, are: C11 = 102.0(± 2.0), C12 = 32.1(± 1.0), C13 = 8.4(± 0.4), C14 = 4.5(± 0.2), C33 = 33.6(± 0.7), C44 = 12.0(± 0.3), C66 = (C11-C12)/2 = 35.0(± 1.1), where the numbers in parentheses are 1σ standard deviations. The Reuss bounds of the adiabatic bulk and shear moduli are K0S = 26.0(± 0.3) GPa and G0 = 17.5(± 0.4) GPa, respectively, while the Voigt bounds of these moduli are K0S = 37.3(± 0.4) GPa and G0 = 24.4(± 0.3) GPa. The Reuss and Voigt bounds for the aggregate Young's modulus are 42.8(± 1.0) GPa and 60.0(± 0.8) GPa respectively, while the aggregate Poisson's ratio is equal to 0.23(± 0.01). Portlandite exhibits both large compressional elastic anisotropy with C11/C33 = 3.03(± 0.09) equivalent to that of the isostructural hydroxide brucite (Mg(OH)2), and large shear anisotropy with C66/C44 = 2.92(± 0.12) which is 11% larger than brucite. The comparison between the bulk modulus of portlandite and that of lime (CaO) confirms a systematic linear relationship between the bulk moduli of brucite-type simple hydroxides and the corresponding NaCl-type oxides. © 2008 Elsevier Ltd. All rights reserved.

Determination of the elastic constants of portlandite by Brillouin spectroscopy

KAUST Repository

Speziale, S.

2008-10-01

The single crystal elastic constants Cij and the shear and adiabatic bulk modulus of a natural portlandite (Ca(OH)2) crystal were determined by Brillouin spectroscopy at ambient conditions. The elastic constants, expressed in GPa, are: C11 = 102.0(± 2.0), C12 = 32.1(± 1.0), C13 = 8.4(± 0.4), C14 = 4.5(± 0.2), C33 = 33.6(± 0.7), C44 = 12.0(± 0.3), C66 = (C11-C12)/2 = 35.0(± 1.1), where the numbers in parentheses are 1σ standard deviations. The Reuss bounds of the adiabatic bulk and shear moduli are K0S = 26.0(± 0.3) GPa and G0 = 17.5(± 0.4) GPa, respectively, while the Voigt bounds of these moduli are K0S = 37.3(± 0.4) GPa and G0 = 24.4(± 0.3) GPa. The Reuss and Voigt bounds for the aggregate Young\\'s modulus are 42.8(± 1.0) GPa and 60.0(± 0.8) GPa respectively, while the aggregate Poisson\\'s ratio is equal to 0.23(± 0.01). Portlandite exhibits both large compressional elastic anisotropy with C11/C33 = 3.03(± 0.09) equivalent to that of the isostructural hydroxide brucite (Mg(OH)2), and large shear anisotropy with C66/C44 = 2.92(± 0.12) which is 11% larger than brucite. The comparison between the bulk modulus of portlandite and that of lime (CaO) confirms a systematic linear relationship between the bulk moduli of brucite-type simple hydroxides and the corresponding NaCl-type oxides. © 2008 Elsevier Ltd. All rights reserved.

Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

Energy Technology Data Exchange (ETDEWEB)

Tiriolo, Raffaele [Department of Medical and Surgical Sciences, University Magna Graecia of Catanzaro, Viale Europa 88100 Catanzaro Italy; Rangnekar, Neel [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA; Zhang, Han [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA; Shete, Meera [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA; Bai, Peng [Department of Chemistry and Chemistry Theory Center, University of Minnesota, 207 Pleasant St SE Minneapolis MN 55455 USA; Nelson, John [Characterization Facility, University of Minnesota, 12 Shepherd Labs, 100 Union St. S.E. Minneapolis MN 55455 USA; Karapetrova, Evguenia [Surface Scattering and Microdiffraction, X-ray Science Division, Argonne National Laboratory, 9700 S. Cass Ave, Building 438-D002 Argonne IL 60439 USA; Macosko, Christopher W. [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA; Siepmann, Joern Ilja [Department of Chemistry and Chemistry Theory Center, University of Minnesota, 207 Pleasant St SE Minneapolis MN 55455 USA; Lamanna, Ernesto [Department of Health Sciences, University Magna Graecia of Catanzaro, Viale Europa 88100 Catanzaro Italy; Lavano, Angelo [Department of Medical and Surgical Sciences, University Magna Graecia of Catanzaro, Viale Europa 88100 Catanzaro Italy; Tsapatsis, Michael [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA

2017-05-08

A low-temperature synthesis coupled with mild activation produces zeolite films exhibiting low dielectric constant (low-k) matching the theoretically predicted and experimentally measured values for single crystals. This synthesis and activation method allows for the fabrication of a device consisting of a b-oriented film of the pure-silica zeolite MFI (silicalite-1) supported on a gold-coated silicon wafer. The zeolite seeds are assembled by a manual assembly process and subjected to optimized secondary growth conditions that do not cause corrosion of the gold underlayer, while strongly promoting in-plane growth. The traditional calcination process is replaced with a non-thermal photochemical activation to ensure preservation of an intact gold layer. The dielectric constant (k), obtained through measurement of electrical capacitance in a metal-insulator-metal configuration, highlights the ultralow k approximate to 1.7 of the synthetized films, which is among the lowest values reported for an MFI film. There is large improvement in elastic modulus of the film (E approximate to 54 GPa) over previous reports, potentially allowing for integration into silicon wafer processing technology.

Theory of the change of elastic constants by interstitials

International Nuclear Information System (INIS)

Breuer, N.; Dederichs, P.H.; Lehmann, C.; Leibfried, G.; Scholz, A.

1975-01-01

The theory of the change of elastic constants by point-defects, in particular by interstitials, is briefly summarized. The typical effects of spring changes in a defect lattice on the elastic data are discussed qualitatively. Numerical results for the change of elastic constants by self-interstitials and vacancies are given and compared with experimental data for Cu and Al

Temperature dependence of the elastic constant of Borassus Flabellifier 'BF' material by acoustic response

International Nuclear Information System (INIS)

Phadke, Sushil; DShrivastava, B; Dagaonkar, N; Mishra, Ashutosh

2012-01-01

The homogeneous continuous materials are widely used for many structural applications. Migrations of atoms or molecules are the mechanism of mechanical and kinetic processes in materials for their synthesis processing as well as for their structural evolutions. The elastic constant of solids provides valuable information on their mechanical and dynamical properties. In particular, they provide information on the stability and stiffness of materials. In the present study author investigated relation between elastic constant and temperature in Borassus Flabellifier 'BF' wood part. Determination of elastic properties of material is based on the longitudinal wave's velocities via ultrasonic methods. The resonant frequencies of the specimens were measured by Ultrasonic Interferometer (for solids) dual frequency using longitudinal cubic piezoelectric crystal of quartz of frequency 123.62 KHz. The temperature variations from room temperature were done by PID control unit, Mittal Enterprises, New Delhi, India. Characterization of the samples was done by scanning electron microscope (SEM) Model JEOL JSM5400 at 5.0kvx750, 10 μm.

Bounds and self-consistent estimates for elastic constants of granular polycrystals composed of orthorhombics or crystal with higher symmetries

Energy Technology Data Exchange (ETDEWEB)

Berryman, J. G.

2011-02-01

Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

A fluctuation method to calculate the third order elastic constants in crystalline solids

Energy Technology Data Exchange (ETDEWEB)

Chen, Zimu [School of Materials Science and Engineering, Beihang University, Beijing 100191 (China); Qu, Jianmin, E-mail: j-qu@northwestern.edu [Department of Civil and Environmental Engineering, Department of Mechanical Engineering, Northwestern University, Evanston, Illinois 60208 (United States)

2015-05-28

This paper derives exact expressions of the isothermal third order elastic constants (TOE) in crystalline solids in terms of the kinetic and potential energies of the system. These expressions reveal that the TOE constants consist of a Born component and a relaxation component. The Born component is simply the third derivative of the system's potential energy with respect to the deformation, while the relaxation component is related to the non-uniform rearrangements of the atoms when the system is subject to a macroscopic deformation. Further, based on the general expressions derived here, a direct (fluctuation) method of computing the isothermal TOE constants is developed. Numerical examples of using this fluctuation method are given to compute the TOE constants of single crystal iron.

DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

International Nuclear Information System (INIS)

Reshak, Ali H.; Jamal, Morteza

2012-01-01

Highlights: ► A new package for calculating elastic constants of orthorhombic structure is released. ► The package called ortho-elastic. ► It is compatible with [FP-(L)APW+lo] method implemented in WIEN2k code. ► Several orthorhombic structure compounds were used to test the new package. ► Elastic constants calculated using this package show good agreement with experiment. - Abstract: A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L)APW+lo] method implemented in WIEN2k code. Several orthorhombic structure compounds were used to test the new package. We found that the calculated elastic constants using the new package show better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative E ″ (ε) of polynomial fit E=E(ε) of energy vs strains at zero strain (ε=0), used to calculate the orthorhombic elastic constants.

A first-principles approach to finite temperature elastic constants

Energy Technology Data Exchange (ETDEWEB)

Wang, Y; Wang, J J; Zhang, H; Manga, V R; Shang, S L; Chen, L-Q; Liu, Z-K [Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)

2010-06-09

A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of thermal expansion. Its applications to elastic constants of Al, Cu, Ni, Mo, Ta, NiAl, and Ni{sub 3}Al from 0 K up to their respective melting points show excellent agreement between the predicted values and existing experimental measurements.

A first-principles approach to finite temperature elastic constants

International Nuclear Information System (INIS)

Wang, Y; Wang, J J; Zhang, H; Manga, V R; Shang, S L; Chen, L-Q; Liu, Z-K

2010-01-01

A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of thermal expansion. Its applications to elastic constants of Al, Cu, Ni, Mo, Ta, NiAl, and Ni 3 Al from 0 K up to their respective melting points show excellent agreement between the predicted values and existing experimental measurements.

Temperature dependence of bulk modulus and second-order elastic constants

International Nuclear Information System (INIS)

Singh, P.P.; Kumar, Munish

2004-01-01

A simple theoretical model is developed to investigate the temperature dependence of the bulk modulus and second order elastic constants. The method is based on the two different approaches viz. (i) the theory of thermal expansivity formulated by Suzuki, based on the Mie-Gruneisen equation of state, (ii) the theory of high-pressure-high-temperature equation of state formulated by Kumar, based on thermodynamic analysis. The results obtained for a number of crystals viz. NaCl, KCl, MgO and (Mg, Fe) 2 SiO 4 are discussed and compared with the experimental data. It is concluded that the Kumar formulation is far better that the Suzuki theory of thermal expansivity

Low-temperature monocrystal elastic constants of Fe-19Cr-10Ni

International Nuclear Information System (INIS)

Ledbetter, H.M.

1984-01-01

By a pulse-echo-overlap ultrasonic method, we determined the monocrystal elastic constants (C 11 , C 12 , C 44 ) of an Fe-19Cr-10Ni alloy between 295 and 4 K. In composition this laboratory alloy approximates a technological austenitic stainless steel: AISI 304. Many previous studies on polycrystalline steels found a low-temperature magnetic phase transition that affects physical properties, including elastic constants. At the transition, anomalies occur in all polycrystal elastic constants: Young's modulus, shear modulus, bulk modulus, and Poisson's ratio. The present study found that the transition, near 50 K, does not affect one monocrystal elastic constant: C 44 , the resistance to shear on a (100) plane in a [100]-type direction. We interpret this new observation from the viewpoint of a Born-type lattice model. Also, we comment about the relationship between the elastic-constant changes and the low-temperature magnetic state

Controlling elastic waves with small phononic crystals containing rigid inclusions

KAUST Repository

Peng, Pai

2014-05-01

We show that a two-dimensional elastic phononic crystal comprising rigid cylinders in a solid matrix possesses a large complete band gap below a cut-off frequency. A mechanical model reveals that the band gap is induced by negative effective mass density, which is affirmed by an effective medium theory based on field averaging. We demonstrate, by two examples, that such elastic phononic crystals can be utilized to design small devices to control low-frequency elastic waves. One example is a waveguide made of a two-layer anisotropic elastic phononic crystal, which can guide and bend elastic waves with wavelengths much larger than the size of the waveguide. The other example is the enhanced elastic transmission of a single-layer elastic phononic crystal loaded with solid inclusions. The effective mass density and reciprocal of the modulus of the single-layer elastic phononic crystal are simultaneously near zero. © CopyrightEPLA, 2014.

Translation-rotation coupling, phase transitions, and elastic phenomena in orientationally disordered crystals

International Nuclear Information System (INIS)

Lynden-Bell, R.M.; Michel, K.H.

1994-01-01

Many of the properties of orientationally disordered crystals are profoundly affected by the coupling (known as translation-rotation coupling) between translation displacements and molecular orientation. The consequences of translation-rotation coupling depend on molecular and crystal symmetry, and vary throughout the Brillouin zone. One result is an indirect coupling between the orientations of different molecules, which plays an important role in the order/disorder phase transition, especially in ionic orientationally disordered crystals. Translation-rotation coupling also leads to softening of elastic constants and affects phonon spectra. This article describes the theory of the coupling from the point of view of the microscopic Hamiltonian and the resulting Landau free energy. Considerable emphasis is placed on the restrictions due to symmetry as these are universal and can be used to help one's qualitative understanding of experimental observations. The application of the theory to phase transitions is described. The softening of elastic constants is discussed and shown to be universal. However, anomalies associated with the order/disorder phase transition are shown to be restricted to cases in which the symmetry of the order parameter satisfies certain conditions. Dynamic effects on phonon spectra are described and finally the recently observed dielectric behavior of ammonium compounds is discussed. Throughout the article examples from published experiments are used to illustrate the application of the theory including well known examples such as the alkali metal cyanides and more recently discovered orientationally disordered crystals such as the fullerite, C 60

Estimation of effective elastic constants for grid plate

International Nuclear Information System (INIS)

Shibanuma, Kiyoshi; Kuriyama, Masaaki; Okumura, Yoshikazu

1980-07-01

This article contains a method of estimation for the effective elastic constants of a grid plate, which is a flat perforated plate with pipes for cooling. The elastic constants of the grid plate are formulated for two symmetric axes. In the case of using OFCu(E 0 = 12500 kg/mm 2 , ν 0 = 0.34) as the material of the grid, the results are given as follows. E sub(L) = 3180 kg/mm 2 , E sub(T) = 3860 kg/mm 2 upsilon sub(LT) = 0.12, upsilon sub(TL) = 0.15 (author)

Damping of elastic waves in crystals with impurities

International Nuclear Information System (INIS)

Lemanov, V.V.; Petrov, A.V.; Akhmedzhanov, F.R.; Nasyrov, A.N.

1979-01-01

Elastic wave damping and thermal conductivity of NaCl-NaBr and Y 3 AL 5 O 12 crystals with Er impurity has been examined. The experimental results on a decrease in elastic wave damping in such crystals are analyzed in the framework of the Ahiezer damping theory. The measurements were made in the frequency range of 300-1500 MHz in propagation of longitudinal and transverse elastic waves along the [100] and [110] directions. At 10 % concentration of erbium impurity the transverse wave damping decreases by a factor of three, and for longitudinal waves by a factor of two in NaBr:Cl crystals, and by approximately 10 and 30 % for NaBr:Cl and Y 3 Al 5 O 12 :Er crystals, respectively. In Y 3 Al 5 O 12 crystals, unlike NaCl-NaBr crystals, no noticeable anisotropy of damping is observed. The transVerse wave damping in impurity crystals has been shown to increase significantly with decreasing temperature and increasing the impurity concentration

Non-linear optical measurement of the twist elastic constant in thermotropic and DNA lyotropic chiral nematics.

Science.gov (United States)

Lucchetti, Liana; Fraccia, Tommaso P; Ciciulla, Fabrizio; Bellini, Tommaso

2017-07-10

Throughout the whole history of liquid crystals science, the balancing of intrinsic elasticity with coupling to external forces has been the key strategy for most application and investigation. While the coupling of the optical field to the nematic director is at the base of a wealth of thoroughly described optical effects, a significant variety of geometries and materials have not been considered yet. Here we show that by adopting a simple cell geometry and measuring the optically induced birefringence, we can readily extract the twist elastic coefficient K 22 of thermotropic and lyotropic chiral nematics (N*). The value of K 22 we obtain for chiral doped 5CB thermotropic N* well matches those reported in the literature. With this same strategy, we could determine for the first time K 22 of the N* phase of concentrated aqueous solutions of DNA oligomers, bypassing the limitations that so far prevented measuring the elastic constants of this class of liquid crystalline materials. The present study also enlightens the significant nonlinear optical response of DNA liquid crystals.

Temperature dependence of grain boundary free energy and elastic constants

International Nuclear Information System (INIS)

Foiles, Stephen M.

2010-01-01

This work explores the suggestion that the temperature dependence of the grain boundary free energy can be estimated from the temperature dependence of the elastic constants. The temperature-dependent elastic constants and free energy of a symmetric Σ79 tilt boundary are computed for an embedded atom method model of Ni. The grain boundary free energy scales with the product of the shear modulus times the lattice constant for temperatures up to about 0.75 the melting temperature.

Molecular dynamics simulations of Gay-Berne nematic liquid crystal: Elastic properties from direct correlation functions

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

Filtering of elastic waves by opal-based hypersonic crystal.

Science.gov (United States)

Salasyuk, Alexey S; Scherbakov, Alexey V; Yakovlev, Dmitri R; Akimov, Andrey V; Kaplyanskii, Alexander A; Kaplan, Saveliy F; Grudinkin, Sergey A; Nashchekin, Alexey V; Pevtsov, Alexander B; Golubev, Valery G; Berstermann, Thorsten; Brüggemann, Christian; Bombeck, Michael; Bayer, Manfred

2010-04-14

We report experiments in which high quality silica opal films are used as three-dimensional hypersonic crystals in the 10 GHz range. Controlled sintering of these structures leads to well-defined elastic bonding between the submicrometer-sized silica spheres, due to which a band structure for elastic waves is formed. The sonic crystal properties are studied by injection of a broadband elastic wave packet with a femtosecond laser. Depending on the elastic bonding strength, the band structure separates long-living surface acoustic waves with frequencies in the complete band gap from bulk waves with band frequencies that propagate into the crystal leading to a fast decay.

Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals.

Science.gov (United States)

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.

Elastic energy of liquid crystals in convex polyhedra

International Nuclear Information System (INIS)

Majumdar, A; Robbins, J M; Zyskin, M

2004-01-01

We consider nematic liquid crystals in a bounded, convex polyhedron described by a director field n(r) subject to tangent boundary conditions. We derive lower bounds for the one-constant elastic energy in terms of topological invariants. For a right rectangular prism and a large class of topologies, we derive upper bounds by introducing test configurations constructed from local conformal solutions of the Euler-Lagrange equation. The ratio of the upper and lower bounds depends only on the aspect ratios of the prism. As the aspect ratios are varied, the minimum-energy conformal state undergoes a sharp transition from being smooth to having singularities on the edges. (letter to the editor)

The elastic constants and anisotropy of superconducting MgCNi3 and CdCNi3 under different pressure

KAUST Repository

Feng, Huifang

2013-11-23

The second-order elastic constants (SOECs) and third-order elastic constants (TOECs) of MgCNi3 and CdCNi3 are presented by using first-principles methods combined with homogeneous deformation theory. The Voigt-Reuss-Hill (VRH) approximation are used to calculate the bulk modulus B, shear modulus G, averaged Young\\'s modulus E and Poisson\\'s ratio ν for polycrystals and these effective modulus are consistent with the experiments. The SOECs under different pressure of MgCNi3 and CdCNi3 are also obtained based on the TOECs. Furthermore, the Zener anisotropy factor, Chung-Buessem anisotropy index, and the universal anisotropy index are used to describe the anisotropy of MgCNi3 and CdCNi3. The anisotropy of Young\\'s modulus of single-crystal under different pressure is also presented. © 2013 Springer Science+Business Media New York.

Evaluating Bounds and Estimators for Constants of Random Polycrystals Composed of Orthotropic Elastic Materials

Energy Technology Data Exchange (ETDEWEB)

Berryman, J. G.

2012-03-01

While the well-known Voigt and Reuss (VR) bounds, and the Voigt-Reuss-Hill (VRH) elastic constant estimators for random polycrystals are all straightforwardly calculated once the elastic constants of anisotropic crystals are known, the Hashin-Shtrikman (HS) bounds and related self-consistent (SC) estimators for the same constants are, by comparison, more difficult to compute. Recent work has shown how to simplify (to some extent) these harder to compute HS bounds and SC estimators. An overview and analysis of a subsampling of these results is presented here with the main point being to show whether or not this extra work (i.e., in calculating both the HS bounds and the SC estimates) does provide added value since, in particular, the VRH estimators often do not fall within the HS bounds, while the SC estimators (for good reasons) have always been found to do so. The quantitative differences between the SC and the VRH estimators in the eight cases considered are often quite small however, being on the order of ±1%. These quantitative results hold true even though these polycrystal Voigt-Reuss-Hill estimators more typically (but not always) fall outside the Hashin-Shtrikman bounds, while the self-consistent estimators always fall inside (or on the boundaries of) these same bounds.

Elastic-constant systematics in f.c.c. metals, including lanthanides-actinides

Energy Technology Data Exchange (ETDEWEB)

Ledbetter, Hassel [Mechanical Engineering Department, University of Colorado, Boulder, Colorado 80309 (United States); Migliori, Albert [Los Alamos National Laboratory (E536), Los Alamos, New Mexico 87545 (United States)

2008-01-15

For f.c.c. metals, using Blackman's diagram of dimensionless elastic-constant ratios, we consider the systematics of physical properties and interatomic bonding. We focus especially on the lanthanides-actinides La, Ce, Yb, Th, U, Pu, those for which we know some monocrystal elastic constants. Their behavior differs from the other f.c.c. metals, and all except La show a negative Cauchy pressure, contrary to most f.c.c. metals, which show a positive Cauchy pressure. Among the lanthanides-actinides, {delta}-Pu stands apart, consistent with its many odd physical properties. Based on elastic-constant correlations, we suggest that {delta}-Pu possesses a strong s-electron interatomic-bonding component together with a covalent component. Elastically, {delta}-Pu shows properties similar to Yb. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

On the evaluation of temperature dependence of elastic constants of martensitic phases in shape memory alloys from resonant ultrasound spectroscopy studies

International Nuclear Information System (INIS)

Landa, Michal; Sedlak, Petr; Sittner, Petr; Seiner, Hanus; Heller, Ludek

2008-01-01

Elastic constants of austenite and martensite phases in shape memory alloys reflect fundamental thermodynamic properties of these materials-i.e. important physical information can be deduced not just from the values of the constants but, mainly from their temperature and stress dependencies. As regards to the parent austenite phase, such information is available in the literature for most of the known shape memory alloys. For the martensitic phases, however, only few reliable experimental data exist, due to the experimental difficulties with the preparation of martensite single crystals as well as due to the difficulties with the ultrasonic measurement of elastic properties of strongly anisotropic media with low symmetry. In this work, the temperature dependence of all elastic constants of cubic austenite and orthorhombic 2H martensite phases in Cu-Al-Ni alloy determined by resonance ultrasound spectroscopy (RUS) is reported. Experimental and theoretical improvements of the RUS method which had to be made to perform the successful measurements on strongly anisotropic and martensitic phases are discussed

Effect of elastic anisotropy of crystal grain on stress intensity factor

Energy Technology Data Exchange (ETDEWEB)

Kamaya, Masayuki [Inst. of Nuclear Safety System Inc., Mihama, Fukui (Japan)

2002-09-01

The stress intensity factor (SIF) is used widely for evaluating integrity of cracked components. Usually, the SIF obtained under isotropic elastic conditions is used for the evaluations. Although, macroscopic elastic behaviors of polycrystal materials can be considered isotropic, each crystal has anisotropic elastic properties. This implies that if the crack size is small and the influence of anisotropic elastic properties on the stress around cracks is significant, the SIF evaluated under anisotropic elastic conditions may differ from the SIF obtained under isotropic elastic conditions. In the present study, the effect of anisotropic elasticity on the SIF was evaluated by using the finite element analysis (FEA). First, the SIF of semi-circular cracks located in a single crystal was evaluated. It was found that the SIF is affected crystal orientation. Secondly, FEA using a polycrystal model was performed. It was found that the change in the SIF was caused by crack tip crystal orientation as well as the deformation constraint from neighboring crystals. Finally, the statistical tendency of change in the SIF caused by the anisotropic elastic properties and the relationship with crack size were examined. The influence of the local SIF on crack growth behavior is also discussed. (author)

Effect of elastic anisotropy of crystal grain on stress intensity factor

International Nuclear Information System (INIS)

Kamaya, Masayuki

2002-01-01

The stress intensity factor (SIF) is used widely for evaluating integrity of cracked components. Usually, the SIF obtained under isotropic elastic conditions is used for the evaluations. Although, macroscopic elastic behaviors of polycrystal materials can be considered isotropic, each crystal has anisotropic elastic properties. This implies that if the crack size is small and the influence of anisotropic elastic properties on the stress around cracks is significant, the SIF evaluated under anisotropic elastic conditions may differ from the SIF obtained under isotropic elastic conditions. In the present study, the effect of anisotropic elasticity on the SIF was evaluated by using the finite element analysis (FEA). First, the SIF of semi-circular cracks located in a single crystal was evaluated. It was found that the SIF is affected crystal orientation. Secondly, FEA using a polycrystal model was performed. It was found that the change in the SIF was caused by crack tip crystal orientation as well as the deformation constraint from neighboring crystals. Finally, the statistical tendency of change in the SIF caused by the anisotropic elastic properties and the relationship with crack size were examined. The influence of the local SIF on crack growth behavior is also discussed. (author)

Calculation of elastic constants of BCC transition metals: tight-binding recursion method

International Nuclear Information System (INIS)

Masuda, K.; Hamada, N.; Terakura, K.

1984-01-01

The elastic constants of BCC transition metals (Fe, Nb, Mo and W) are calculated by using the tight-binding d band and the Born-Mayer repulsive potential. Introducing a small distortion characteristic to C 44 (or C') elastic deformation and calculating the energy change up to second order in the atomic displacement, the shear elastic constants C 44 and C' are determined. The elastic constants C 11 and C 12 are then calculated by using the relations B=1/3(C 11 + 2C 12 ) and C'=1/2(C 11 -C 12 ), where B is the bulk modulus. In general, the agreement between the present results and the experimental values is satisfactory. The characteristic elasticity behaviour, i.e. the strong Nsub(d) (number of d electrons) dependence of the observed anisotropy factor A=C 44 /C', will also be discussed. (author)

Elastic properties of Cs{sub 2}HgBr{sub 4} and Cs{sub 2}CdBr{sub 4} crystals

Energy Technology Data Exchange (ETDEWEB)

Kityk, A.V.; Zadorozhna, A.V.; Shchur, Y.I.; Martynyuk-Lototska, Y.I.; Burak, Y.; Vlokh, O.G. [Institute of Physical Optics, Lvov (Ukraine)

1998-12-31

Using ultrasonic velocity measurements, all components of the elastic constant matrix C{sub ij} , elastic compliances matrix S{sub ij}, and linear compressibility constants matrix K{sub ij} of orthorhombic Cs{sub 2}HgBr{sub 4} and Cs{sub 2}CdBr{sub 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 16 refs., 1 tab. 8 figs. The URL for the electronic version of this article is http://www.publish.csiro.au/journals/ajp/electronic.html

Elasticity Constants of a Two-Phase Tungsten Thin Film

Directory of Open Access Journals (Sweden)

Mohamed Fares Slim

2018-05-01

Full Text Available The IET was used to determine the macroscopic elasticity constants of the multiphase coating. In order to determine the macroscopic elasticity constants of the film firstly, a critical assessment of Young’s modulus determination was done by comparing all the models proposed in the literature. The best model was identified and a study was performed to identify and quantify the most influent factors on the global uncertainty. Secondly, an enhanced formulation to determine the shear modulus of coating by IET was developed. The methodology was applied on a tungsten thin film deposited by DC magnetron sputtering.

Low-temperature phase transition in γ-glycine single crystal. Pyroelectric, piezoelectric, dielectric and elastic properties

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.

Abnormal Elasticity of Single-Crystal Magnesiosiderite across the Spin Transition in Earth's Lower Mantle

Science.gov (United States)

Fu, Suyu; Yang, Jing; Lin, Jung-Fu

2017-01-01

Brillouin light scattering and impulsive stimulated light scattering have been used to determine the full elastic constants of magnesiosiderite [(Mg0.35Fe0.65)CO3 ] up to 70 GPa at room temperature in a diamond-anvil cell. Drastic softening in C11 , C33 , C12 , and C13 elastic moduli associated with the compressive stress component and stiffening in C44 and C14 moduli associated with the shear stress component are observed to occur within the spin transition between ˜42.4 and ˜46.5 GPa . Negative values of C12 and C13 are also observed within the spin transition region. The Born criteria constants for the crystal remain positive within the spin transition, indicating that the mixed-spin state remains mechanically stable. Significant auxeticity can be related to the electronic spin transition-induced elastic anomalies based on the analysis of Poisson's ratio. These elastic anomalies are explained using a thermoelastic model for the rhombohedral system. Finally, we conclude that mixed-spin state ferromagnesite, which is potentially a major deep-carbon carrier, is expected to exhibit abnormal elasticity, including a negative Poisson's ratio of -0.6 and drastically reduced VP by 10%, in Earth's midlower mantle.

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

Thermal expansion and temperature variation of elastic constants of Li(H,D) and Na(H,D) systems

International Nuclear Information System (INIS)

Islam, A.K.M.A.; Hoque, M.T.

1994-11-01

An analysis of thermal expansion of Li(H,D) systems up to melting temperature has been performed using the theory of anharmonic lattice. The study has for the first time been extended to Na(H,D) systems where very little or no data are available. The calculated lattice constants of Li(H,D) systems show quite good agreement with experiment. The success of the present calculation with Li(H,D) and room temperature lattice constant data for Na(H,D) given an indication of the reliability of the computed lattice constants and thermal expansion coefficients for Na(H,D) systems. The study also allows us to predict the hitherto unknown lattice constants of Na(H,D) crystal at 0K. The temperature dependence of elastic constants for Li(H,D) systems has also been evaluated. Comparison with measurements shows the reliability of the present calculations. (author). 45 refs, 4 figs

Controlling elastic waves with small phononic crystals containing rigid inclusions

KAUST Repository

Peng, Pai; Qiu, Chunyin; Liu, Zhengyou; Wu, Ying

2014-01-01

waveguide made of a two-layer anisotropic elastic phononic crystal, which can guide and bend elastic waves with wavelengths much larger than the size of the waveguide. The other example is the enhanced elastic transmission of a single-layer elastic phononic

Surface acoustic waves and elastic constants of InN epilayers determined by Brillouin scattering

Energy Technology Data Exchange (ETDEWEB)

Jimenez-Rioboo, R.J.; Prieto, C. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, Madrid (Spain); Cusco, R.; Domenech-Amador, N.; Artus, L. [Institut Jaume Almera, Consell Superior d' Investigacions Cientifiques (CSIC), Lluis Sole i Sabaris s.n., Barcelona, Catalonia (Spain); Yamaguchi, T.; Nanishi, Y. [Faculty of Science and Engineering, Ritsumeikan University, Noji-Higashi, Kusatsu, Shiga (Japan)

2012-06-15

The surface acoustic wave velocity in InN has been experimentally determined by means of Brillouin scattering experiments on c - and m -face epilayers. From simulations based on the Green's function formalism we determine the shear elastic constants c{sub 66} and c{sub 44} and propose a complete set of elastic constants for wurtzite InN. The analysis of the sagittal and azimuthal dependence of the surface acoustic wave velocity indicates a slightly different elastic behavior of the m -face sample that basically affects the c{sub 44} elastic constant. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

First-principles elastic constants and phonons of delta-Pu

DEFF Research Database (Denmark)

Söderlind, P.; Landa, A.; Sadigh, B.

2004-01-01

Elastic constants and zone-boundary phonons of delta-plutonium have been calculated within the density-functional theory. The paramagnetic state of delta-Pu is modeled by disordered magnetism utilizing either the disordered local moment or the special quasirandom structure techniques. The anomalo......Elastic constants and zone-boundary phonons of delta-plutonium have been calculated within the density-functional theory. The paramagnetic state of delta-Pu is modeled by disordered magnetism utilizing either the disordered local moment or the special quasirandom structure techniques....... The anomalously soft C-' as well as a large anisotropy ratio (C-44/C-') of delta-Pu is reproduced by this theoretical model. Also the recently measured phonons for delta-Pu compare relatively well with their theoretical counterpart at the zone boundaries....

Stress field of a near-surface basal screw dislocation in elastically anisotropic hexagonal crystals

Directory of Open Access Journals (Sweden)

Valeri S. Harutyunyan

2017-11-01

Full Text Available In this study, we derive and analyze the analytical expressions for stress components of the dislocation elastic field induced by a near-surface basal screw dislocation in a semi-infinite elastically anisotropic material with hexagonal crystal lattice. The variation of above stress components depending on “free surface–dislocation” distance (i.e., free surface effect is studied by means of plotting the stress distribution maps for elastically anisotropic crystals of GaN and TiB2 that exhibit different degrees of elastic anisotropy. The dependence both of the image force on a screw dislocation and the force of interaction between two neighboring basal screw dislocations on the “free surface–dislocation” distance is analyzed as well. The influence of elastic anisotropy on the latter force is numerically analyzed for GaN and TiB2 and also for crystals of such highly elastically-anisotropic materials as Ti, Zn, Cd, and graphite. The comparatively stronger effect of the elastic anisotropy on dislocation-induced stress distribution quantified for TiB2 is attributed to the higher degree of elastic anisotropy of this compound in comparison to that of the GaN. For GaN and TiB2, the dislocation stress distribution maps are highly influenced by the free surface effect at “free surface–dislocation” distances roughly smaller than ≈15 and ≈50 nm, respectively. It is found that, for above indicated materials, the relative decrease of the force of interaction between near-surface screw dislocations due to free surface effect is in the order Ti > GaN > TiB2 > Zn > Cd > Graphite that results from increase of the specific shear anisotropy parameter in the reverse order Ti < GaN < TiB2 < Zn < Cd < Graphite. The results obtained in this study are also applicable to the case when a screw dislocation is situated in the “thin film–substrate” system at a (0001 basal interface between the film and substrate provided that the elastic constants

REDUCED ISOTROPIC CRYSTAL MODEL WITH RESPECT TO THE FOURTH-ORDER ELASTIC MODULI

Directory of Open Access Journals (Sweden)

O. Burlayenko

2018-04-01

Full Text Available Using a reduced isotropic crystal model the relationship between the fourth-order elastic moduli of an isotropic medium and the independent components of the fourth-order elastic moduli tensor of real crystals of various crystal systems is found. To calculate the coefficients of these relations, computer algebra systems Redberry and Mathematica for working with high order tensors in the symbolic and explicit form were used, in light of the overly complex computation. In an isotropic medium, there are four independent fourth order elastic moduli. This is due to the presence of four invariants for an eighth-rank tensor in the three-dimensional space, that has symmetries over the pairs of indices. As an example, the moduli of elasticity of an isotropic medium corresponding to certain crystals of cubic system are given (LiF, NaCl, MgO, CaF2. From the obtained results it can be seen that the reduced isotropic crystal model can be most effectively applied to high-symmetry crystal systems.

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)

The Elastic Constants Measurement of Metal Alloy by Using Ultrasonic Nondestructive Method at Different Temperature

Directory of Open Access Journals (Sweden)

Eryi Hu

2016-01-01

Full Text Available The ultrasonic nondestructive method is introduced into the elastic constants measurement of metal material. The extraction principle of Poisson’s ratio, elastic modulus, and shear modulus is deduced from the ultrasonic propagating equations with two kinds of vibration model of the elastic medium named ultrasonic longitudinal wave and transverse wave, respectively. The ultrasonic propagating velocity is measured by using the digital correlation technique between the ultrasonic original signal and the echo signal from the bottom surface, and then the elastic constants of the metal material are calculated. The feasibility of the correlation algorithm is verified by a simulation procedure. Finally, in order to obtain the stability of the elastic properties of different metal materials in a variable engineering application environment, the elastic constants of two kinds of metal materials in different temperature environment are measured by the proposed ultrasonic method.

Elastic constants of the C15 laves phase compound NbCr2

International Nuclear Information System (INIS)

Chu, F.; He, Y.; Thoma, D.J.; Mitchell, T.E.

1995-01-01

Elastic properties of a solid are important because they relate to various fundamental solid-state phenomena such as interatomic potentials, equations of state, and phonon spectra. Elastic properties are also linked thermodynamically with specific heat, thermal expansion, Debye temperature, and Gruneisen parameter. Most important, knowledge of elastic constants is essential for many practical applications related to the mechanical properties of a solid as well: load-deflection, thermoelastic stress, internal strain (residual stress), sound velocities, dislocation core structure, and fracture toughness. In order to understand better the physical properties and deformation behavior of the C15 compound NbCr 2 , the authors have studied its elastic properties in this paper. In Section 2, the experimental methods are described, including the preparation of the sample and the measurement of the elastic constants. In Section 3, the experimental results are presented and the implications of these experimental results are discussed. Conclusions are drawn in Section 4

Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

Science.gov (United States)

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.

Ultrasonic Determination of the Elastic Constants of Epoxy-natural Fiber Composites

Science.gov (United States)

Valencia, C. A. Meza; Pazos-Ospina, J. F.; Franco, E. E.; Ealo, Joao L.; Collazos-Burbano, D. A.; Garcia, G. F. Casanova

This paper shows the applications ultrasonic through-transmission technique to determine the elastic constants of two polymer-natural fiber composite materials with potential industrial application and economic and environmental advantages. The transversely isotropic coconut-epoxy and fique-epoxy samples were analyzed using an experimental setup which allows the sample to be rotated with respect to transducers faces and measures the time-of-flight at different angles of incidence. Then, the elastic properties of the material were obtained by fitting the experimental data to the Christoffel equation. Results show a good agreement between the measured elastic constants and the values predicted by an analytical model. The velocities as a function of the incidence angle are reported and the effect of the natural fiber on the stiffness of the composite is discussed.

Nonlinear surface elastic modes in crystals

Science.gov (United States)

Gorentsveig, V. I.; Kivshar, Yu. S.; Kosevich, A. M.; Syrkin, E. S.

1990-03-01

The influence of nonlinearity on shear horizontal surface elastic waves in crystals is described on the basis of the effective nonlinear Schrödinger equation. It is shown that the corresponding solutions form a set of surface modes and the simplest mode coincides with the solution proposed by Mozhaev. The higher order modes have internal frequencies caused by the nonlinearity. All these modes decay in the crystal as uoexp(- z/ zo) atz≫ zo- u o-1 ( z is the distance from the crystal surface, uo the wave amplitude at the surface). The creation of the modes from a localized surface excitation has a threshold. The stability of the modes is discussed.

Modeling of monolayer charge-stabilized colloidal crystals with static hexagonal crystal lattice

Science.gov (United States)

Nagatkin, A. N.; Dyshlovenko, P. E.

2018-01-01

The mathematical model of monolayer colloidal crystals of charged hard spheres in liquid electrolyte is proposed. The particles in the monolayer are arranged into the two-dimensional hexagonal crystal lattice. The model enables finding elastic constants of the crystals from the stress-strain dependencies. The model is based on the nonlinear Poisson-Boltzmann differential equation. The Poisson-Boltzmann equation is solved numerically by the finite element method for any spatial configuration. The model has five geometrical and electrical parameters. The model is used to study the crystal with particles comparable in size with the Debye length of the electrolyte. The first- and second-order elastic constants are found for a broad range of densities. The model crystal turns out to be stable relative to small uniform stretching and shearing. It is also demonstrated that the Cauchy relation is not fulfilled in the crystal. This means that the pair effective interaction of any kind is not sufficient to proper model the elasticity of colloids within the one-component approach.

Crystal structure and elasticity of Al-bearing phase H under high pressure

Directory of Open Access Journals (Sweden)

Guiping Liu

2018-05-01

Full Text Available Al has significant effect on properties of minerals. We reported crystal structure and elasticity of phase H, an important potential water reservoir in the mantle, which contains different Al using first principles simulations for understanding the effect of Al on the phase H. The crystal and elastic properties of Al end-member phase H (Al2O4H2 are very different from Mg end-member (MgSiO4H2 phase H and two aluminous phase H (Mg0.875Si0.875Al0.25O4H2 (12.5at%Al and Mg0.75Si0.75Al0.5O4H2 (25at% Al. However differences between Mg end-member phase H and aluminous phase H are slight except for the O-H bond length and octahedron volume. Al located at different crystal positions (original Mg or Si position of aluminous phase H has different AlO6 octahedral volumes. For three Al-bearing phase H, bulk modulus (K, shear modulus (G, compressional wave velocity (Vp and shear wave velocity (Vs increase with increasing Al content. Under high pressure, density of phase H increases with increasing Al content. The Al content affects the symmetry of the phase H and then affects the density and elastic constants of phase H. The total ground energy of phase H also increases with increasing Al content. So an energy barrier for the formation of solid solution of phase H with δ-phase AlOOH is expected. However, if the phase H with δ-phase AlOOH solid solution does exit in the mantle, it may become an important component of the mantle or leads to a low velocity layer at the mantle.

Mining for elastic constants of intermetallics from the charge density landscape

Energy Technology Data Exchange (ETDEWEB)

Kong, Chang Sun; Broderick, Scott R. [Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 (United States); Jones, Travis E. [Molecular Theory Group, Colorado School of Mines, Golden, CO 80401 (United States); Loyola, Claudia [Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 (United States); Eberhart, Mark E. [Molecular Theory Group, Colorado School of Mines, Golden, CO 80401 (United States); Rajan, Krishna, E-mail: krajan@iastate.edu [Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 (United States)

2015-02-01

There is a significant challenge in designing new materials for targeted properties based on their electronic structure. While in principle this goal can be met using knowledge of the electron charge density, the relationships between the density and properties are largely unknown. To help overcome this problem we develop a quantitative structure–property relationship (QSPR) between the charge density and the elastic constants for B2 intermetallics. Using a combination of informatics techniques for screening all the potentially relevant charge density descriptors, we find that C{sub 11} and C{sub 44} are determined solely from the magnitude of the charge density at its critical points, while C{sub 12} is determined by the shape of the charge density at its critical points. From this reduced charge density selection space, we develop models for predicting the elastic constants of an expanded number of intermetallic systems, which we then use to predict the mechanical stability of new systems. Having reduced the descriptors necessary for modeling elastic constants, statistical learning approaches may then be used to predict the reduced knowledge-based required as a function of the constituent characteristics.

Measurement of elastic constants by simultaneously sensing longitudinal and shear waves as an overlapped signal

Energy Technology Data Exchange (ETDEWEB)

Seo, Ho Geon; Song, Dong Gi; Jhang, Kyoung Young [Hanyang University, Seoul (Korea, Republic of)

2016-04-15

Measurement of elastic constants is crucial for engineering aspects of predicting the behavior of materials under load as well as structural health monitoring of material degradation. Ultrasonic velocity measurement for material properties has been broadly used as a nondestructive evaluation method for material characterization. In particular, pulse-echo method has been extensively utilized as it is not only simple but also effective when only one side of the inspected objects is accessible. However, the conventional technique in this approach measures longitudinal and shear waves individually to obtain their velocities. This produces a set of two data for each measurement. This paper proposes a simultaneous sensing system of longitudinal waves and shear waves for elastic constant measurement. The proposed system senses both these waves simultaneously as a single overlapped signal, which is then analyzed to calculate both the ultrasonic velocities for obtaining elastic constants. Therefore, this system requires just half the number of data to obtain elastic constants compared to the conventional individual measurement. The results of the proposed simultaneous measurement had smaller standard deviations than those in the individual measurement. These results validate that the proposed approach improves the efficiency and reliability of ultrasonic elastic constant measurement by reducing the complexity of the measurement system, its operating procedures, and the number of data.

Measurement of elastic constants by simultaneously sensing longitudinal and shear waves as an overlapped signal

International Nuclear Information System (INIS)

Seo, Ho Geon; Song, Dong Gi; Jhang, Kyoung Young

2016-01-01

Measurement of elastic constants is crucial for engineering aspects of predicting the behavior of materials under load as well as structural health monitoring of material degradation. Ultrasonic velocity measurement for material properties has been broadly used as a nondestructive evaluation method for material characterization. In particular, pulse-echo method has been extensively utilized as it is not only simple but also effective when only one side of the inspected objects is accessible. However, the conventional technique in this approach measures longitudinal and shear waves individually to obtain their velocities. This produces a set of two data for each measurement. This paper proposes a simultaneous sensing system of longitudinal waves and shear waves for elastic constant measurement. The proposed system senses both these waves simultaneously as a single overlapped signal, which is then analyzed to calculate both the ultrasonic velocities for obtaining elastic constants. Therefore, this system requires just half the number of data to obtain elastic constants compared to the conventional individual measurement. The results of the proposed simultaneous measurement had smaller standard deviations than those in the individual measurement. These results validate that the proposed approach improves the efficiency and reliability of ultrasonic elastic constant measurement by reducing the complexity of the measurement system, its operating procedures, and the number of data

Soft Elasticity in Main Chain Liquid Crystal Elastomers

Directory of Open Access Journals (Sweden)

Anselm C. Griffin

2013-06-01

Full Text Available Main chain liquid crystal elastomers exhibit several interesting phenomena, such as three different regimes of elastic response, unconventional stress-strain relationship in one of these regimes, and the shape memory effect. Investigations are beginning to reveal relationships between their macroscopic behavior and the nature of domain structure, microscopic smectic phase structure, relaxation mechanism, and sample history. These aspects of liquid crystal elastomers are briefly reviewed followed by a summary of the results of recent elastic and high-resolution X-ray diffraction studies of the shape memory effect and the dynamics of the formation of the smectic-C chevron-like layer structure. A possible route to realizing auxetic effect at molecular level is also discussed.

Optimal determination of the elastic constants of woven 2D SiC/SiC composite materials

International Nuclear Information System (INIS)

Mouchtachi, A; Guerjouma, R El; Baboux, J C; Rouby, D; Bouami, D

2004-01-01

For homogeneous materials, the ultrasonic immersion method, associated with a numerical optimization process mostly based on Newton's algorithm, allows the determination of elastic constants for various synthetic and natural composite materials. Nevertheless, a principal limitation of the existing optimization procedure occurs when the considered material is at the limit of the homogeneous hypothesis. Such is the case of the woven bidirectional SiC matrix and SiC fibre composite material. In this study, we have developed two numerical methods for the determination of the elastic constants of the 2D SiC/SiC composite material (2D SiC/SiC). The first one is based on Newton's algorithm: the elastic constants are obtained by minimizing the square deviation between experimental and calculated velocities. The second method is based on the Levenberg-Marquardt algorithm. We show that these algorithms give the same results in the case of homogeneous anisotropic composite materials. For the 2D SiC/SiC composite material, the two methods, using the same measured velocities, give different sets of elastic constants. We then note that the Levenberg-Marquardt algorithm enables a better convergence towards a global set of elastic constants in good agreement with the elastic properties, which can be measured using classical quasi-static methods

Quantification of photoinduced bending of dynamic molecular crystals: from macroscopic strain to kinetic constants and activation energies.

Science.gov (United States)

Chizhik, Stanislav; Sidelnikov, Anatoly; Zakharov, Boris; Naumov, Panče; Boldyreva, Elena

2018-02-28

Photomechanically reconfigurable elastic single crystals are the key elements for contactless, timely controllable and spatially resolved transduction of light into work from the nanoscale to the macroscale. The deformation in such single-crystal actuators is observed and usually attributed to anisotropy in their structure induced by the external stimulus. Yet, the actual intrinsic and external factors that affect the mechanical response remain poorly understood, and the lack of rigorous models stands as the main impediment towards benchmarking of these materials against each other and with much better developed soft actuators based on polymers, liquid crystals and elastomers. Here, experimental approaches for precise measurement of macroscopic strain in a single crystal bent by means of a solid-state transformation induced by light are developed and used to extract the related temperature-dependent kinetic parameters. The experimental results are compared against an overarching mathematical model based on the combined consideration of light transport, chemical transformation and elastic deformation that does not require fitting of any empirical information. It is demonstrated that for a thermally reversible photoreactive bending crystal, the kinetic constants of the forward (photochemical) reaction and the reverse (thermal) reaction, as well as their temperature dependence, can be extracted with high accuracy. The improved kinematic model of crystal bending takes into account the feedback effect, which is often neglected but becomes increasingly important at the late stages of the photochemical reaction in a single crystal. The results provide the most rigorous and exact mathematical description of photoinduced bending of a single crystal to date.

Dynamic measurements of the elastic constants of glass wool

DEFF Research Database (Denmark)

Tarnow, Viggo

2005-01-01

. But a new mechanical design, which reduces mechanical resonance, is described. The measurements were carried out in atmospheric air at normal pressure, and this causes an oscillatory airflow in the sample. To obtain the elastic constants, the influence of the airflow was subtracted from the data by a new...

Characterizing full matrix constants of piezoelectric single crystals with strong anisotropy using two samples

Science.gov (United States)

Tang, Liguo; Zhang, Yang; Cao, Wenwu

2016-10-01

Although the self-consistency of the full matrix material constants of a piezoelectric sample obtained by the resonant ultrasonic spectroscopy technique can be guaranteed because all constants come from the same sample, it is a great challenge to determine the constants of a piezoelectric sample with strong anisotropy because it might not be possible to identify enough resonance modes from the resonance spectrum. To overcome this difficulty, we developed a strategy to use two samples of similar geometries to increase the number of easy identifiable modes. Unlike the IEEE resonance methods, sample-to-sample variation here is negligible because the two samples have almost the same dimensions, cut from the same specimen and poled under the same conditions. Using this method, we have measured the full matrix constants of a [011]c poled 0.71Pb(Mg1/3Nb2/3)O3-0.29PbTiO3 single crystal, which has 17 independent constants. The self-consistency of the obtained results is checked by comparing the calculated elastic stiffness constants c33 D , c44 D , and c55 D with those directly measured ones using the ultrasonic pulse-echo method.

Three-body interactions and the elastic constants of hcp solid 4He

Science.gov (United States)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-09-01

The effect of three-body interactions on the elastic properties of hexagonal close packed solid 4He is investigated using variational path integral (VPI) Monte Carlo simulations. The solid's nonzero elastic constants are calculated, at T = 0 K and for a range of molar volumes from 7.88 cm3/mol to 20.78 cm3/mol, from the bulk modulus and the three pure shear constants C0, C66, and C44. Three-body interactions are accounted for using our recently reported perturbative treatment based on the nonadditive three-body potential of Cencek et al. Previous studies have attempted to account for the effect of three-body interactions on the elastic properties of solid 4He; however, these calculations have treated zero point motions using either the Einstein or Debye approximations, which are insufficient in the molar volume range where solid 4He is characterized as a quantum solid. Our VPI calculations allow for a more accurate treatment of the zero point motions which include atomic correlation. From these calculations, we find that agreement with the experimental bulk modulus is significantly improved when three-body interactions are considered. In addition, three-body interactions result in non-negligible differences in the calculated pure shear constants and nonzero elastic constants, particularly at higher densities, where differences of up to 26.5% are observed when three-body interactions are included. We compare to the available experimental data and find that our results are generally in as good or better agreement with experiment as previous theoretical investigations.

Piezooptical constants of Rochelle salt crystals

OpenAIRE

V.Yo. Stadnyk; M.O. Romanyuk; V.Yu. Kurlyak; V.F.Vachulovych

2000-01-01

The influence of uniaxial mechanical pressure applied along the principal axes and the corresponding bisectors on the birefringent properties of Rochelle salt (RS) crystals are studied. The temperature (77-300 K) and spectral (300-700 nm) dependencies of the effective and absolute piezooptical constants of the RS crystals are calculated. The intercept of dispersion curves of is revealed in the region of the birefringence sign inversion. This testifies that the anizotropy of the piezooptical ...

Proposal for Ultrasonic Technique for evaluation elastic constants in UO2 pellets

International Nuclear Information System (INIS)

Lopes, Alessandra Susanne Viana Ragone; Baroni, Douglas Brandao; Bittencourt, Marcelo de Siqueira Queiroz; Souza, Mauro Carlos Lopes

2015-01-01

Pellets of uranium dioxide are used as fuel in nuclear power reactors, in which are exposed to high thermal gradients. This high energy will initiate fusion in the central part of the pellet. The expansion of the uranium dioxide pellets, resulting from fission products, can cause fissures or cracks, therefore, the study of their behavior is important. This work aims to develop and propose an ultrasonic technique to evaluate the elastic constants of UO 2 pellets. However, because of the difficulties in handling nuclear material, we proposed an initial study of alumina specimens. Alumina pellets are also ceramic material and their porosity and dimensions are in the similar range of dioxide uranium pellets. They also are used as thermal insulation in the fuel rods, operating under the same conditions. They were fabricated and used in two different sets of 10 alumina pellets with densities of 92% and 96%. The developed ultrasonic technique evaluates the traveling time of ultrasonic waves, longitudinal and transverse, and correlates the observed time and the elastic constants of the materials. Equations relating the speed of the ultrasonic wave to the elastic modulus, shear modulus and Poisson's ratio have led to these elastic constants, with graphics of correlation that showed excellent agreement with the literature available for Alumina. In view of the results and the ease of implementation of this technique, we believe that it may easily be used for dioxide uranium pellets, justifying further studies for that application. (author)

X-ray elastic constants in textured Zr-base materials

International Nuclear Information System (INIS)

Ortiz, M.; Pochettino, A.A.; Lebrun, J.L.; Maeder, G.

1993-01-01

A general method for the calculation of the X-ray elastic constants (XREC) for textured hexagonal close-packed (hcp) materials was developed by using the orientation distribution function (ODF) and the Reuss hypothesis. This method was applied to textured zirconium (Zr) sheets and zircaloy 4 (Zry 4) extruded tubes. For these samples, where the elastic anisotropy is not very strong, an 'isotropic approximation' method is proposed using the ODF data. In that case, the classical XREC 1/2S 2 and S, values are calculated and experimentally verified for (10 bar 14) diffracting planes. Theoretical XREC values are also given for different (hkil) that could be chosen according to the experimental conditions, considering texture effects on diffracting peak intensities

Temperature variation of higher-order elastic constants of MgO

Indian Academy of Sciences (India)

series of strains using Taylor's series expansion. The coefficients of quadratic, cu- ... as thermal expansion, specific heat at higher temperature, temperature variation of ultrasonic velocity and attenuation, .... such studies have an impression that linear variation of elastic constant is true. The experimental study shows that ...

The elastic constants and anisotropy of superconducting MgCNi3 and CdCNi3 under different pressure

KAUST Repository

Feng, Huifang; Wu, Xiaozhi; Gan, Liyong; Wang, Rui; Wei, Qunyi

2013-01-01

The second-order elastic constants (SOECs) and third-order elastic constants (TOECs) of MgCNi3 and CdCNi3 are presented by using first-principles methods combined with homogeneous deformation theory. The Voigt-Reuss-Hill (VRH) approximation are used

Investigation on the elastic properties of Gd-Sc-Al garnet by the Mandelstam-Brillouin light scattering method

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

Estimation of parameters of constant elasticity of substitution production functional model

Science.gov (United States)

Mahaboob, B.; Venkateswarlu, B.; Sankar, J. Ravi

2017-11-01

Nonlinear model building has become an increasing important powerful tool in mathematical economics. In recent years the popularity of applications of nonlinear models has dramatically been rising up. Several researchers in econometrics are very often interested in the inferential aspects of nonlinear regression models [6]. The present research study gives a distinct method of estimation of more complicated and highly nonlinear model viz Constant Elasticity of Substitution (CES) production functional model. Henningen et.al [5] proposed three solutions to avoid serious problems when estimating CES functions in 2012 and they are i) removing discontinuities by using the limits of the CES function and its derivative. ii) Circumventing large rounding errors by local linear approximations iii) Handling ill-behaved objective functions by a multi-dimensional grid search. Joel Chongeh et.al [7] discussed the estimation of the impact of capital and labour inputs to the gris output agri-food products using constant elasticity of substitution production function in Tanzanian context. Pol Antras [8] presented new estimates of the elasticity of substitution between capital and labour using data from the private sector of the U.S. economy for the period 1948-1998.

Influence of quantum confinement on the carrier contribution to the elastic constants in quantum confined heavily doped non-linear optical and optoelectronic materials: simplified theory and the suggestion for experimental determination

International Nuclear Information System (INIS)

Baruah, D; Choudhury, S; Singh, K M; Ghatak, K P

2007-01-01

In this paper we study the carrier contribution to elastic constants in quantum confined heavily doped non-linear optical compounds on the basis of a newly formulated electron dispersion law taking into account the anisotropies of the effective electron masses and spin orbit splitting constants together with the proper inclusion of the crystal field splitting in the Hamiltonian within the framework of k.p formalism. All the results of heavily doped three, and two models of Kane for heavily doped III-V materials form special cases of our generalized analysis. It has been found, taking different heavily doped quantum confined materials that, the carrier contribution to the elastic constants increases with increase in electron statistics and decrease in film thickness in ladder like manners for all types of quantum confinements with different numerical values which are totally dependent on the energy band constants. The said contribution is greatest in quantum dots and least in quantum wells together with the fact the heavy doping enhances the said contributions for all types of quantum confined materials. We have suggested an experimental method of determining the carrier contribution to the elastic constants in nanostructured materials having arbitrary band structures

Diffraction plane dependency of elastic constants in ferritic steel in neutron stress measurement

International Nuclear Information System (INIS)

Hayashi, M.; Ishiwata, M.; Minakawa, N.; Funahashi, S.

1993-01-01

Neutron diffraction measurements have been made to investigate the elastic properties of the ferritic steel obtained from socket weld. The Kroner elastic model is found to account for the [hkl]-dependence of Young's modulus and Poisson's ratio in the material. Maps of residual stress are later to be made by measuring lattice strain from shifts in the (112) diffraction peak, for which the diffraction elastic constants the herein found to be E=243±5GPa and ν=0.28±0.01. (author)

Coulomb-like elastic interaction induced by symmetry breaking in nematic liquid crystal colloids.

Science.gov (United States)

Lee, Beom-Kyu; Kim, Sung-Jo; Kim, Jong-Hyun; Lev, Bohdan

2017-11-21

It is generally thought that colloidal particles in a nematic liquid crystal do not generate the first multipole term called deformation elastic charge as it violates the mechanical equilibrium. Here, we demonstrate theoretically and experimentally that this is not the case, and deformation elastic charges, as well as dipoles and quadrupoles, can be induced through anisotropic boundary conditions. We report the first direct observation of Coulomb-like elastic interactions between colloidal particles in a nematic liquid crystal. The behaviour of two spherical colloidal particles with asymmetric anchoring conditions induced by asymmetric alignment is investigated experimentally; the interaction of two particles located at the boundary of twist and parallel aligned regions is observed. We demonstrate that such particles produce deformation elastic charges and interact by Coulomb-like interactions.

Structural, electronic and elastic properties of potassium hexatitanate crystal from first-principles calculations

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.

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)

Geometric methods in the elastic theory of membranes in liquid crystal phases

CERN Document Server

Ji Xing Liu; Yu Zhang Xie

1999-01-01

This book contains a comprehensive description of the mechanical equilibrium and deformation of membranes as a surface problem in differential geometry. Following the pioneering work by W Helfrich, the fluid membrane is seen as a nematic or smectic - A liquid crystal film and its elastic energy form is deduced exactly from the curvature elastic theory of the liquid crystals. With surface variation the minimization of the energy at fixed osmotical pressure and surface tension gives a completely new surface equation in geometry that involves potential interest in mathematics. The investigations

Stresses and elastic constants of crystalline sodium, from molecular dynamics

International Nuclear Information System (INIS)

Schiferl, S.K.

1985-02-01

The stresses and the elastic constants of bcc sodium are calculated by molecular dynamics (MD) for temperatures to T = 340K. The total adiabatic potential of a system of sodium atoms is represented by pseudopotential model. The resulting expression has two terms: a large, strictly volume-dependent potential, plus a sum over ion pairs of a small, volume-dependent two-body potential. The stresses and the elastic constants are given as strain derivatives of the Helmholtz free energy. The resulting expressions involve canonical ensemble averages (and fluctuation averages) of the position and volume derivatives of the potential. An ensemble correction relates the results to MD equilibrium averages. Evaluation of the potential and its derivatives requires the calculation of integrals with infinite upper limits of integration, and integrand singularities. Methods for calculating these integrals and estimating the effects of integration errors are developed. A method is given for choosing initial conditions that relax quickly to a desired equilibrium state. Statistical methods developed earlier for MD data are extended to evaluate uncertainties in fluctuation averages, and to test for symmetry. 45 refs., 10 figs., 4 tabs

The effect of athermal and isothermal omega phase particles on elasticity of beta-Ti single crystals

Czech Academy of Sciences Publication Activity Database

Nejezchlebová, J.; Janovská, Michaela; Seiner, Hanuš; Sedlák, Petr; Landa, Michal; Šmilauerová, J.; Stráský, J.; Harcuba, P.; Janeček, M.

2016-01-01

Roč. 110, May (2016), s. 185-191 ISSN 1359-6454 R&D Projects: GA ČR GB14-36566G Institutional support: RVO:61388998 Keywords : titanium alloys * omega phase * elastic constants * single crystals * resonant ultrasound spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 5.301, year: 2016 http://ac.els-cdn.com/S1359645416301860/1-s2.0-S1359645416301860-main.pdf?_tid=dca8c8e6-017d-11e6-8121-00000aab0f27&acdnat=1460555256_4439abe9d4826c07f29d02804351d7be

Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics

Directory of Open Access Journals (Sweden)

Dániel Kozma

2012-01-01

Full Text Available Atomistic simulation of crystal growth can be decomposed into two steps: the determination of the microscopic rate constants and a mesoscopic kinetic Monte Carlo simulation. We proposed a method to determine kinetic rate constants of crystal growth. We performed classical molecular dynamics on the equilibrium liquid/crystal interface of argon. Metadynamics was used to explore the free energy surface of crystal growth. A crystalline atom was selected at the interface, and it was displaced to the liquid phase by adding repulsive Gaussian potentials. The activation free energy of this process was calculated as the maximal potential energy density of the Gaussian potentials. We calculated the rate constants at different interfacial structures using the transition state theory. In order to mimic real crystallization, we applied a temperature difference in the calculations of the two opposite rate constants, and they were applied in kinetic Monte Carlo simulation. The novelty of our technique is that it can be used for slow crystallization processes, while the simple following of trajectories can be applied only for fast reactions. Our method is a possibility for determination of elementary rate constants of crystal growth that seems to be necessary for the long-time goal of computer-aided crystal design.

Identification of elastic, dielectric, and piezoelectric constants in piezoceramic disks.

Science.gov (United States)

Perez, Nicolas; Andrade, Marco A B; Buiochi, Flavio; Adamowski, Julio C

2010-12-01

Three-dimensional modeling of piezoelectric devices requires a precise knowledge of piezoelectric material parameters. The commonly used piezoelectric materials belong to the 6mm symmetry class, which have ten independent constants. In this work, a methodology to obtain precise material constants over a wide frequency band through finite element analysis of a piezoceramic disk is presented. Given an experimental electrical impedance curve and a first estimate for the piezoelectric material properties, the objective is to find the material properties that minimize the difference between the electrical impedance calculated by the finite element method and that obtained experimentally by an electrical impedance analyzer. The methodology consists of four basic steps: experimental measurement, identification of vibration modes and their sensitivity to material constants, a preliminary identification algorithm, and final refinement of the material constants using an optimization algorithm. The application of the methodology is exemplified using a hard lead zirconate titanate piezoceramic. The same methodology is applied to a soft piezoceramic. The errors in the identification of each parameter are statistically estimated in both cases, and are less than 0.6% for elastic constants, and less than 6.3% for dielectric and piezoelectric constants.

Modelling and simulation of multi-phase effects on X-ray elasticity constants

CERN Document Server

Freour, S; Guillen, R; François, M X

2003-01-01

This paper deals with the calculation of X-ray Elasticity Constants (XEC) of phases embedded in multi-phase polycrystals. A three scales (macroscopic, pseudo-macroscopic, mesoscopic) model based on the classical self-consistent formalism is developed in order to analyse multi-phase effects on XEC values. Simulations are performed for cubic or hexagonal crystallographic structure phases embedded in several two-phases materials. In fact, it is demonstrated that XEC vary with the macroscopic stiffness of the whole polycrystal. In consequence, the constants of one particular phase depend on the elastic behaviour and the volume fraction of all the phases constituting the material. Now, XEC play a leading role in pseudo-macroscopic stresses determination by X-Ray Diffraction (XRD) methods. In this work, a quantitative analysis of the multi-phase effects on stresses determination by XRD methods was performed. Numerical results will be compared and discussed. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

Elastic constants of the hard disc system in the self-consistent free volume approximation

International Nuclear Information System (INIS)

Wojciechowski, K.W.

1990-09-01

Elastic moduli of the two dimensional hard disc crystal are determined exactly within the Kirkwood self-consistent free volume approximation and compared with the Monte Carlo simulation results. (author). 22 refs, 1 fig., 1 tab

The modified Black-Scholes model via constant elasticity of variance for stock options valuation

Science.gov (United States)

Edeki, S. O.; Owoloko, E. A.; Ugbebor, O. O.

2016-02-01

In this paper, the classical Black-Scholes option pricing model is visited. We present a modified version of the Black-Scholes model via the application of the constant elasticity of variance model (CEVM); in this case, the volatility of the stock price is shown to be a non-constant function unlike the assumption of the classical Black-Scholes model.

2D director calculation for liquid crystal optical phased array

International Nuclear Information System (INIS)

Xu, L; Zhang, J; Wu, L Y

2005-01-01

A practical numerical model for a liquid crystal cell is set up based on the geometrical structure of liquid crystal optical phased arrays. Model parameters include width and space of electrodes, thickness of liquid crystal layer, alignment layers and glass substrates, pre-tilted angles, dielectric constants, elastic constants and so on. According to electrostatic field theory and Frank-Oseen elastic continuum theory, 2D electric potential distribution and 2D director distribution are calculated by means of the finite difference method on non-uniform grids. The influence of cell sizes on director distribution is analyzed. The fringe field effect between electrodes is also discussed

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg{sub 2}SiO{sub 4} forsterite

Energy Technology Data Exchange (ETDEWEB)

Erba, A., E-mail: alessandro.erba@unito.it; Dovesi, R. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Maul, J. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Laboratório de Combustíveis e Materiais, INCTMN-UFPB, Universidade Federal da Paraíba, CEP 58051-900 João Pessoa, PB (Brazil); De La Pierre, M. [Nanochemistry Research Institute, Curtin Institute for Computation, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia)

2015-05-28

We report accurate ab initio theoretical predictions of the elastic, seismic, and structural anisotropy of the orthorhombic Mg{sub 2}SiO{sub 4} forsterite crystal at high pressures (up to 20 GPa) and temperatures (up to its melting point, 2163 K), which constitute earth’s upper mantle conditions. Single-crystal elastic stiffness constants are evaluated up to 20 GPa and their first- and second-order pressure derivatives reported. Christoffel’s equation is solved at several pressures: directional seismic wave velocities and related properties (azimuthal and polarization seismic anisotropies) discussed. Thermal structural and average elastic properties, as computed within the quasi-harmonic approximation of the lattice potential, are predicted at high pressures and temperatures: directional thermal expansion coefficients, first- and second-order pressure derivatives of the isothermal bulk modulus, and P-V-T equation-of-state. The effect on computed properties of five different functionals, belonging to three different classes of approximations, of the density functional theory is explicitly investigated.

Phononic Crystal Waveguide Transducers for Nonlinear Elastic Wave Sensing.

Science.gov (United States)

Ciampa, Francesco; Mankar, Akash; Marini, Andrea

2017-11-07

Second harmonic generation is one of the most sensitive and reliable nonlinear elastic signatures for micro-damage assessment. However, its detection requires powerful amplification systems generating fictitious harmonics that are difficult to discern from pure nonlinear elastic effects. Current state-of-the-art nonlinear ultrasonic methods still involve impractical solutions such as cumbersome signal calibration processes and substantial modifications of the test component in order to create material-based tunable harmonic filters. Here we propose and demonstrate a valid and sensible alternative strategy involving the development of an ultrasonic phononic crystal waveguide transducer that exhibits both single and multiple frequency stop-bands filtering out fictitious second harmonic frequencies. Remarkably, such a sensing device can be easily fabricated and integrated on the surface of the test structure without altering its mechanical and geometrical properties. The design of the phononic crystal structure is supported by a perturbative theoretical model predicting the frequency band-gaps of periodic plates with sinusoidal corrugation. We find our theoretical findings in excellent agreement with experimental testing revealing that the proposed phononic crystal waveguide transducer successfully attenuates second harmonics caused by the ultrasonic equipment, thus demonstrating its wide range of potential applications for acousto/ultrasonic material damage inspection.

Elastic softness of hybrid lead halide perovskites

KAUST Repository

Ferreira, A. C.; Lé toublon, A.; Paofai, S.; Raymond, S.; Ecolivet, C.; Rufflé , B.; Cordier, S.; Katan, C.; Saidaminov, Makhsud I.; Zhumekenov, A. A.; Bakr, Osman; Even, J.; Bourges, Ph.

2018-01-01

scattering, low frequency acoustic phonons in four different hybrid perovskite single crystals: MAPbBr3, FAPbBr3, MAPbI3 and α-FAPbI3 (MA: methylammonium, FA: formamidinium). We report a complete set of elastic constants caracterized by a very soft shear

Conical refraction of elastic waves in absorbing crystals

International Nuclear Information System (INIS)

Alshits, V. I.; Lyubimov, V. N.

2011-01-01

The absorption-induced acoustic-axis splitting in a viscoelastic crystal with an arbitrary anisotropy is considered. It is shown that after “switching on” absorption, the linear vector polarization field in the vicinity of the initial degeneracy point having an orientation singularity with the Poincaré index n = ±1/2, transforms to a planar distribution of ellipses with two singularities n = ±1/4 corresponding to new axes. The local geometry of the slowness surface of elastic waves is studied in the vicinity of new degeneracy points and a self-intersection line connecting them. The absorption-induced transformation of the classical picture of conical refraction is studied. The ellipticity of waves at the edge of the self-intersection wedge in a narrow interval of propagation directions drastically changes from circular at the wedge ends to linear in the middle of the wedge. For the wave normal directed to an arbitrary point of this wedge, during movement of the displacement vector over the corresponding polarization ellipse, the wave ray velocity s runs over the same cone describing refraction in a crystal without absorption. In this case, the end of the vector moves along a universal ellipse whose plane is orthogonal to the acoustic axis for zero absorption. The areal velocity of this movement differs from the angular velocity of the displacement vector on the polarization ellipse only by a constant factor, being delayed by π/2 in phase. When the wave normal is localized at the edge of the wedge in its central region, the movement of vector s along the universal ellipse becomes drastically nonuniform and the refraction transforms from conical to wedge-like.

First-principles calculations of the elastic constants of the cubic, orthorhombic and hexagonal phases of BaF{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Nyawere, P.W.O., E-mail: otienop98@yahoo.ca [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Department of Computing, Kabarak University, P.O. - Private Bag - 20157 Kabarak (Kenya); The Abdus Salam International Centre for Theoretical Physics, Trieste (Italy); Makau, N.W., E-mail: wanimak@yahoo.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Amolo, G.O., E-mail: georgeamolo862@gmail.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya)

2014-02-01

All the elastic constants of cubic, orthorhombic and hexagonal phases of BaF{sub 2} have been calculated using first principles methods. We have employed density-functional theory within generalized gradient approximation (GGA) using a plane-wave pseudopotentials method and a plane-wave basis set. The calculated elastic constant values for a cubic phase compare well with recent theoretical and experimental calculations. The bulk modulus derived from the elastic constant calculations of orthorhombic phase of BaF{sub 2} is 94.5 GPa and those of hexagonal phase is 161 GPa. These values are in good agreement with experimental data available. Stability of these phases of BaF{sub 2} is also estimated in different crystallographic directions.

Crystal anharmonicity in Li(H,D) and Na(H,D) systems

International Nuclear Information System (INIS)

Islam, A.K.M.A.; Haque, E.; Azad, A.S.

1993-05-01

The reliability of our recently developed potential model is tested by extending the study to various anharmonic properties, e.g., third order elastic constants, fourth order elastic constants, Grueneisen parameters, and the pressure derivatives of second order elastic constants of hydrides and deuterides of lithium and sodium. A comparison of the calculated properties with the available experimental results and other theoretical estimates shows the validity and reliability of the derived potential in the study of crystal anharmonicities also. (author). 43 refs, 2 figs, 4 tabs

Elasticity of methane hydrate phases at high pressure

Energy Technology Data Exchange (ETDEWEB)

Beam, Jennifer; Yang, Jing; Liu, Jin [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Liu, Chujie [Laboratory of Seismology and Physics of Earth’s Interior, School of Earth and Space Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Lin, Jung-Fu, E-mail: afu@jsg.utexas.edu [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Center for High Pressure Science and Advanced Technology Research (HPSTAR), Shanghai 201203 (China)

2016-04-21

Determination of the full elastic constants (c{sub ij}) of methane hydrates (MHs) at extreme pressure-temperature environments is essential to our understanding of the elastic, thermodynamic, and mechanical properties of methane in MH reservoirs on Earth and icy satellites in the solar system. Here, we have investigated the elastic properties of singe-crystal cubic MH-sI, hexagonal MH-II, and orthorhombic MH-III phases at high pressures in a diamond anvil cell. Brillouin light scattering measurements, together with complimentary equation of state (pressure-density) results from X-ray diffraction and methane site occupancies in MH from Raman spectroscopy, were used to derive elastic constants of MH-sI, MH-II, and MH-III phases at high pressures. Analysis of the elastic constants for MH-sI and MH-II showed intriguing similarities and differences between the phases′ compressional wave velocity anisotropy and shear wave velocity anisotropy. Our results show that these high-pressure MH phases can exhibit distinct elastic, thermodynamic, and mechanical properties at relevant environments of their respective natural reservoirs. These results provide new insight into the determination of how much methane exists in MH reservoirs on Earth and on icy satellites elsewhere in the solar system and put constraints on the pressure and temperature conditions of their environment.

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.

Science.gov (United States)

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.

Elastic constants and Debye temperature of wz-AlN and wz-GaN ...

Indian Academy of Sciences (India)

DOI: 10.1007/s12043-014-0785-7; ePublication: 5 September 2014. Abstract. First-principles calculations .... For calculating elastic stiffness constants, C11, C12, C13, C33 and C44, we have taken ..... 89, 5815 (2001). [2] G Chris, Van de Walle ...

Systematic study of the elastic properties of Mn3AC antiperovskite with A = Zn, Al, Ga, In, Tl, Ge and Sn

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.

Optimal determination of the elastic constants of composite materials from ultrasonic wave-speed measurements

Science.gov (United States)

Castagnède, Bernard; Jenkins, James T.; Sachse, Wolfgang; Baste, Stéphane

1990-03-01

A method is described to optimally determine the elastic constants of anisotropic solids from wave-speeds measurements in arbitrary nonprincipal planes. For such a problem, the characteristic equation is a degree-three polynomial which generally does not factorize. By developing and rearranging this polynomial, a nonlinear system of equations is obtained. The elastic constants are then recovered by minimizing a functional derived from this overdetermined system of equations. Calculations of the functional are given for two specific cases, i.e., the orthorhombic and the hexagonal symmetries. Some numerical results showing the efficiency of the algorithm are presented. A numerical method is also described for the recovery of the orientation of the principal acoustical axes. This problem is solved through a double-iterative numerical scheme. Numerical as well as experimental results are presented for a unidirectional composite material.

The Pricing of European Options Under the Constant Elasticity of Variance with Stochastic Volatility

Science.gov (United States)

Bock, Bounghun; Choi, Sun-Yong; Kim, Jeong-Hoon

This paper considers a hybrid risky asset price model given by a constant elasticity of variance multiplied by a stochastic volatility factor. A multiscale analysis leads to an asymptotic pricing formula for both European vanilla option and a Barrier option near the zero elasticity of variance. The accuracy of the approximation is provided in a rigorous manner. A numerical experiment for implied volatilities shows that the hybrid model improves some of the well-known models in view of fitting the data for different maturities.

Elastic properties

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

High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

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

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.)

Numerical study of liquid crystal elastomers by a mixed finite element method

KAUST Repository

LUO, C.; CALDERER, M. C.

2011-01-01

Liquid crystal elastomers present features not found in ordinary elastic materials, such as semi-soft elasticity and the related stripe domain phenomenon. In this paper, the two-dimensional Bladon-Terentjev-Warner model and the one-constant Oseen

Effect of reorientation of anisotropic point defects on relaxation of crystal elastic coefficients of high order

International Nuclear Information System (INIS)

Topchyan, I.I.; Dokhner, R.D.

1977-01-01

The effect of reorientation of anisotropic point defects in uniform fields of elastic stresses on the relaxation of the elastic coefficients of a crystal was investigated in the nonlinear elasticity theory approximation. In calculating the interaction of point defects with elastic-stress fields was taken into consideration. The expression for the relaxations of the elasticity coefficients are obtained in an analytical form. The relaxation of the second-order elasticity coefficients is due to the dimentional interaction of a point defect with an applied-stress field, whereas the relaxation of the higher-order elasticity coefficients is determined both by dimentional and module effects

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.

The study of the elasticity of spider dragline silk with liquid crystal model

International Nuclear Information System (INIS)

Cui Linying; Liu Fei; Ouyang Zhongcan

2009-01-01

Spider dragline silk is an optimal biomaterial with a combination of high tensile strength and high elasticity, and it has long been suggested to belong to liquid crystalline materials. However, a satisfactory liquid crystal description for the mechanical properties of the dragline is still missing. To solve the long existing problem, we generalized the Maier-Saupe theory of nematics to construct a liquid crystal model of the deformation mechanism of the dragline silk. We show that the remarkable elasticity of the dragline can be understood as the isotropic-nematic phase transition of the chain network with the beginning of the transition corresponding to the yield point. The calculated curve fits well with the measurements and the yield point is obtained self-consistently within our framework. The present theory can also qualitatively account for the drop of stress in supercontracted spider silk. All these comprehensive agreements between theory and experiments strongly indicate the dragline to belong to liquid crystal materials.

Influence of ionic conductivity on in-phase and anti-phase motions of antiferroelectric liquid crystals

International Nuclear Information System (INIS)

Das, D.; Majumder, T.P.; Ghosh, N.K.

2014-01-01

The in-phase and anti-phase motions of antiferroelectric liquid crystals were changed due to the influence of charge density associated with the layer modulation modifying the elastic behaviour. The elastic constant was changed because of the coupling between charge density variation and variation of azimuthal angle (ϕ). We obtained theoretically a modified elastic constant depending on the variation of charge density in both in-phase and anti-phase motions. The theoretically elastic constant decreases with the increase of the coupling coefficient between charge density and in-phase azimuthal angle (ϕ a ). We theoretically accounted the dependence of dielectric strength for both relaxations depending on the effective elastic constant influenced by the presence of charge density and discussed the results with experimental observations

High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

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.

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

Pressure dependence of elastic constants in zinc-blende III-N and their influence on the light emission in nitride heterostructures

International Nuclear Information System (INIS)

Lepkowski, S.P.; Majewski, J.A.

2004-01-01

We studied the nonlinear elasticity effects for the case of III-N compounds. Particularly, we determined the pressure dependences of elastic constants, in zinc-blende InN, GaN, and AlN by performing ab initio calculations in the framework of plane-wave pseudopotential implementation of the density-functional theory. We found significant and almost linear increase in C 11 , C 12 with pressure for considered nitrides compounds. Much weaker dependences on pressure was observed for C 44 . We also discussed pressure dependences of two-dimensional Poisson's ratio and elastic anisotropy coefficient. Finally, we showed that the pressure dependence of elastic constants results in significant reduction of the pressure coefficient of the energy emission in cubic InGaN/GaN quantum well and essentially improves the agreement between experimental and theoretical values. (author)

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

Variation in Pockels constants of silicate glass-ceramics prepared by perfect surface crystallization

Science.gov (United States)

Takano, Kazuya; Takahashi, Yoshihiro; Miyazaki, Takamichi; Terakado, Nobuaki; Fujiwara, Takumi

2018-01-01

We investigated the Pockels effect in polycrystalline materials consisting of highly oriented polar fresnoite-type Sr2TiSi2O8 fabricated using perfectly surface-crystallized glass-ceramics (PSC-GCs). The chemical composition of the precursor glass was shown to significantly affect the crystallized texture, e.g., the crystal orientation and appearance of amorphous nanoparasites in the domains, resulting in variations in the Pockels constants. Single crystals exhibiting spontaneous polarization possessed large structural anisotropy, leading to a strong dependence of the nonlinear-optical properties on the direction of polarized light. This study suggests that variations in the Pockels constants (r13 and r33) and tuning of the r13/r33 ratio can be realized in PSC-GC materials.

Common misconceptions about the dynamical theory of crystal lattices: Cauchy relations, lattice potentials and infinite crystals

International Nuclear Information System (INIS)

Elcoro, Luis; Etxebarria, Jesus

2011-01-01

The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used solid-state textbooks. Frequently, pair interaction is even considered to be the most general situation. In addition, it is shown that the demand of rotational invariance in an infinite crystal leads to inconsistencies in the symmetry of the elastic tensor. However, for finite crystals, no problems arise, and the Huang conditions are deduced using exclusively a microscopic approach for the elasticity theory, without making any reference to macroscopic parameters. This work may be useful in both undergraduate and graduate level courses to point out the crudeness of the pair-potential interaction and to explore the limits of the infinite-crystal approximation.

Is the Armington Elasticity Really Constant across Importers?

OpenAIRE

Yilmazkuday, Hakan

2009-01-01

This paper shows that the Armington elasticity, which refers to both the elasticity of substitution across goods and the price elasticity of demand under the assumption of a large number of varieties, systematically changes from one importer country to another in an international trade context. Then a natural question to ask is "What determines the Armington elasticity?" The answer comes from the distinction between the elasticity of demand with respect to the destination price (i.e., the Arm...

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

KAUST Repository

Mohamed, Mamdouh S.

2015-05-18

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kröner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

KAUST Repository

Mohamed, Mamdouh S.; Larson, Ben C.; Tischler, Jon Z.; El-Azab, Anter

2015-01-01

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kröner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.

Effective X-ray elastic constant measurement for in situ stress measurement of biaxially strained AA5754-O

International Nuclear Information System (INIS)

Iadicola, Mark A.; Gnäupel-Herold, Thomas H.

2012-01-01

Accurate measurement of stresses by X-ray diffraction requires accurate X-ray elastic constants. Calibration experiments are one method to determine these for a specific material in a specific condition. In this paper, uniaxial tension experiments are used to investigate the variation of these constants after uniaxial and equal-biaxial plastic deformation for an aluminum alloy (AA5754-O) of interest to the automotive industry. These data are critical for accurate measurement of the biaxial mechanical properties of the material using a recent experimental method combining specialized sheet metal forming equipment with portable X-ray diffraction equipment. The measured effective X-ray elastic constants show some minor variation with increased plastic deformation, and this behavior was found to be consistent for both uniaxially and equal-biaxially strained samples. The use of two average values for effective X-ray elastic constants, one in the rolling direction and one transverse to the rolling direction of the sheet material, is shown to be of sufficient accuracy for the combined tests of interest. Comparison of uniaxial data measured using X-ray diffraction and standard methods show good agreement, and biaxial stress–strain results show good repeatability. Additionally, the calibration data show some non-linear behavior, which is analyzed in regards to crystallographic texture and intergranular stress effects. The non-linear behavior is found to be the result of intergranular stresses based on comparison with additional measurements using other X-ray diffraction equipment and neutron diffraction.

Elastic models for the non-Arrhenius relaxation time of glass-forming liquids

DEFF Research Database (Denmark)

Dyre, Jeppe

We first review the phenomenology of viscous liquids and the standard models used for explaining the non-Arrhenius average relaxation time. Then the focus is turned to the so-called elastic models, arguing that these models are all equivalent in the Einstein approximation (where the short-time...... elastic properties are all determined by just one effective, temperature-dependent force constant). We finally discuss the connection between the elastic models and two well-established research fields of condensed-matter physics: point defects in crystals and solid-state diffusion....

Elastic models for the Non-Arrhenius Relaxation Time of Glass-Forming Liquids

DEFF Research Database (Denmark)

Dyre, J. C.

2006-01-01

We first review the phenomenology of viscous liquids and the standard models used for explaining the non-Arrhenius average relaxation time. Then the focus is turned to the so-called elastic models, arguing that these models are all equivalent in the Einstein approximation (where the short-time...... elastic properties are all determined by just one effective, temperature-dependent force constant). We finally discuss the connection between the elastic models and two well-established research fields of condensed-matter physics: point defects in crystals and solid-state diffusion....

Theoretical study of phonon dispersion, elastic, mechanical and thermodynamic properties of barium chalcogenides

Science.gov (United States)

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.

Development of non-destructive Young's modulus measurement techniques in non-oriented CeF$_{3}$ crystals

CERN Document Server

Pietroni, P; Lebeau, M; Majni, G; Rinaldi, D

2005-01-01

For a reliable mechanical assembly of scintillating crystals for the application to radiographic systems such as Positron Emission Tomographer (PET) and high-energy physics calorimeters (e.g. in CMS at CERN LHC), the evaluation of the monocrystal elastic constant (Young's modulus) is needed. Its knowledge is also essential in the photoelastic analysis for the determination of residual stresses. In this work non-destructive techniques based on elastic wave propagation are tested. They differ in the mechanical excitation device: instrumented hammer, traditional ultrasonic probes and laser- generated ultrasound. We have analysed three non-oriented cerium fluoride crystal samples produced for scintillation applications. Finally, we have validated the experimental results comparing them with the elastic constant calculated by using the stiffness matrix.

Development of non-destructive Young's modulus measurement techniques in non-oriented CeF3 crystals

International Nuclear Information System (INIS)

Pietroni, P.; Paone, N.; Lebeau, M.; Majni, G.; Rinaldi, D.

2005-01-01

For a reliable mechanical assembly of scintillating crystals for the application to radiographic systems such as Positron Emission Tomographer (PET) and high-energy physics calorimeters (e.g. in CMS at CERN LHC), the evaluation of the monocrystal elastic constant (Young's modulus) is needed. Its knowledge is also essential in the photoelastic analysis for the determination of residual stresses. In this work non-destructive techniques based on elastic wave propagation are tested. They differ in the mechanical excitation device: instrumented hammer, traditional ultrasonic probes and laser-generated ultrasound. We have analysed three non-oriented cerium fluoride crystal samples produced for scintillation applications. Finally, we have validated the experimental results comparing them with the elastic constant calculated by using the stiffness matrix

X-ray microbeam measurements of individual dislocation cell elastic strains in deformed single-crystal copper

Energy Technology Data Exchange (ETDEWEB)

Levine, Lyle E. [National Institute of Standards and Technology (NIST); Larson, Ben C [ORNL; Yang, Wenge [Carnegie Institution of Washington; Kassner, Michael E. [University of Southern California; Tischler, Jonathan Zachary [ORNL; Delos-Reyes, Michael A. [University of Southern California; Fields, Richard J. [National Institute of Standards and Technology (NIST); Liu, Wenjun [Argonne National Laboratory (ANL)

2006-01-01

The distribution of elastic strains (and thus stresses) at the sub-micrometer length scale within deformed metal single crystals has surprisingly broad implications for our understanding of important physical phenomena. These include the evolution of the complex dislocation structures that govern mechanical behavior within individual grains [1-4], the transport of dislocations through such structures [5-7], changes in mechanical properties that occur during reverse loading [8-10] (e.g. sheet metal forming), and the analyses of diffraction line profiles for microstructural studies of these phenomena [11-17]. We present the first direct, spatially-resolved measurements of the elastic strains within individual dislocation cells in copper single crystals deformed in tension and compression along <100> axes. Broad distributions of elastic strains are found, with profound implications for theories of dislocation structure evolution [4,18], dislocation transport [5-7], and the extraction of dislocation parameters from X-ray line profiles [11-17,19].

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.

Probing mesoscopic crystals with electrons: One-step simultaneous inelastic and elastic scattering theory

Science.gov (United States)

Nazarov, Vladimir U.; Silkin, Vyacheslav M.; Krasovskii, Eugene E.

2017-12-01

Inelastic scattering of the medium-energy (˜10 -100 eV) electrons underlies the method of the high-resolution electron energy-loss spectroscopy (HREELS), which has been successfully used for decades to characterize pure and adsorbate-covered surfaces of solids. With the emergence of graphene and other quasi-two-dimensional (Q2D) crystals, HREELS could be expected to become the major experimental tool to study this class of materials. We, however, identify a critical flaw in the theoretical picture of the HREELS of Q2D crystals in the context of the inelastic scattering only ("energy-loss functions" formalism), in contrast to its justifiable use for bulk solids and surfaces. The shortcoming is the neglect of the elastic scattering, which we show is inseparable from the inelastic one, and which, affecting the spectra dramatically, must be taken into account for the meaningful interpretation of the experiment. With this motivation, using the time-dependent density functional theory for excitations, we build a theory of the simultaneous inelastic and elastic electron scattering at Q2D crystals. We apply this theory to HREELS of graphene, revealing an effect of the strongly coupled excitation of the π +σ plasmon and elastic diffraction resonances. Our results open a path to the theoretically interpretable study of the excitation processes in crystalline mesoscopic materials by means of HREELS, with its supreme resolution on the meV energy scale, which is far beyond the capacity of the now overwhelmingly used EELS in transmission electron microscopy.

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.

Band structures of phononic crystal composed of lattices with different periodic constants

International Nuclear Information System (INIS)

Hu, Jia-Guang; Xu, Wen

2014-01-01

With a square lattice mercury and water system being as the model, the band structures of nesting and compound phononic crystals with two different lattice constants were investigated using the method of the supercell plane wave expansion. It was observed that large band gaps can be achieved in low frequency regions by adjusting one of the lattice constants. Meanwhile, effects similar to interstitial impurity defects can be achieved with the increase of lattice constant of the phononic crystal. The corresponding defect modes can be stimulated in band gaps. The larger the lattice constant, the stronger the localization effect of defect modes on the wave. In addition, the change of the filling fraction of impurity exerts great influence on the frequency and localization of defect modes. Furthermore, the change of the position of impurity has notable influence on the frequency of defect modes and their localization. However, the geometry structure and orientation of impurity have little effect on the frequency of defect modes and their localization in the band gap.

Measurement of the elastic tensor of SmScO3 and NdScO3 using resonant ultrasound spectroscopy with ab initio calculations

Directory of Open Access Journals (Sweden)

K. A. Pestka II

2011-09-01

Full Text Available The complete elastic tensors of SmScO3 and NdScO3 were measured using resonant ultrasound spectroscopy (RUS in combination with ab-initio calculations. Measurement of the elastic tensor of these recently synthesized single crystal RE scandates is essential for understanding dynamic lattice applications including phonon confinement, strain induced thin film growth and superlattice construction. On average, the experimental elastic constants differed by less than 5% of the theoretical values, further validating the accuracy of modern ab-initio calculations as a means of estimating the initial elastic constants used in RUS measurements.

Comparison between the basic least squares and the Bayesian approach for elastic constants identification

Science.gov (United States)

Gogu, C.; Haftka, R.; LeRiche, R.; Molimard, J.; Vautrin, A.; Sankar, B.

2008-11-01

The basic formulation of the least squares method, based on the L2 norm of the misfit, is still widely used today for identifying elastic material properties from experimental data. An alternative statistical approach is the Bayesian method. We seek here situations with significant difference between the material properties found by the two methods. For a simple three bar truss example we illustrate three such situations in which the Bayesian approach leads to more accurate results: different magnitude of the measurements, different uncertainty in the measurements and correlation among measurements. When all three effects add up, the Bayesian approach can have a large advantage. We then compared the two methods for identification of elastic constants from plate vibration natural frequencies.

The elastic constants of V2O3 in the insulating phase

International Nuclear Information System (INIS)

Yelon, W.B.; Keem, J.E.

1979-01-01

The initial slopes of the acoustic phonon dispersion curves in (Vsub(0.98)Crsub(0.02)) 2 O 3 have been measured at room temperature in several of the high symmetry directions by inelastic neutron scattering. From these data several sound velocities and four independent elastic constants have been determined. Although the Cr doped specimen is in the insulating phase and pure V 2 O 3 is metallic, these results are in good agreement with recent data obtained by ultrasonic measurements on pure V 2 O 3 . (author)

Far-infrared elastic scattering proposal for the Avogadro Project's silicon spheres

Science.gov (United States)

Humayun, Muhammad Hamza; Khan, Imran; Azeem, Farhan; Chaudhry, Muhammad Rehan; Gökay, Ulaş Sabahattin; Murib, Mohammed Sharif; Serpengüzel, Ali

2018-05-01

Avogadro constant determines the number of particles in one mole of a substance, thus relating the molar mass of the substance to the mass of this substance. Avogadro constant is related to Système Internationale base units by defining the very concept of chemical quantity. Revisions of the base units created a need to redefine the Avogadro constant, where a collaborative work called the Avogadro Project is established to employ optical interferometry to measure the diameter of high quality 100 mm silicon spheres. We propose far-infrared spectroscopy for determining the Avogadro constant by using elastic scattering from the 100 mm Avogadro Project silicon spheres. Similar spectroscopic methods are already in use in the near-infrared, relating whispering gallery modes of the 1 mm silicon spheres to the diameter of the spheres. We present numerical simulations in the far-infrared and the near-infrared, as well as spatially scaled down elastic scattering measurements in the near-infrared. These numerical and experimental results show that, the diameter measurements of 100 mm single crystal silicon spheres with elastic scattering in the far-infrared can be considered as an alternative to optical interferometry.

A Unit-Cell Model for Predicting the Elastic Constants of 3D Four Directional Cylindrical Braided Composite Shafts

Science.gov (United States)

Hao, Wenfeng; Liu, Ye; Huang, Xinrong; Liu, Yinghua; Zhu, Jianguo

2018-06-01

In this work, the elastic constants of 3D four directional cylindrical braided composite shafts were predicted using analytical and numerical methods. First, the motion rule of yarn carrier of 3D four directional cylindrical braided composite shafts was analyzed, and the horizontal projection of yarn motion trajectory was obtained. Then, the geometry models of unit-cells with different braiding angles and fiber volume contents were built up, and the meso-scale models of 3D cylindrical braided composite shafts were obtained. Finally, the effects of braiding angles and fiber volume contents on the elastic constants of 3D braided composite shafts were analyzed theoretically and numerically. These results play a crucial role in investigating the mechanical properties of 3D 4-directional braided composites shafts.

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

Science.gov (United States)

Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

2018-07-01

Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

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.

Manipulating lipid membrane architecture by liquid crystal-analog curvature elasticity (Presentation Recording)

Science.gov (United States)

Lee, Sin-Doo

2015-10-01

Soft matters such as liquid crystals and biological molecules exhibit a variety of interesting physical phenomena as well as new applications. Recently, in mimicking biological systems that have the ability to sense, regulate, grow, react, and regenerate in a highly responsive and self-adaptive manner, the significance of the liquid crystal order in living organisms, for example, a biological membrane possessing the lamellar order, is widely recognized from the viewpoints of physics and chemistry of interfaces and membrane biophysics. Lipid bilayers, resembling cell membranes, provide primary functions for the transport of biological components of ions and molecules in various cellular activities, including vesicle budding and membrane fusion, through lateral organization of the membrane components such as proteins. In this lecture, I will describe how the liquid crystal-analog curvature elasticity of a lipid bilayer plays a critical role in developing a new platform for understanding diverse biological functions at a cellular level. The key concept is to manipulate the local curvature at an interface between a solid substrate and a model membrane. Two representative examples will be demonstrated: one of them is the topographic control of lipid rafts in a combinatorial array where the ligand-receptor binding event occurs and the other concerns the reconstitution of a ring-type lipid raft in bud-mimicking architecture within the framework of the curvature elasticity.

Elastic-plastic finite element analyses for reducers with constant-depth internal circumferential surface cracks

International Nuclear Information System (INIS)

Wu, Szu-Ying; Tsai, Bor-Jiun; Chen, Jien-Jong

2015-01-01

In this study, a 3-D automatic elastic-plastic finite element mesh generator is established to accurately predict the J-integral value of an arbitrary reducer with a constant-depth internal circumferential surface crack under bending and axial force. The contact pairs are used on the crack surfaces to simulate the actual contact behaviors of the crack model under loadings. In order to verify the accuracy of the proposed elastic-plastic finite element model for a reducer with a surface crack, the cracked straight pipe models are generated according to a special modeling procedure for a flawed reducer. The J-integral values along the crack front of surface crack are calculated and compared with the straight pipe models which have been verified in the previous published studies. Based on the comparison of computed results, good agreements are obtained to show the accuracy of present numerical models. More confidence on using the 3-D elastic-plastic finite element analysis for reducers with internal circumferential surface cracks can be thus established in this work

High temperature elastic constant measurements: application to plutonium; Mesure des constantes elastiques a haute temperature application au plutonium

Energy Technology Data Exchange (ETDEWEB)

Bouchet, J M [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

1969-03-01

We present an apparatus with which we have measured the Young's modulus and the Poisson's ratio of several compounds from the resonance frequency of cylinders in the temperature range 0 deg. C-700 deg. C. We especially studied the elastic constants of plutonium and measured for the first time to our knowledge the Young's modulus of Pu{sub {delta}} and Pu{sub {epsilon}}. E{sub {delta}} 360 deg. C = 1.6 10{sup 11} dy/cm{sup 2}; E{sub {epsilon}} 490 deg. C = 1.1 10{sup 11} dy/cm{sup 2}, {sigma}{sub {epsilon}} = 0.25 {+-} 0.03 Using our results, we have calculated the compressibility, the Debye temperature, the Grueneisen constant and the electronic specific heat of Pu{sub {epsilon}}. (author) [French] Nous decrivons un appareil qui permet de mesurer les constantes elastiques (module de Young et module de Poisson) jusqu'a 700 deg. C a partir des frequences de resonance de barreaux cylindriques. Nous avons plus specialement etudie le plutonium et determine pour la premiere fois a notre connaissance le module de Young des phases {delta} et {epsilon}: E{sub {delta}} 360 deg. C = 1.6 10{sup 11} dy/cm{sup 2}; E{sub {epsilon}} 490 deg. C = 1.1 10{sup 11} dy/cm{sup 2}, {sigma}{sub {epsilon}} = 0.25 {+-} 0.03 Nos mesures nous ont permis de calculer la compressibilite, la temperature de Debye, la constante de Gruneisen et la chaleur specifique electronique de Pu{sub {epsilon}}. (auteur)

Elastic anisotropy of crystals

Directory of Open Access Journals (Sweden)

Christopher M. Kube

2016-09-01

Full Text Available An anisotropy index seeks to quantify how directionally dependent the properties of a system are. In this article, the focus is on quantifying the elastic anisotropy of crystalline materials. Previous elastic anisotropy indices are reviewed and their shortcomings discussed. A new scalar log-Euclidean anisotropy measure AL is proposed, which overcomes these deficiencies. It is based on a distance measure in a log-Euclidean space applied to fourth-rank elastic tensors. AL is an absolute measure of anisotropy where the limiting case of perfect isotropy yields zero. It is a universal measure of anisotropy applicable to all crystalline materials. Specific examples of strong anisotropy are highlighted. A supplementary material provides an anisotropy table giving the values of AL for 2,176 crystallite compounds.

Temperature coefficient of elastic constants of SiO2 over-layer on LiNbO3 for a temperature stable SAW device

International Nuclear Information System (INIS)

Tomar, Monika; Gupta, Vinay; Sreenivas, K

2003-01-01

The influence of sputtered SiO 2 over-layer on the SAW propagation characteristics of a 128 deg. rotated Y-cut X-propagating lithium niobate SAW filter has been studied. Experimentally measured SAW phase velocity and temperature coefficient of delay (TCD), with varying SiO 2 over-layer thickness, show a significant deviation from the theoretically calculated values using the bulk material parameters of SiO 2 . The observed deviation is attributed to the differences in the material parameters (density, elastic and dielectric constants and their temperature coefficient) of the deposited SiO 2 over-layer. The density and the dielectric constant of the deposited SiO 2 layer were determined separately, and the elastic constants and their temperature coefficients were estimated by fitting the experimental velocity and TCD data, respectively. The deviation in the dielectric constant and the density in comparison to the bulk was insignificant, and the estimated values of the elastic constants (C 11 = 0.75x10 11 N m -2 and C 44 0.225x10 11 N m -2 ) were found to be lower, and the respective temperature coefficients (5.0x10 -4 deg C -1 and 2.0x10 -4 deg C -1 ) were high in comparison to the bulk material parameters

Structural, elastic and electronic Properties of isotropic cubic crystals of carbon and silicon nanotubes : Density functional based tight binding calculations.

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.

Mapping residual stresses in PbWO4 crystals using photo-elastic analysis

International Nuclear Information System (INIS)

Lebeau, M.; Gobbi, L.; Majni, G.; Paone, N.; Pietroni, P.; Rinaldi, D.

2005-01-01

Large scintillating crystals are affected by internal stresses induced by the crystal growth temperature gradient remanence. Cutting boules (ingots) into finished crystal shapes allows for a partial tension relaxation but residual stresses remain the main cause of breaking. Quality control of residual stresses is essential in the application of Scintillating Crystals to high-energy physics calorimeters (e.g. CMS ECAL at CERN LHC). In this context the industrial process optimisation towards stress reduction is mandatory. We propose a fast technique for testing samples during the production process in order to evaluate the residual stress distribution after the first phases of mechanical processing. We mapped the stress distribution in PbWO 4 slabs cut from the same production boule. The analysis technique is based on the stress intensity determination using the photo-elastic properties of the samples. The stress distribution is mapped in each sample. The analysis shows that there are regions of high residual tension close to the seed position and at the boule periphery. These results should allow for adapting the industrial process to producing crystals with lower residual stresses

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.

Ultrasonic characterization of Cu-Al-Ni single crystals lattice stability in the vicinity of the phase transition.

Science.gov (United States)

Landa, Michal; Novák, Václav; Sedlák, Petr; Sittner, Petr

2004-04-01

Measurements of elastic constants of the austenite phase when approaching the phase transformation either upon cooling or stressing is of the crucial interest for the shape memory alloy field. Acoustic properties (wave velocity and also attenuation changes) of the Cu-Al-Ni single crystal were investigated in situ during stress-induced martensitic transformation at constant (room) temperature. The parent austenite cubic lattice of the Cu-Al-Ni exhibits very high elastic anisotropy (anisotropy factor A approximately 12). The measurements were made using nine combinations of (i) applied uniaxial compression in a given crystal direction, (ii) the wave propagation and (iii) polarization vectors. The chosen configurations are sufficient for evaluation of all independent third order elastic constants (TOEC). The longitudinal modes were also measured by the immersion technique, using the transducer pair in a water tank installed on the testing machine. The device works as "a ultrasonic extensometer" measuring a transverse strain of the specimen. The dependencies of both natural and initial wave velocities on the applied stress may be evaluated. Three elastic constants of the stress-induced martensite were determined. The elastic properties were found to vary with the increasing stress above the Ms transformation temperature, which is interpreted as a precursor for the martensitic transformation. The onset of the transformation was additionally identified from the acoustic emission measurement.

Effect of interface/surface stress on the elastic wave band structure of two-dimensional phononic crystals

International Nuclear Information System (INIS)

Liu, Wei; Chen, Jiwei; Liu, Yongquan; Su, Xianyue

2012-01-01

In the present Letter, the multiple scattering theory (MST) for calculating the elastic wave band structure of two-dimensional phononic crystals (PCs) is extended to include the interface/surface stress effect at the nanoscale. The interface/surface elasticity theory is employed to describe the nonclassical boundary conditions at the interface/surface and the elastic Mie scattering matrix embodying the interface/surface stress effect is derived. Using this extended MST, the authors investigate the interface/surface stress effect on the elastic wave band structure of two-dimensional PCs, which is demonstrated to be significant when the characteristic size reduces to nanometers. -- Highlights: ► Multiple scattering theory including the interface/surface stress effect. ► Interface/surface elasticity theory to describe the nonclassical boundary conditions. ► Elastic Mie scattering matrix embodying the interface/surface stress effect. ► Interface/surface stress effect would be significant at the nanoscale.

A micromechanical constitutive model for anisotropic cyclic deformation of super-elastic NiTi shape memory alloy single crystals

Science.gov (United States)

Yu, Chao; Kang, Guozheng; Kan, Qianhua

2015-09-01

Based on the experimental observations on the anisotropic cyclic deformation of super-elastic NiTi shape memory alloy single crystals done by Gall and Maier (2002), a crystal plasticity based micromechanical constitutive model is constructed to describe such anisotropic cyclic deformation. To model the internal stress caused by the unmatched inelastic deformation between the austenite and martensite phases on the plastic deformation of austenite phase, 24 induced martensite variants are assumed to be ellipsoidal inclusions with anisotropic elasticity and embedded in the austenite matrix. The homogeneous stress fields in the austenite matrix and each induced martensite variant are obtained by using the Mori-Tanaka homogenization method. Two different inelastic mechanisms, i.e., martensite transformation and transformation-induced plasticity, and their interactions are considered in the proposed model. Following the assumption of instantaneous domain growth (Cherkaoui et al., 1998), the Helmholtz free energy of a representative volume element of a NiTi shape memory single crystal is established and the thermodynamic driving forces of the internal variables are obtained from the dissipative inequalities. The capability of the proposed model to describe the anisotropic cyclic deformation of super-elastic NiTi single crystals is first verified by comparing the predicted results with the experimental ones. It is concluded that the proposed model can capture the main quantitative features observed in the experiments. And then, the proposed model is further used to predict the uniaxial and multiaxial transformation ratchetting of a NiTi single crystal.

Nematic liquid crystals on sinusoidal channels: the zigzag instability.

Science.gov (United States)

Silvestre, Nuno M; Romero-Enrique, Jose M; Telo da Gama, Margarida M

2017-01-11

Substrates which are chemically or topographically patterned induce a variety of liquid crystal textures. The response of the liquid crystal to competing surface orientations, typical of patterned substrates, is determined by the anisotropy of the elastic constants and the interplay of the relevant lengths scales, such as the correlation length and the surface geometrical parameters. Transitions between different textures, usually with different symmetries, may occur under a wide range of conditions. We use the Landau-de Gennes free energy to investigate the texture of nematics in sinusoidal channels with parallel anchoring bounded by nematic-air interfaces that favour perpendicular (hometropic) anchoring. In micron size channels 5CB was observed to exhibit a non-trivial texture characterized by a disclination line, within the channel, which is broken into a zigzag pattern. Our calculations reveal that when the elastic anisotropy of the nematic does not favour twist distortions the defect is a straight disclination line that runs along the channel, which breaks into a zigzag pattern with a characteristic period, when the twist elastic constant becomes sufficiently small when compared to the splay and bend constants. The transition occurs through a twist instability that drives the defect line to rotate from its original position. The interplay between the energetically favourable twist distortions that induce the defect rotation and the liquid crystal anchoring at the surfaces leads to the zigzag pattern. We investigate in detail the dependence of the periodicity of the zigzag pattern on the geometrical parameters of the sinusoidal channels, which in line with the experimental results is found to be non-linear.

Ab Initio Simulation Beryllium in Solid Molecular Hydrogen: Elastic Constant

Science.gov (United States)

Guerrero, Carlo L.; Perlado, Jose M.

2016-03-01

In systems of inertial confinement fusion targets Deuterium-Tritium are manufactured with a solid layer, it must have specific properties to increase the efficiency of ignition. Currently there have been some proposals to model the phases of hydrogen isotopes and hence their high pressure, but these works do not allow explaining some of the structures present at the solid phase change effect of increased pressure. By means of simulation with first principles methods and Quantum Molecular Dynamics, we compare the structural difference of solid molecular hydrogen pure and solid molecular hydrogen with beryllium, watching beryllium inclusion in solid hydrogen matrix, we obtain several differences in mechanical properties, in particular elastic constants. For C11 the difference between hydrogen and hydrogen with beryllium is 37.56%. This may produce a non-uniform initial compression and decreased efficiency of ignition.

Piezo-optic tensor of crystals from quantum-mechanical calculations.

Science.gov (United States)

Erba, A; Ruggiero, M T; Korter, T M; Dovesi, R

2015-10-14

An automated computational strategy is devised for the ab initio determination of the full fourth-rank piezo-optic tensor of crystals belonging to any space group of symmetry. Elastic stiffness and compliance constants are obtained as numerical first derivatives of analytical energy gradients with respect to the strain and photo-elastic constants as numerical derivatives of analytical dielectric tensor components, which are in turn computed through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach, with respect to the strain. Both point and translation symmetries are exploited at all steps of the calculation, within the framework of periodic boundary conditions. The scheme is applied to the determination of the full set of ten symmetry-independent piezo-optic constants of calcium tungstate CaWO4, which have recently been experimentally reconstructed. Present calculations unambiguously determine the absolute sign (positive) of the π61 constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants.

Determination of elastic constants of fuels plates based on uranium by ultrasound testing

International Nuclear Information System (INIS)

Moreira Castro, Martin Ignacio

2015-01-01

Current nuclear reactors use as U-235 U-enriched compounds enriched with U-235, requiring U-alloys that increase the amount of atoms available for nuclear fission in a convenient way. This study was carried out on fuel plates manufactured in the Chilean Nuclear Energy Commission, whose cores are composed of a dispersed mixture Al-U_3Si_2 and Al-U_7Mo, with different densities of uranium, covered by a coating of Al6061. The objective was to characterize elastically and classify the fuel plates analyzed. Specifically, five Al-U_3Si_2 fuel plates with 1.7 gU/cm"3, eight A-U_3Si_2 with 3.4 gU/cm"3, five of A-l U_3Si_2 with 4.8 gU/cm"3 were successfully studied. The apparent elastic constants (Young and Shear modules, and Poisson coefficient) were determined in the area where the fuel is located (MEAT) by means of an ultrasound sampling technique, thus being able to characterize them and classify them according to their composition. The behavior of the elastic constants generally shows a tendency to decrease as the amount of U_3Si_2 particles dispersed in the MEAT zone of the fuel plates increases. In addition, the non-destructive test method used made it possible to detect several differences between the fuel plates analyzed, such as the amount of reduction in rolling, among others. Additionally, six experimental fuel miniplates were analyzed whose meat were formed by a dispersion of the Al-UMo type, specifically: two of Al-U_7Mo with 6.0 gU/cm"3, two of Al-U_7Mo with 7.0 gU/ cm"3 and two of Al-U_7Mo with 8.0 gU/cm"3. The response of the U-Mo fuel miniplates against this technique was not good, so several ideas were proposed to improve this situation

The structural, elastic, electronic and dynamical properties of chalcopyrite semiconductor BeGeAs{sub 2} from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Ciftci, Yasemin Oe. [Gazi University Teknikokullar, Department of Physics, Faculty of Sciences, Ankara (Turkey); Evecen, Meryem; Aldirmaz, Emine [Amasya University, Department of Physics, Faculty of Arts and Sciences, Amasya (Turkey)

2017-01-15

First-principles calculations for the structural, elastic, electronic and vibrational properties of BeGeAs{sub 2} with chalcopyrite structure have been reported in the frame work of the density functional theory. The calculated ground state properties are in good agreement with the available data. By considering the electronic band structure and electronic density of states calculation, it is found that this compound is a semiconductor which confirmed the previous work. Single-crystal elastic constants and related properties such as Young's modulus, Poisson ratio, shear modulus and bulk modulus have been predicted using the stress-finite strain technique. It can be seen from the calculated elastic constants that this compound is mechanically stable in the chalcopyrite structure. Pressure dependences of elastic constants and band gap are also reported. Finally, the phonon dispersion curves and total and partial density of states were calculated and discussed. The calculated phonon frequencies BeGeAs{sub 2} are positive, indicating the dynamical stability of the studied compound. (orig.)

Fracton-Elasticity Duality

Science.gov (United States)

Pretko, Michael; Radzihovsky, Leo

2018-05-01

Motivated by recent studies of fractons, we demonstrate that elasticity theory of a two-dimensional quantum crystal is dual to a fracton tensor gauge theory, providing a concrete manifestation of the fracton phenomenon in an ordinary solid. The topological defects of elasticity theory map onto charges of the tensor gauge theory, with disclinations and dislocations corresponding to fractons and dipoles, respectively. The transverse and longitudinal phonons of crystals map onto the two gapless gauge modes of the gauge theory. The restricted dynamics of fractons matches with constraints on the mobility of lattice defects. The duality leads to numerous predictions for phases and phase transitions of the fracton system, such as the existence of gauge theory counterparts to the (commensurate) crystal, supersolid, hexatic, and isotropic fluid phases of elasticity theory. Extensions of this duality to generalized elasticity theories provide a route to the discovery of new fracton models. As a further consequence, the duality implies that fracton phases are relevant to the study of interacting topological crystalline insulators.

Molecular dynamics study of the elastic response of crystalline, amorphous and chemically disordered NiZr2

International Nuclear Information System (INIS)

Willaime, F.; Rosato, V.

1990-01-01

We calculate the shear elastic constants of the alloy NiZr 2 by molecular dynamics simulations in the crystalline and amorphous phases as well as upon introduction of antisite defects in the crystal at T=300K. For S (long range order parameter) equal to 0.5, the system is amorphous and C' is larger than the same quantity relative to the crystal whereas C 44 and C 66 are smaller

Schottky junctions on perovskite single crystals: light-modulated dielectric constant and self-biased photodetection

KAUST Repository

Shaikh, Parvez Abdul Ajij

2016-08-16

Schottky junctions formed between semiconductors and metal contacts are ubiquitous in modern electronic and optoelectronic devices. Here we report on the physical properties of Schottky-junctions formed on hybrid perovskite CH3NH3PbBr3 single crystals. It is found that light illumination can significantly increase the dielectric constant of perovskite junctions by 2300%. Furthermore, such Pt/perovskite junctions are used to fabricate self-biased photodetectors. A photodetectivity of 1.4 × 1010 Jones is obtained at zero bias, which increases to 7.1 × 1011 Jones at a bias of +3 V, and the photodetectivity remains almost constant in a wide range of light intensity. These devices also exhibit fast responses with a rising time of 70 μs and a falling time of 150 μs. As a result of the high crystal quality and low defect density, such single-crystal photodetectors show stable performance after storage in air for over 45 days. Our results suggest that hybrid perovskite single crystals provide a new platform to develop promising optoelectronic applications. © 2016 The Royal Society of Chemistry.

Pressure effect on the structural, elastic, electronic and optical properties of the Zintl phase KAsSn, first principles study

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

Orientation dependence of shape memory and super elastic effects in Ti-30% Ni-20% Cu single crystals

International Nuclear Information System (INIS)

Chumlyakov, Yu.I.; Kireeva, I.V.

1999-01-01

Single crystals of Ti-30% Ni-20% Cu (at.%) alloy experiencing B2-B19 martensitic transformation are used to study the dependence of deforming stress σ cr , shape memory effect and super elasticity on test temperature, crystal orientation and the sign of tension/compression stresses. It is shown that experimental values of shape memory effect and super elasticity as well as their dependences on orientation and loading regime are described within the frameworks of the model taking into account lattice distortions only. The orientation dependence and axial stress asymmetry in the temperature range of stress-induced martensite formation are determined by the dependence of lattice distortion during B2-B19 martensitic transformations on the orientation and the sign of applied stresses [ru

Multiscale approach including microfibril scale to assess elastic constants of cortical bone based on neural network computation and homogenization method.

Science.gov (United States)

Barkaoui, Abdelwahed; Chamekh, Abdessalem; Merzouki, Tarek; Hambli, Ridha; Mkaddem, Ali

2014-03-01

The complexity and heterogeneity of bone tissue require a multiscale modeling to understand its mechanical behavior and its remodeling mechanisms. In this paper, a novel multiscale hierarchical approach including microfibril scale based on hybrid neural network (NN) computation and homogenization equations was developed to link nanoscopic and macroscopic scales to estimate the elastic properties of human cortical bone. The multiscale model is divided into three main phases: (i) in step 0, the elastic constants of collagen-water and mineral-water composites are calculated by averaging the upper and lower Hill bounds; (ii) in step 1, the elastic properties of the collagen microfibril are computed using a trained NN simulation. Finite element calculation is performed at nanoscopic levels to provide a database to train an in-house NN program; and (iii) in steps 2-10 from fibril to continuum cortical bone tissue, homogenization equations are used to perform the computation at the higher scales. The NN outputs (elastic properties of the microfibril) are used as inputs for the homogenization computation to determine the properties of mineralized collagen fibril. The mechanical and geometrical properties of bone constituents (mineral, collagen, and cross-links) as well as the porosity were taken in consideration. This paper aims to predict analytically the effective elastic constants of cortical bone by modeling its elastic response at these different scales, ranging from the nanostructural to mesostructural levels. Our findings of the lowest scale's output were well integrated with the other higher levels and serve as inputs for the next higher scale modeling. Good agreement was obtained between our predicted results and literature data. Copyright © 2013 John Wiley & Sons, Ltd.

Elastic constants and the structural phase transition in La2-xSrxCuO4

International Nuclear Information System (INIS)

Sarrao, J.L.; Lei, Ming; Stekel, A.; Bell, T.M.; Leisure, R.G.; Sham, L.J.; Visscher, W.M.; Migliori, A.; Bussmann-Holder, A.; Tanaka, I.; Kojima, H.

1991-01-01

Resonant ultrasound spectroscopy is used to measure the temperature dependence of all six elastic moduli of La 2-x Sr x CuO 4 . A giant softening (> 50% reduction) in the in-plane shear modulus, c 66 , is observed and is attributed to the tetragonal-orthorhombic structural phase transition in this material. This phase transition and the corresponding softening is examined with a simple anharmonic mechanical model and a macroscopic Ginsburg-Landau formalism exploiting the full symmetry of the crystal. 16 refs., 5 figs

Comparison of slowness profiles of lamb wave with elastic moduli and crystal structure in single crystalline silicon wafers

Energy Technology Data Exchange (ETDEWEB)

Min, Young Jae; Yun, Gyeong Won; Kim, Kyung Min; Roh, Yuji; Kim, Young H. [Applied Acoustics Lab, Korea Science Academy of KAIST, Busan (Korea, Republic of)

2016-02-15

Single crystalline silicon wafers having (100), (110), and (111) directions are employed as specimens for obtaining slowness profiles. Leaky Lamb waves (LLW) from immersed wafers were detected by varying the incident angles of the specimens and rotating the specimens. From an analysis of LLW signals for different propagation directions and phase velocities of each specimen, slowness profiles were obtained, which showed a unique symmetry with different symmetric axes. Slowness profiles were compared with elastic moduli of each wafer. They showed the same symmetries as crystal structures. In addition, slowness profiles showed expected patterns and values that can be inferred from elastic moduli. This implies that slowness profiles can be used to examine crystal structures of anisotropic solids.

Improved measurement results for the Avogadro constant using a 28Si-enriched crystal

Science.gov (United States)

Azuma, Y.; Barat, P.; Bartl, G.; Bettin, H.; Borys, M.; Busch, I.; Cibik, L.; D'Agostino, G.; Fujii, K.; Fujimoto, H.; Hioki, A.; Krumrey, M.; Kuetgens, U.; Kuramoto, N.; Mana, G.; Massa, E.; Meeß, R.; Mizushima, S.; Narukawa, T.; Nicolaus, A.; Pramann, A.; Rabb, S. A.; Rienitz, O.; Sasso, C.; Stock, M.; Vocke, R. D., Jr.; Waseda, A.; Wundrack, S.; Zakel, S.

2015-04-01

New results are reported from an ongoing international research effort to accurately determine the Avogadro constant by counting the atoms in an isotopically enriched silicon crystal. The surfaces of two 28Si-enriched spheres were decontaminated and reworked in order to produce an outer surface without metal contamination and improved sphericity. New measurements were then made on these two reconditioned spheres using improved methods and apparatuses. When combined with other recently refined parameter measurements, the Avogadro constant derived from these new results has a value of NA = 6.022 140 76(12) × 1023 mol-1. The x-ray crystal density method has thus achieved the target relative standard uncertainty of 2.0  ×  10-8 necessary for the realization of the definition of the new kilogram.

Probing the Effect of Hydrogen on Elastic Properties and Plastic Deformation in Nickel Using Nanoindentation and Ultrasonic Methods

Science.gov (United States)

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.

Non-linear optical measurement of the twist elastic constant in thermotropic and DNA lyotropic chiral nematics

OpenAIRE

Lucchetti, Liana; Fraccia, Tommaso P.; Ciciulla, Fabrizio; Bellini, Tommaso

2017-01-01

Throughout the whole history of liquid crystals science, the balancing of intrinsic elasticity with coupling to external forces has been the key strategy for most application and investigation. While the coupling of the optical field to the nematic director is at the base of a wealth of thoroughly described optical effects, a significant variety of geometries and materials have not been considered yet. Here we show that by adopting a simple cell geometry and measuring the optically induced bi...

Bounds and self-consistent estimates for elastic constants of polycrystals of hcp solid He {}^4

Energy Technology Data Exchange (ETDEWEB)

Berryman, James G.

2012-03-01

Recent advances in methods for computing both Hashin-Shtrikman bounds and related selfconsistent (or CPA) estimates of elastic constants for polycrystals composed of randomly oriented crystals can be applied successfully to hexagonal close packed solid He{sup 4}. In particular, since the shear modulus C{sub 44} of hexagonal close-packed solid He is known to undergo large temperature variations when 20 mK {<=} T {<=} 200 mK, bounds and estimates computed with this class of effective medium methods, while using C{sub 44} {r_arrow} 0 as a proxy for melting, are found to be both qualitatively and quantitatively very similar to prior results obtained using Monte Carlo methods. Hashin- Shtrikman bounds provide significantly tighter constraints on the polycrystal behavior than do the traditional Voigt and Reuss bounds.

Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: A density functional theory study

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.

High-pressure single-crystal elasticity study of CO{sub 2} across phase I-III transition

Energy Technology Data Exchange (ETDEWEB)

Zhang, Jin S., E-mail: zhang72@illinois.edu; Bass, Jay D. [Department of Geology, University of Illinois, Urbana-Champaign, Illinois 61801 (United States); Shieh, Sean R. [Departments of Earth Sciences and Physics and Astronomy, University of Western Ontario, London, Ontario N6A 5B7 (Canada); Dera, Przemyslaw [Hawaii Institute of Geophysics and Planetology, University of Hawaii at Manoa, Honolulu, Hawaii 96822 (United States); Prakapenka, Vitali [Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637 (United States)

2014-04-07

Sound velocities and elastic moduli of solid single-crystal CO{sub 2} were measured at pressures up to 11.7(3) GPa by Brillouin spectroscopy. The aggregate adiabatic bulk modulus (K{sub S}), shear modulus (G), and their pressure derivatives for CO{sub 2} Phase I are K{sub S0} = 3.4(6) GPa, G{sub 0} = 1.8(2) GPa, (dK{sub S}/dP){sub 0} = 7.8(3), (dG/dP){sub 0} = 2.5(1), (d{sup 2}K{sub S}/dP{sup 2}){sub 0} = −0.23(3) GPa{sup −1}, and (d{sup 2}G/dP{sup 2}){sub 0} = −0.10(1) GPa{sup −1}. A small increase of elastic properties was observed between 9.8(1) and 10.5(3) GPa, in agreement with the CO{sub 2} I-III transition pressure determined from previous x-ray diffraction experiments. Above the transition pressure P{sub T}, we observed a mixture dominated by CO{sub 2}-I, with minor CO{sub 2}-III. The CO{sub 2}-I + III mixture shows slightly increased sound velocities compared to pure CO{sub 2}-I. Elastic anisotropy calculated from the single-crystal elasticity tensor exhibits a decrease with pressure beginning at 7.9(1) GPa, which is lower than P{sub T}. Our results coincide with recent X-ray Raman observations, suggesting that a pressure-induced electronic transition is related to local structural and optical changes.

Temperature and Pressure Dependences of the Elastic Properties of Tantalum Single Crystals Under Tensile Loading: A Molecular Dynamics Study

Science.gov (United States)

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.

Effects of Ni vacancy, Ni antisite, Cr and Pt on the third-order elastic constants and mechanical properties of NiAl

KAUST Repository

Wu, Shaohua; Wu, Xiaozhi; Wang, Rui; Liu, Qing; Gan, Liyong

2014-01-01

Effects of Ni vacancy, Ni antisite in Al sublattice, Cr in Al sublattice, Pt in Ni sublattice on the second-order elastic constants (SOECs) and third-order elastic constants (TOECs) of the B2 NiAl have been investigated using the first-principles methods. Lattice constant and the SOECs of NiAl are in good agreement with the previous results. The brittle/ductile transition map based on Pugh ratio G/B and Cauchy pressure Pc shows that Ni antisite, Cr, Pt and pressure can improve the ductility of NiAl, respectively. Ni vacancy and lower pressure can enhance the Vickers hardness Hv of NiAl. The density of states (DOS) and the charge density difference are also used to analysis the effects of vacancy, Ni antisite, Cr and Pt on the mechanical properties of NiAl, and the results are in consistent with the transition map. © 2014 Elsevier Ltd. All rights reserved.

Effects of Ni vacancy, Ni antisite, Cr and Pt on the third-order elastic constants and mechanical properties of NiAl

KAUST Repository

Wu, Shaohua

2014-12-01

Effects of Ni vacancy, Ni antisite in Al sublattice, Cr in Al sublattice, Pt in Ni sublattice on the second-order elastic constants (SOECs) and third-order elastic constants (TOECs) of the B2 NiAl have been investigated using the first-principles methods. Lattice constant and the SOECs of NiAl are in good agreement with the previous results. The brittle/ductile transition map based on Pugh ratio G/B and Cauchy pressure Pc shows that Ni antisite, Cr, Pt and pressure can improve the ductility of NiAl, respectively. Ni vacancy and lower pressure can enhance the Vickers hardness Hv of NiAl. The density of states (DOS) and the charge density difference are also used to analysis the effects of vacancy, Ni antisite, Cr and Pt on the mechanical properties of NiAl, and the results are in consistent with the transition map. © 2014 Elsevier Ltd. All rights reserved.

Anisotropy of the Mechanical Properties of TbF3 Crystals

Science.gov (United States)

Karimov, D. N.; Lisovenko, D. S.; Sizova, N. L.; Sobolev, B. P.

2018-01-01

TbF3 (sp. gr. Pnma) crystals up to 40 mm in diameter have been grown from melt by a Bridgman technique. The anisotropy of their mechanical properties is studied for the first time. the technical elasticity constants are calculated, and room-temperature values of Vickers microhardness for the (010) and (100) planes are measured. The shape of indentation impressions is found to correlate with Young's modulus anisotropy for TbF3 crystals.

Detection of anomalies in NLO sulphamic acid single crystals by ...

Indian Academy of Sciences (India)

The ultrasonic pulse echo overlap technique (PEO) has been used to measure the ... acid single crystals in the range of 300–400 K. This study evaluated all the elastic stiff- .... tic constants C11, C22, C33, C44, C55 and C66 have direct rela-.

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)

Temperature coefficient of elastic constants of SiO{sub 2} over-layer on LiNbO{sub 3} for a temperature stable SAW device

Energy Technology Data Exchange (ETDEWEB)

Tomar, Monika; Gupta, Vinay; Sreenivas, K [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India)

2003-08-07

The influence of sputtered SiO{sub 2} over-layer on the SAW propagation characteristics of a 128 deg. rotated Y-cut X-propagating lithium niobate SAW filter has been studied. Experimentally measured SAW phase velocity and temperature coefficient of delay (TCD), with varying SiO{sub 2} over-layer thickness, show a significant deviation from the theoretically calculated values using the bulk material parameters of SiO{sub 2}. The observed deviation is attributed to the differences in the material parameters (density, elastic and dielectric constants and their temperature coefficient) of the deposited SiO{sub 2} over-layer. The density and the dielectric constant of the deposited SiO{sub 2} layer were determined separately, and the elastic constants and their temperature coefficients were estimated by fitting the experimental velocity and TCD data, respectively. The deviation in the dielectric constant and the density in comparison to the bulk was insignificant, and the estimated values of the elastic constants (C{sub 11} = 0.75x10{sup 11} N m{sup -2} and C{sub 44} 0.225x10{sup 11} N m{sup -2}) were found to be lower, and the respective temperature coefficients (5.0x10{sup -4} deg C{sup -1} and 2.0x10{sup -4} deg C{sup -1}) were high in comparison to the bulk material parameters.

Unifying the criteria of elastic stability of solids

International Nuclear Information System (INIS)

Wang Hao; Li Mo

2012-01-01

The elastic stability criterion formulated by Born is based on the convexity requirement of the equilibrium free energy F of a stress-free crystal under small strain fluctuation, that demands the elastic constant tensor C to be positive definite, |C| > 0. For a crystal subject to an external stress, Hill specifies that for the crystal to be stable, the difference between its internal energy change δE and the work done to the system δW must be positive, i.e. δE - δW > 0. Polanyi, Frenkel, and Orowan proposed a different stability criterion based on stress increment for a loaded system, τ(ε + Δε) - τ(ε) > 0 until the limit is reached at dτ/dε = 0. Although known empirically, the formal connection between the different criteria has not been established rigorously. Using finite deformation theory, we show quite simply that the different formulations of the stability criteria originate from the same necessary condition for the convexity of the free energy of the system subject to external loading, f = F - W. However, in practice caution must be taken in implementation of the different criteria; they may lead to quite different results, especially when stability bifurcation occurs. (paper)

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)

First-principle calculations of the structural, elastic and bonding properties of Cs{sub 2}NaLnCl{sub 6} (Ln=La–Lu) cubic elpasolites

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.

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

Elasticity and wave velocity in fcc iron (austenite) at elevated temperatures - Experimental verification of ab-initio calculations.

Science.gov (United States)

Hutchinson, Bevis; Malmström, Mikael; Lönnqvist, Johan; Bate, Pete; Ehteshami, Hossein; Korzhavyi, Pavel A

2018-07-01

High temperature crystal elasticity constants for face centred cubic austenite are important for interpreting the ultrasonic properties of iron and steels but cannot be determined by normal single crystal methods. Values of these constants have recently been calculated using an ab-initio approach and the present work was carried out to test their applicability using laser-ultrasonic measurements. Steel samples having a known texture were examined at temperatures between 800 °C and 1100 °C to measure the velocity of longitudinal P-waves which were found to be in good agreement with modelled values. Copyright © 2018 Elsevier B.V. All rights reserved.

Anisotropic elasticity of silicon and its application to the modelling of X-ray optics

International Nuclear Information System (INIS)

Zhang, Lin; Barrett, Raymond; Cloetens, Peter; Detlefs, Carsten; Sanchez del Rio, Manuel

2014-01-01

Anisotropic elasticity of single-crystal silicon, applications to modelling of a bent X-ray mirror, and thermal deformation of a liquid-nitrogen-cooled monochromator crystal are presented. The crystal lattice of single-crystal silicon gives rise to anisotropic elasticity. The stiffness and compliance coefficient matrix depend on crystal orientation and, consequently, Young’s modulus, the shear modulus and Poisson’s ratio as well. Computer codes (in Matlab and Python) have been developed to calculate these anisotropic elasticity parameters for a silicon crystal in any orientation. These codes facilitate the evaluation of these anisotropy effects in silicon for applications such as microelectronics, microelectromechanical systems and X-ray optics. For mechanically bent X-ray optics, it is shown that the silicon crystal orientation is an important factor which may significantly influence the optics design and manufacturing phase. Choosing the appropriate crystal orientation can both lead to improved performance whilst lowering mechanical bending stresses. The thermal deformation of the crystal depends on Poisson’s ratio. For an isotropic constant Poisson’s ratio, ν, the thermal deformation (RMS slope) is proportional to (1 + ν). For a cubic anisotropic material, the thermal deformation of the X-ray optics can be approximately simulated by using the average of ν 12 and ν 13 as an effective isotropic Poisson’s ratio, where the direction 1 is normal to the optic surface, and the directions 2 and 3 are two normal orthogonal directions parallel to the optical surface. This average is independent of the direction in the optical surface (the crystal plane) for Si(100), Si(110) and Si(111). Using the effective isotropic Poisson’s ratio for these orientations leads to an error in thermal deformation smaller than 5.5%

Anisotropic elasticity of silicon and its application to the modelling of X-ray optics

Energy Technology Data Exchange (ETDEWEB)

Zhang, Lin, E-mail: zhang@esrf.fr; Barrett, Raymond; Cloetens, Peter; Detlefs, Carsten; Sanchez del Rio, Manuel [European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, BP 220, 38043 Grenoble (France)

2014-04-04

Anisotropic elasticity of single-crystal silicon, applications to modelling of a bent X-ray mirror, and thermal deformation of a liquid-nitrogen-cooled monochromator crystal are presented. The crystal lattice of single-crystal silicon gives rise to anisotropic elasticity. The stiffness and compliance coefficient matrix depend on crystal orientation and, consequently, Young’s modulus, the shear modulus and Poisson’s ratio as well. Computer codes (in Matlab and Python) have been developed to calculate these anisotropic elasticity parameters for a silicon crystal in any orientation. These codes facilitate the evaluation of these anisotropy effects in silicon for applications such as microelectronics, microelectromechanical systems and X-ray optics. For mechanically bent X-ray optics, it is shown that the silicon crystal orientation is an important factor which may significantly influence the optics design and manufacturing phase. Choosing the appropriate crystal orientation can both lead to improved performance whilst lowering mechanical bending stresses. The thermal deformation of the crystal depends on Poisson’s ratio. For an isotropic constant Poisson’s ratio, ν, the thermal deformation (RMS slope) is proportional to (1 + ν). For a cubic anisotropic material, the thermal deformation of the X-ray optics can be approximately simulated by using the average of ν{sub 12} and ν{sub 13} as an effective isotropic Poisson’s ratio, where the direction 1 is normal to the optic surface, and the directions 2 and 3 are two normal orthogonal directions parallel to the optical surface. This average is independent of the direction in the optical surface (the crystal plane) for Si(100), Si(110) and Si(111). Using the effective isotropic Poisson’s ratio for these orientations leads to an error in thermal deformation smaller than 5.5%.

Self-organized defect strings in two-dimensional crystals.

Science.gov (United States)

Lechner, Wolfgang; Polster, David; Maret, Georg; Keim, Peter; Dellago, Christoph

2013-12-01

Using experiments with single-particle resolution and computer simulations we study the collective behavior of multiple vacancies injected into two-dimensional crystals. We find that the defects assemble into linear strings, terminated by dislocations with antiparallel Burgers vectors. We show that these defect strings propagate through the crystal in a succession of rapid one-dimensional gliding and rare rotations. While the rotation rate decreases exponentially with the number of defects in the string, the diffusion constant is constant for large strings. By monitoring the separation of the dislocations at the end points, we measure their effective interactions with high precision beyond their spontaneous formation and annihilation, and we explain the double-well form of the dislocation interaction in terms of continuum elasticity theory.

Extension of an anisotropic creep model to general high temperature deformation of a single crystal superalloy

International Nuclear Information System (INIS)

Pan, L.M.; Ghosh, R.N.; McLean, M.

1993-01-01

A physics based model has been developed that accounts for the principal features of anisotropic creep deformation of single crystal superalloys. The present paper extends this model to simulate other types of high temperature deformation under strain controlled test conditions, such as stress relaxation and tension tests at constant strain rate in single crystals subject to axial loading along an arbitrary crystal direction. The approach is applied to the SRR99 single crystal superalloy where a model parameter database is available, determined via analysis of a database of constant stress creep curves. A software package has been generated to simulate the deformation behaviour under complex stress-strain conditions taking into account anisotropic elasticity. (orig.)

First principles investigation of structural, electronic, elastic and thermal properties of rare-earth-doped titanate Ln2TiO5

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.

Thermo-elastic Green's functions for an infinite bi-material of one-dimensional hexagonal quasi-crystals

International Nuclear Information System (INIS)

Li, P.D.; Li, X.Y.; Zheng, R.F.

2013-01-01

This Letter is concerned with thermo-elastic fundamental solutions of an infinite space, which is composed of two half-infinite bodies of different one-dimensional hexagonal quasi-crystals. A point thermal source is embedded in a half-space. The interface can be either perfectly bonded or smoothly contacted. On the basis of the newly developed general solution, the temperature-induced elastic field in full space is explicitly presented in terms of elementary functions. The interactions among the temperature, phonon and phason fields are revealed. The present work can play an important role in constructing farther analytical solutions for crack, inclusion and dislocation problems. -- Highlights: ► Green's functions are constructed in terms of 10 quasi-harmonic functions. ► Thermo-elastic field of a 1D hexagonal QC bi-material body is expressed explicitly. ► Both perfectly bonded and smoothly contacted interfaces are considered

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

Science.gov (United States)

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.

Dispersion relations of elastic waves in one-dimensional piezoelectric/piezomagnetic phononic crystal with initial stresses.

Science.gov (United States)

Guo, Xiao; Wei, Peijun

2016-03-01

The dispersion relations of elastic waves in a one-dimensional phononic crystal formed by periodically repeating of a pre-stressed piezoelectric slab and a pre-stressed piezomagnetic slab are studied in this paper. The influences of initial stress on the dispersive relation are considered based on the incremental stress theory. First, the incremental stress theory of elastic solid is extended to the magneto-electro-elasto solid. The governing equations, constitutive equations, and boundary conditions of the incremental stresses in a magneto-electro-elasto solid are derived with consideration of the existence of initial stresses. Then, the transfer matrices of a pre-stressed piezoelectric slab and a pre-stressed piezomagnetic slab are formulated, respectively. The total transfer matrix of a single cell in the phononic crystal is obtained by the multiplication of two transfer matrixes related with two adjacent slabs. Furthermore, the Bloch theorem is used to obtain the dispersive equations of in-plane and anti-plane Bloch waves. The dispersive equations are solved numerically and the numerical results are shown graphically. The oblique propagation and the normal propagation situations are both considered. In the case of normal propagation of elastic waves, the analytical expressions of the dispersion equation are derived and compared with other literatures. The influences of initial stresses, including the normal initial stresses and shear initial stresses, on the dispersive relations are both discussed based on the numerical results. Copyright © 2015 Elsevier B.V. All rights reserved.

First-principles calculation of the structural and elastic properties of ternary metal nitrides TaxMo1-xN and TaxW1-xN

Science.gov (United States)

Bouamama, Kh.; Djemia, P.; Benhamida, M.

2015-09-01

First-principles pseudo-potentials calculations of the mixing enthalpy, of the lattice constants a0 and of the single-crystal elastic constants cij for ternary metal nitrides TaxMe1-xN (Me=Mo or W) alloys considering the cubic B1-rocksalt structure is carried out. For disordered ternary alloys, we employ the virtual crystal approximation VCA in which the alloy pseudopotentials are constructed within a first-principles VCA scheme. The supercell method SC is also used for ordered structures in order to evaluate clustering effects. We find that the mixing enthalpy still remains negative for TaxMe1-xN alloys in the whole composition range which implies these cubic TaxMo1-xN and TaxW1-xN ordered solid solutions are stable. We investigate the effect of Mo and W alloying on the trend of the mechanical properties of TaN. The effective shear elastic constant c44, the Cauchy pressure (c12-c44), and the shear to bulk modulus G/B ratio are used to discuss, respectively, the mechanical stability of the ternary structure and the brittle/ductile behavior in reference to TaN, MeN alloys. We determine the onset transition from the unstable structure to the stable one B1-rocksalt from the elastic stability criteria when alloying MeN with Ta. In a second stage, in the frame of anisotropic elasticity, we estimate by one homogenization method the averaged constants of the polycrystalline TaxMe1-xN alloys considering the special case of an isotropic medium with no crystallographic texture.

Elastic energy for reflection-symmetric topologies

International Nuclear Information System (INIS)

Majumdar, A; Robbins, J M; Zyskin, M

2006-01-01

Nematic liquid crystals in a polyhedral domain, a prototype for bistable displays, may be described by a unit-vector field subject to tangent boundary conditions. Here we consider the case of a rectangular prism. For configurations with reflection-symmetric topologies, we derive a new lower bound for the one-constant elastic energy. For certain topologies, called conformal and anticonformal, the lower bound agrees with a previous result. For the remaining topologies, called nonconformal, the new bound is an improvement. For nonconformal topologies we derive an upper bound, which differs from the lower bound by a factor depending only on the aspect ratios of the prism

On possible contribution of standing wave like spacer dynamics in polymer liquid crystals to quasi-elastic cold neutron scattering spectra

International Nuclear Information System (INIS)

Jecl, R.; Cvikl, B.

1998-01-01

The quasi-elastic cold neutron incoherent scattering law, QNS, for the assumed case of transversal standing wave type of motion of the linear chain a spacer-of the polyacrylate polymer liquid crystal, based upon the random walk of the particle between two perfectly potential barriers, is derived. The spacer protons are taken to vibrate (within the stationary plane) transversely to the line joining the oxygen atoms in a way where they are all simultaneously displaced in the same direction with amplitudes of the standing wave fundamental mode of the vibration excited. The calculated relevant incoherent scattering law is found to be a non-distinct function of the scattering vector Q, in the sense that the postulated dynamical effect of the spacer protons causes the peak value of the calculated incoherent scattering law, S(Q,ω), to remain constant throughout the experimentally accessible range of the scattering vector Q. It appears that, when the experimental resolution broadening effects is taken into account, the contribution of the postulated dynamical behavior to the measured QNS spectra might be small, particularly so, if dome additional motion of the scatters is present, and consequently the standing wave like spacer dynamics in polymer liquid crystals will be very difficult to be identified uniquely in the quasielastic neutron scattering experiments.(author)

Elastic softness of hybrid lead halide perovskites

KAUST Repository

Ferreira, A. C.

2018-01-26

Much recent attention has been devoted towards unravelling the microscopic optoelectronic properties of hybrid organic-inorganic perovskites (HOP). Here we investigate by coherent inelastic neutron scattering spectroscopy and Brillouin light scattering, low frequency acoustic phonons in four different hybrid perovskite single crystals: MAPbBr3, FAPbBr3, MAPbI3 and α-FAPbI3 (MA: methylammonium, FA: formamidinium). We report a complete set of elastic constants caracterized by a very soft shear modulus C44. Further, a tendency towards an incipient ferroelastic transition is observed in FAPbBr3. We observe a systematic lower sound group velocity in the technologically important iodide-based compounds compared to the bromide-based ones. The findings suggest that low thermal conductivity and hot phonon bottleneck phenomena are expected to be enhanced by low elastic stiffness, particularly in the case of the ultrasoft α-FAPbI3.

Metric approach for sound propagation in nematic liquid crystals

Science.gov (United States)

Pereira, E.; Fumeron, S.; Moraes, F.

2013-02-01

In the eikonal approach, we describe sound propagation near topological defects of nematic liquid crystals as geodesics of a non-Euclidian manifold endowed with an effective metric tensor. The relation between the acoustics of the medium and this geometrical description is given by Fermat's principle. We calculate the ray trajectories and propose a diffraction experiment to retrieve information about the elastic constants.

Elastic and hydrodynamic torques on a colloidal disk within a nematic liquid crystal.

Science.gov (United States)

Rovner, Joel B; Borgnia, Dan S; Reich, Daniel H; Leheny, Robert L

2012-10-01

The orientationally dependent elastic energy and hydrodynamic behavior of colloidal disks with homeotropic surface anchoring suspended in the nematic liquid crystal 4-cyano-4'-pentylbiphenyl (5CB) have been investigated. In the absence of external torques, the disks align with the normal of the disk face â parallel to the nematic director n[over ^]. When a magnetic field is applied, the disks rotate â by an angle θ so that the magnetic torque and the elastic torque caused by distortion of the nematic director field are balanced. Over a broad range of angles, the elastic torque increases linearly with θ in quantitative agreement with a theoretical prediction based on an electrostatic analogy. When the disks are rotated to angles θ>π/2, the resulting large elastic distortion makes the disk orientation unstable, and the director undergoes a topological transition in which θ→π-θ. In the transition, a defect loop is shed from the disk surface, and the disks spin so that â sweeps through π radians as the loop collapses back onto the disk. Additional measurements of the angular relaxation of disks to θ=0 following removal of the external torque show a quasi-exponential time dependence from which an effective drag viscosity for the nematic can be extracted. The scaling of the angular time dependence with disk radius and observations of disks rotating about â indicate that the disk motion affects the director field at surprisingly modest Ericksen numbers.

Twinning processes in Cu-Al-Ni martensite single crystals investigated by neutron single crystal diffraction method

International Nuclear Information System (INIS)

Molnar, P.; Sittner, P.; Novak, V.; Lukas, P.

2008-01-01

A neutron single crystal diffraction method for inspecting the quality of martensite single crystals is introduced. True interface-free martensite single crystals are indispensable for, e.g. measurement of elastic constants of phases by ultrasonic techniques. The neutron diffraction method was used to detect and distinguish the presence of individual lattice correspondence variants of the 2H orthorhombic martensite phase in Cu-Al-Ni as well as to follow the activity of twinning processes during the deformation test on the martensite variant single crystals. When preparing the martensite single variant prism-shaped crystals by compression deformation method, typically a small fraction of second unwanted martensitic variant (compound twin) remains in the prism samples. Due to the very low stress (∼1 MPa) for the compound twinning in many shape memory alloys, it is quite difficult not only to deplete the martensite prisms of all internal interfaces but mainly to keep them in the martensite single variant state for a long time needed for further investigations

Low-temperature elastic properties of YbSbPt probed by ultrasound measurements

Science.gov (United States)

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.

Kelvin Notation for Stabilizing Elastic-Constant Inversion Notation Kelvin pour stabiliser l'inversion de constantes élastiques

Directory of Open Access Journals (Sweden)

Dellinger J.

2006-12-01

Full Text Available Inverting a set of core-sample traveltime measurements for a complete set of 21 elastic constants is a difficult problem. If the 21 elastic constants are directly used as the inversion parameters, a few bad measurements or an unfortunate starting guess may result in the inversion converging to a physically impossible solution . Even given perfect data, multiple solutions may exist that predict the observed traveltimes equally well. We desire the inversion algorithm to converge not just to a physically possible solution, but to the best(i. e. most physically likely solution of all those allowed. We present a new parameterization that attempts to solve these difficulties. The search space is limited to physically realizable media by making use of the Kelvin eigenstiffness-eigentensor representation of the 6 x 6 elastic stiffness matrix. Instead of 21 stiffnesses, there are 6 eigenstiffness parametersand 15 rotational parameters . The rotational parameters are defined using a Lie-algebra representation that avoids the artificial degeneracies and coordinate-system bias that can occur with standard polar representations. For any choice of these 21 real parameters, the corresponding stiffness matrix is guaranteed to be physically realizable. Furthermore, all physically realizable matrices can be represented in this way. This new parameterization still leaves considerable latitude as to which linear combinations of the Kelvin parameters to use, and how they should be ordered. We demonstrate that by careful choice and ordering of the parameters, the inversion can be relaxedfrom higher to lower symmetry simply by adding a few more parameters at a time. By starting from isotropy and relaxing to the general result in stages (isotropy, transverse isotropy, orthorhombic, general, we expect that the method should find the solution that is closest to isotropy of all those that fit the data. L'inversion d'un ensemble de mesures du temps de parcours d

AELAS: Automatic ELAStic property derivations via high-throughput first-principles computation

Science.gov (United States)

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

Phase properties of elastic waves in systems constituted of adsorbed diatomic molecules on the (001) surface of a simple cubic crystal

Science.gov (United States)

Deymier, P. A.; Runge, K.

2018-03-01

A Green's function-based numerical method is developed to calculate the phase of scattered elastic waves in a harmonic model of diatomic molecules adsorbed on the (001) surface of a simple cubic crystal. The phase properties of scattered waves depend on the configuration of the molecules. The configurations of adsorbed molecules on the crystal surface such as parallel chain-like arrays coupled via kinks are used to demonstrate not only linear but also non-linear dependency of the phase on the number of kinks along the chains. Non-linear behavior arises for scattered waves with frequencies in the vicinity of a diatomic molecule resonance. In the non-linear regime, the variation in phase with the number of kinks is formulated mathematically as unitary matrix operations leading to an analogy between phase-based elastic unitary operations and quantum gates. The advantage of elastic based unitary operations is that they are easily realizable physically and measurable.

Anisotropy in elastic properties of TiSi2 (C49, C40 and C54), TiSi and Ti5Si3: an ab-initio density functional study

International Nuclear Information System (INIS)

Niranjan, Manish K

2015-01-01

We present a comparative study of the anisotropy in the elastic properties of the C49, C54 and C40 phases of TiSi 2 , as well as orthorhombic TiSi and hexagonal Ti 5 Si 3 . The elastic constants, elastic moduli, Debye temperature and sound velocities are computed within the framework of density functional theory. The computed values of the elastic constants and moduli are found to be in excellent agreement with available experimental values. The average elastic moduli, such as Young’s modulus, shear modulus, bulk modulus and Poisson’s ratio, of polycrystalline aggregates are computed using the computed elastic constants of single crystals. The anisotropy in elastic properties is analyzed using estimates of shear anisotropic factors, bulk modulus anisotropic factors and variations in Young’s and bulk moduli in different crystallographic directions. Among the Ti–Si phases, the computed directional Young’s modulus profiles of C49 TiSi 2 and C40 TiSi 2 are found to be quite similar to those of bulk Si and Ti, respectively. In addition to the elastic properties, the electronic structure of five Ti–Si phases is studied. The density of states and planar charge density profiles reveal mixed covalent–metallic bonding in all Ti–Si phases. (paper)

Properties of melt-grown single crystals of 'YB/sub 68/'

Energy Technology Data Exchange (ETDEWEB)

Slack, G A; Oliver, D W; Brower, G D; Young, J D [General Electric Co., Schenectady, N.Y. (USA). Research and Development Center

1977-01-01

Single crystals of yttrium boride YB/sub n/ with n = 61 +- 3 were grown from the melt. Precision density and lattice parameter measurements indicate a congruent melting point at n = 61.7 and a stoichiometric composition at n = 68. Measurements of elastic constants, acoustic attenuation, electrical resistivity and optical absorption are presented. High resolution transmission electron microscopy reveals a complex crystal structure similar to that found by using X-rays. A comparison of the properties of YB/sub n/ with those of ..beta..-boron show that there are many similarities.

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

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)

Crystal growth, structure, defects, mechanical and spectral properties of Nd{sub 0.01}:Gd{sub 0.89}La{sub 0.1}NbO{sub 4} mixed crystal

Energy Technology Data Exchange (ETDEWEB)

Ding, Shoujun; Lu, Wancheng; Xu, Jinrui [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui Province (China); University of Science and Technology of China, Hefei (China); Zhang, Qingli; Luo, Jianqiao; Liu, Wenpeng; Sun, Guihua; Sun, Dunlu [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui Province (China)

2017-10-15

A novel mixed laser crystal of Nd:GdLaNbO{sub 4} (Nd:GLNO) was grown successfully by conventional Czochralski method. The unit cell parameters were obtained by Rietveld refinement method. The density of the as-grown crystal was measured by Archimedean buoyancy method and calculated in theory. Absorption spectrum of Nd:GLNO crystal was recorded at room temperature, and 11 absorption peaks were assigned. The defects of Nd:GLNO crystal were revealed by using chemical etching method with phosphoric acid as etchant. The mechanical properties (including hardness, yield strength, elastic stiffness constant, fracture toughness and brittleness index) were systemically estimated based on Vickers hardness test. All these obtained results play a quite important role in further investigation of Nd:GLNO crystal. (orig.)

Study of intrinsic anchoring in nematic liquid crystals based on modified Gruhn-Hess pair potential

International Nuclear Information System (INIS)

Zhang Zhidong; Zhang Yanjun

2008-01-01

A nematic liquid crystal slab composed of N molecular layers is investigated using a simple cubic lattice model, based upon the molecular pair potential which is spatially anisotropic and dependent on elastic constants of liquid crystals. A perfect nematic order is assumed in the theoretical treatment, which means the orientation of the molecular long axis coincides with the director of liquid crystal and the total free energy equals to the total interaction energy. We present a modified Gruhn-Hess model, which is relative to the splay-bend elastic constant K 13 . Furthermore, we have studied the free nematic interfacial behavior (intrinsic anchoring) by this model in the assumption of the perfect nematic order. We find that the preferred orientation at the free interface and the intrinsic anchoring strength change with the value of modification, and that the director profile can be determined by the competition of the intrinsic anchoring with external forces present in the system. Also we simulate the intrinsic anchoring at different temperatures using Monte Carlo method and the simulation results show that the intrinsic anchoring favors planar alignment and the free interface is more disordered than the bulk

Rate constants and mechanisms for the crystallization of Al nano-goethite under environmentally relevant conditions

Science.gov (United States)

Bazilevskaya, Ekaterina; Archibald, Douglas D.; Martínez, Carmen Enid

2012-07-01

Mobile inorganic and organic nanocolloidal particles originate-from and interact-with bulk solid phases in soil and sediment environments, and as such, they contribute to the dynamic properties of environmental systems. In particular, ferrihydrite and (nano)goethite are the most abundant of nanocolloidal Fe oxy(hydr)oxides in these environments. We therefore investigated the ferrihydrite to goethite phase transformation using experimental reaction conditions that mimicked environmental conditions where the formation of nanocolloidal Fe oxy(hydr)oxides may occur: slow titration of dilute solutions to pH 5 at 25 °C with and without 2 mol% Al. Subsequently, the rate constants from 54-d nano-goethite aging/crystallization experiments at 50 °C were determined using aliquots pulled for vibrational spectroscopy (including multivariate curve resolution, MCR, analyses of infrared spectra) and synchrotron-based X-ray diffraction (XRD). We also present a mechanistic model that accounts for the nano-goethite crystallization observed by the aforementioned techniques, and particle structural characteristics observed by dynamic light scattering (DLS) and transmission electron microscopy (TEM). In contrast to the common assumption that metastable ferrihydrite precipitates first, before it transforms to goethite, the presence of characteristic infrared bands in freshly synthesized nanoparticle suspensions indicate goethite can precipitate directly from solution under environmentally relevant conditions: low Fe concentration, ambient temperature, and pH maintained at 5. However, the presence of 2 mol% Al prevented direct goethite precipitation. Rate constants obtained by fitting the contributions from the MCR-derived goethite-like component to the OH-stretching region were (7.4 ± 1.1) × 10-7 s-1 for 0% Al and (4.2 ± 0.4) × 10-7 s-1 for 2 mol% Al suspensions. Rate constants derived from intensities of OH-bending infrared vibrations (795 and 895 cm-1) showed similar values

Full elastic tensor of a crystal of the superhard compound ReB{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Levine, J.B. [Department of Chemistry and Biochemistry and California NanoSystems Institute, University of California, Los Angeles, CA 90095-1569 (United States); Betts, J.B. [National High Magnetic Field Laboratory, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Garrett, J.D. [Brockhouse Institute for Materials Research, McMaster University, Hamilton, Ontario, L8S 4M1 (Canada); Guo, S.Q. [Composites Group, National Institute for Materials Science, Tsukuba 3050047 (Japan); Eng, J.T. [Department of Chemistry and Biochemistry and California NanoSystems Institute, University of California, Los Angeles, CA 90095-1569 (United States); Migliori, A., E-mail: migliori@cybermesa.com [National High Magnetic Field Laboratory, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Kaner, R.B., E-mail: kaner@chem.ucla.edu [Department of Chemistry and Biochemistry and California NanoSystems Institute, University of California, Los Angeles, CA 90095-1569 (United States)] [Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095-1595 (United States)

2010-03-15

The search for superhard materials, driven by their widespread use in industrial applications, highlights one of the most difficult problems in the field of materials science: the accurate characterization of a material's intrinsic physical properties. This paper reports on the full elastic tensor of two polycrystalline isotropic specimens and one specimen of ReB{sub 2} consisting of highly oriented grains. The high-monocrystal bulk modulus value extracted from the grain-oriented specimen, measured by resonant ultrasound spectroscopy, validates the ultra-incompressibility of ReB{sub 2}. An observed hardness of 40 GPa and a Debye temperature of 731 K were calculated for the ReB{sub 2} crystal, confirming its superhard and super-stiff properties. All the measured moduli of the ReB{sub 2} grain-oriented crystal exceed the comparable ones for the polycrystal by amounts that cannot be explained by averaging over direction, which may reveal why recent measurements reported on ReB{sub 2} containing excess boron yield values that are not as hard or incompressible as the crystal.

Elasticity of Hard-Spheres-And-Tether Systems

International Nuclear Information System (INIS)

Farago, O.; Kantor, Y.

1999-01-01

Physical properties of a large class of systems ranging from noble gases to polymers and rubber are primarily determined by entropy, while the internal energy plays a minor role. Such systems can be conveniently modeled and numerically studied using ''hard' (i.e., ''infinity-or-zero'') potentials, such as hard sphere repulsive interactions, or inextensible (''tether'') bonds which limit the distance between the bonded monomers, but have zero energy at all permitted distances. The knowledge of elastic constants is very important for understanding the behavior of entropy-dominated systems. Computational methods for determination of the elastic constants in such systems are broadly classified into ''strain'' methods and (fluctuation methods. In the former, the elastic constants are extracted from stress-strain relations, while in the latter they are determined from measurements of stress fluctuations. The fluctuation technique usually enables more accurate and well-controlled determination of the elastic constants since in this method the elastic constants are computed directly from simulations of the un strained system with no need to deform the simulation cell and perform numerical differentiations. For central forces systems, the original ''fluctuation'' formalism can be applied provided the pair potential is twice differentiable. We have extended this formalism to apply to hard-spheres-and-tether models in which this requirement is not fulfilled. We found that for such models the components of the tensor of elastic constants can be related to (two-, three- and four-point) probability densities of contacts between hard spheres and stretched bonds. We have tested our formalism on simple (phantom networks and three-dimensional hard spheres systems

Elastic properties of uniaxial-fiber reinforced composites - General features

Science.gov (United States)

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).

Test of parameter-free local pseudopotential for the study of dynamical elastic constants - Cu as a prototype

Science.gov (United States)

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.

Field Dependence of Elastic Constants in the Bilayer Manganite: (La1-z Prz )1.2Sr1.8Mn2O7 for z=0.6

International Nuclear Information System (INIS)

Nakanishi, Y.; Shimomura, K.; Matasukawa, M.; Yoshizawa, M.; Apost, M.; Suryanarayanan, R.; Revcolevischi, A.

2003-01-01

Elastic properties of the Pr-doped bilayer manganite: (La 1-z Pr z ) 1.2 Sr 1.8 Mn 2 O 7 for z=0.6 was investigated by means of the ultrasonic measurement. No remarkable anomaly was observed around the transition temperature in the temperature dependence of C 33 in zero field. A pronounced elastic anomaly, however, has been observed around the magnetic phase transition field Ht in the longitudinal elastic constants C 11 , indicating the phase can be induced in magnetic fields. The transition accompanies a large hysteresis, implying the ordered state to be so-called ''orbital-glass state''. The origin of observed elastic anomalies are discussed in terms of the coupling between elastic strains and magnetic moments of Mn ions, and a change of carrier numbers. (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

X-Ray Microbeam Measurements of Individual Dislocation Cell Elastic Strains in Deformed Single-Crystal Copper

Energy Technology Data Exchange (ETDEWEB)

Levine, Lyle E. [National Institute of Standards and Technology (NIST); Larson, Ben C [ORNL; Yang, Wenge [ORNL; Kassner, Michael E. [University of Southern California; Tischler, Jonathan Zachary [ORNL; Delos-Reyes, Michael A. [University of Southern California; Fields, Richard J. [National Institute of Standards and Technology (NIST); Liu, Wenjun [ORNL

2006-01-01

The distribution of elastic strains at the submicrometre length scale within deformed metal single crystals has remarkably broad implications for our understanding of important physical phenomena. These include the evolution of the complex dislocation structures that govern mechanical behaviour within individual grains, the transport of dislocations through such structures, changes in mechanical properties that occur during reverse loading (for example, sheet-metal forming and fatigue), and the analyses of diffraction line profiles for microstructural studies of these phenomena.

First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)

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.

Ab initio elastic properties and tensile strength of crystalline hydroxyapatite.

Science.gov (United States)

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.

Calculated temperature dependence of elastic constants and phonon dispersion of hcp and bcc beryllium

Science.gov (United States)

Hahn, Steven; Arapan, Sergiu; Harmon, Bruce; Eriksson, Olle

2011-03-01

Conventional first principle methods for calculating lattice dynamics are unable to calculate high temperature thermophysical properties of materials containing modes that are entropically stabilized. In this presentation we use a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD) to study the hcp to bcc transition (1530 K) in beryllium. The SCAILD method goes beyond the harmonic approximation to include phonon-phonon interactions and produces a temperature-dependent phonon dispersion. In the high temperature bcc structure, phonon-phonon interactions dynamically stabilize the N-point phonon. Fits to the calculated phonon dispersion were used to determine the temperature dependence of the elastic constants in the hcp and bcc phases. Work at the Ames Laboratory was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

Steady-state crack growth in single crystals under Mode I loading

DEFF Research Database (Denmark)

Juul, Kristian Jørgensen; Nielsen, Kim Lau; Niordson, Christian Frithiof

2017-01-01

The active plastic zone that surrounds the tip of a sharp crack growing under plane strain Mode I loading conditions at a constant velocity in a single crystal is studied. Both the characteristics of the plastic zone and its effect on the macroscopic toughness is investigated in terms of crack tip...... that the largest shielding effect develops in HCP crystals, while the lowest shielding exists for FCC crystals. Rate-sensitivity is found to affect the plastic zone size, but the characteristics overall remain similar for each individual crystal structure. An increasing rate-sensitivity at low crack velocities...... shielding due to plasticity (quantified by employing the Suo, Shih, and Varias set-up). Three single crystals (FCC, BCC, HCP) are modelled in a steady-state elastic visco-plastic framework, with emphasis on the influence of rate-sensitivity and crystal structures. Distinct velocity discontinuities...

Evaluation of elastic constants of materials using the frequency spectrum

International Nuclear Information System (INIS)

Silva Neto, Ramiro J. da; Baroni, Douglas B.; Bittencourt, Marcelo de S.Q.

2015-01-01

The characterization of materials made with the support of non-destructive techniques has great importance in industrial applications. The ultrasonic techniques are distinguished by good resolution to measure small variations of wave velocities as a result of changes in the character suffered by a particular material. In general these ultrasonic techniques are studied in the time domain, which represents an experimental difficulties when thin materials are analyzed, as well as to attenuate the ultrasonic signal drastically. An ultrasonic technique that uses the frequency domain is used in this study aiming to provide good time measurements to calculate the elastic constants of the first order in an aluminum alloy 6351. With the aid of a statistical approach was possible to have good results of tests performed when compared by a time domain technique already well explored in Ultrasound works produced in the Nuclear Engineering Institute Laboratory (LABUS / IEN) and also presented in most of the package, in good agreement with the theoretical model established in literature and used to validate the experiment, which was found in the results with good approximation. The relevance of this work in the nuclear area is associated with the interest to know the mechanical properties of structural components of the nuclear industry, which is currently studied as a rule, resorting to the computer simulations or previously during the operation of the system. (author)

Evaluation of elastic constants of materials using the frequency spectrum

Energy Technology Data Exchange (ETDEWEB)

Silva Neto, Ramiro J. da; Baroni, Douglas B.; Bittencourt, Marcelo de S.Q., E-mail: ramirobd@gmail.com [Instituto de Engenharia Nuclear (IEN/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Departamento de Materiais Nucleares. Laboratorio de Ultrassom

2015-07-01

The characterization of materials made with the support of non-destructive techniques has great importance in industrial applications. The ultrasonic techniques are distinguished by good resolution to measure small variations of wave velocities as a result of changes in the character suffered by a particular material. In general these ultrasonic techniques are studied in the time domain, which represents an experimental difficulties when thin materials are analyzed, as well as to attenuate the ultrasonic signal drastically. An ultrasonic technique that uses the frequency domain is used in this study aiming to provide good time measurements to calculate the elastic constants of the first order in an aluminum alloy 6351. With the aid of a statistical approach was possible to have good results of tests performed when compared by a time domain technique already well explored in Ultrasound works produced in the Nuclear Engineering Institute Laboratory (LABUS / IEN) and also presented in most of the package, in good agreement with the theoretical model established in literature and used to validate the experiment, which was found in the results with good approximation. The relevance of this work in the nuclear area is associated with the interest to know the mechanical properties of structural components of the nuclear industry, which is currently studied as a rule, resorting to the computer simulations or previously during the operation of the system. (author)

Effect of plastic deformation and strain history on X-ray elastic constants

International Nuclear Information System (INIS)

Iadicola, Mark A.; Foecke, Tim

2005-01-01

The use of X-ray diffraction to measure residual stress in a crystalline material is well known. This method is currently being reapplied to the surface measurement of in situ stresses during biaxial straining of sheet metal specimens. This leads to questions of precision and calibration of the method through plastic deformation. Little is known of the change, with plastic work, in the X-ray elastic constants (XECs) that are required by the technique for stress measurement. Experiments to determine the formability of various materials using this stress measurement technique in conjunction with a typical Marciniak test (with the Raghavan variation of specimen shapes) have been performed assuming a constant value for XECs. New results of calibration experiments are presented which admit the possibility of variation of the XECs with plastic strain history and initial texture of the material. Adjustment of the data from the previously performed formability experiments is shown. Additionally, various phenomena are captured including initial yielding, change of XECs with plastic strain level (both with uniaxial and biaxial strain histories), and some of the effects of texture on the technique. This technique has potential application in verification of the assumptions made during other standard testing methods (in-plane biaxial specimen geometries and bulge testing), verifying stress predictions from finite element analyses (i.e. benchmarking experiments such as BM3), analysis of stress states in localized deformation (yield point effects), and tracking of the effect of prestraining on material formability through the process of multistage forming

Phase-shift parametrization and extraction of asymptotic normalization constants from elastic-scattering data

Science.gov (United States)

Ramírez Suárez, O. L.; Sparenberg, J.-M.

2017-09-01

We introduce a simplified effective-range function for charged nuclei, related to the modified K matrix but differing from it in several respects. Negative-energy zeros of this function correspond to bound states. Positive-energy zeros correspond to resonances and "echo poles" appearing in elastic-scattering phase-shifts, while its poles correspond to multiple-of-π phase shifts. Padé expansions of this function allow one to parametrize phase shifts on large energy ranges and to calculate resonance and bound-state properties in a very simple way, independently of any potential model. The method is first tested on a d -wave 12C+α potential model. It is shown to lead to a correct estimate of the subthreshold-bound-state asymptotic normalization constant (ANC) starting from the elastic-scattering phase shifts only. Next, the 12C+α experimental p -wave and d -wave phase shifts are analyzed. For the d wave, the relatively large error bars on the phase shifts do not allow one to improve the ANC estimate with respect to existing methods. For the p wave, a value agreeing with the 12C(6Li,d )16O transfer-reaction measurement and with the recent remeasurement of the 16Nβ -delayed α decay is obtained, with improved accuracy. However, the method displays two difficulties: the results are sensitive to the Padé-expansion order and the simplest fits correspond to an imaginary ANC, i.e., to a negative-energy "echo pole," the physical meaning of which is still debatable.

Elastic and optical behaviour of some europium monochalcogenides

International Nuclear Information System (INIS)

Islam, A.K.M.A.; Shahdatullah, M.S.

1994-11-01

A study of the elastic and optical properties of some Eu-monochalcogenides with NaCl structure has been carried out in this paper. Various anharmonic properties e.g. thermal expansion, third order elastic constants, Grueneisen parameter, and the pressure and temperature derivatives of second order elastic constants of EuS and EuO are also studied. A comparison of the calculated elastic and dielectric properties with the available experimental results and other theoretical estimates gives an indication of the applicability of the methods applied. (author). 49 refs, 3 figs, 3 tabs

Numerical study of liquid crystal elastomers by a mixed finite element method

KAUST Repository

LUO, C.

2011-08-22

Liquid crystal elastomers present features not found in ordinary elastic materials, such as semi-soft elasticity and the related stripe domain phenomenon. In this paper, the two-dimensional Bladon-Terentjev-Warner model and the one-constant Oseen-Frank energy expression are combined to study the liquid crystal elastomer. We also impose two material constraints, the incompressibility of the elastomer and the unit director norm of the liquid crystal. We prove existence of minimiser of the energy for the proposed model. Next we formulate the discrete model, and also prove that it possesses a minimiser of the energy. The inf-sup values of the discrete linearised system are then related to the smallest singular values of certain matrices. Next the existence and uniqueness of the Lagrange multipliers associated with the two material constraints are proved under the assumption that the inf-sup conditions hold. Finally numerical simulations of the clamped-pulling experiment are presented for elastomer samples with aspect ratio 1 or 3. The semi-soft elasticity is successfully recovered in both cases. The stripe domain phenomenon, however, is not observed, which might be due to the relative coarse mesh employed in the numerical experiment. Possible improvements are discussed that might lead to the recovery of the stripe domain phenomenon. © Copyright Cambridge University Press 2011.

Applying a Bayesian Approach to Identification of Orthotropic Elastic Constants from Full Field Displacement Measurements

Directory of Open Access Journals (Sweden)

Le Riche R.

2010-06-01

Full Text Available A major challenge in the identification of material properties is handling different sources of uncertainty in the experiment and the modelling of the experiment for estimating the resulting uncertainty in the identified properties. Numerous improvements in identification methods have provided increasingly accurate estimates of various material properties. However, characterizing the uncertainty in the identified properties is still relatively crude. Different material properties obtained from a single test are not obtained with the same confidence. Typically the highest uncertainty is associated with respect to properties to which the experiment is the most insensitive. In addition, the uncertainty in different properties can be strongly correlated, so that obtaining only variance estimates may be misleading. A possible approach for handling the different sources of uncertainty and estimating the uncertainty in the identified properties is the Bayesian method. This method was introduced in the late 1970s in the context of identification [1] and has been applied since to different problems, notably identification of elastic constants from plate vibration experiments [2]-[4]. The applications of the method to these classical pointwise tests involved only a small number of measurements (typically ten natural frequencies in the previously cited vibration test which facilitated the application of the Bayesian approach. For identifying elastic constants, full field strain or displacement measurements provide a high number of measured quantities (one measurement per image pixel and hence a promise of smaller uncertainties in the properties. However, the high number of measurements represents also a major computational challenge in applying the Bayesian approach to full field measurements. To address this challenge we propose an approach based on the proper orthogonal decomposition (POD of the full fields in order to drastically reduce their

Applying a Bayesian Approach to Identification of Orthotropic Elastic Constants from Full Field Displacement Measurements

Science.gov (United States)

Gogu, C.; Yin, W.; Haftka, R.; Ifju, P.; Molimard, J.; Le Riche, R.; Vautrin, A.

2010-06-01

A major challenge in the identification of material properties is handling different sources of uncertainty in the experiment and the modelling of the experiment for estimating the resulting uncertainty in the identified properties. Numerous improvements in identification methods have provided increasingly accurate estimates of various material properties. However, characterizing the uncertainty in the identified properties is still relatively crude. Different material properties obtained from a single test are not obtained with the same confidence. Typically the highest uncertainty is associated with respect to properties to which the experiment is the most insensitive. In addition, the uncertainty in different properties can be strongly correlated, so that obtaining only variance estimates may be misleading. A possible approach for handling the different sources of uncertainty and estimating the uncertainty in the identified properties is the Bayesian method. This method was introduced in the late 1970s in the context of identification [1] and has been applied since to different problems, notably identification of elastic constants from plate vibration experiments [2]-[4]. The applications of the method to these classical pointwise tests involved only a small number of measurements (typically ten natural frequencies in the previously cited vibration test) which facilitated the application of the Bayesian approach. For identifying elastic constants, full field strain or displacement measurements provide a high number of measured quantities (one measurement per image pixel) and hence a promise of smaller uncertainties in the properties. However, the high number of measurements represents also a major computational challenge in applying the Bayesian approach to full field measurements. To address this challenge we propose an approach based on the proper orthogonal decomposition (POD) of the full fields in order to drastically reduce their dimensionality. POD is

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-plastic collapse of super-elastic shock waves in face-centered-cubic solids

International Nuclear Information System (INIS)

Zhakhovsky, Vasily V; Demaske, Brian J; Oleynik, Ivan I; Inogamov, Nail A; White, Carter T

2014-01-01

Shock waves in the [110] and [111] directions of single-crystal Al samples were studied using molecular dynamics (MD) simulations. Piston-driven simulations were performed to investigate the split shock-wave regime. At low piston velocities, the material is compressed initially to a metastable over-compressed elastic state leading to a super-elastic single shock wave. This metastable elastic state later collapses to a plastic state resulting in the formation of a two-wave structure consisting of an elastic precursor followed by a slower plastic wave. The single two-zone elastic-plastic shock-wave regime appearing at higher piston velocities was studied using moving window MD. The plastic wave attains the same average speed as the elastic precursor to form a single two-zone shock wave. In this case, repeated collapse of the highly over-compressed elastic state near the plastic shock front produces ultrashort triangle pulses that provide the pressure support for the leading elastic precursor.

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

Science.gov (United States)

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.

A method for determination of X-ray elastic constants of materials showing non-linear sin2ψ diagrams and its application to Zn-Ni-alloy electroplate

International Nuclear Information System (INIS)

Sasaki, Toshihiko; Kuramoto, Makoto; Yoshioka, Yasuo.

1990-01-01

This paper describes the method and the experiment for the determination of the x-ray elastic constants of Zn-Ni-alloy electroplate. For this material, the sin 2 ψ method is not adequate to use because this material shows severely curved sin 2 ψ diagrams. Therefore, a new method developed by the authors was explained first. This new method is effective for materials showing nonlinear sin 2 ψ diagrams. Secondly, the experiment was made on the application of this method to the Zn-Ni-alloy electroplate. And it was found out that the experimental data agreed well to the theory of this method. As a result, the following values were obtained as the x-ray elastic constants of the sample measured: (1+ν)/E=8.44 TPa -1 ν/E=2.02 TPa -1 (author)

Algebraic aspects of evolution partial differential equation arising in the study of constant elasticity of variance model from financial mathematics

Science.gov (United States)

Motsepa, Tanki; Aziz, Taha; Fatima, Aeeman; Khalique, Chaudry Masood

2018-03-01

The optimal investment-consumption problem under the constant elasticity of variance (CEV) model is investigated from the perspective of Lie group analysis. The Lie symmetry group of the evolution partial differential equation describing the CEV model is derived. The Lie point symmetries are then used to obtain an exact solution of the governing model satisfying a standard terminal condition. Finally, we construct conservation laws of the underlying equation using the general theorem on conservation laws.

Nonlinear Elasticity of Borocarbide Superconductor YNi2B2C: A First-Principles Study

Directory of Open Access Journals (Sweden)

Lili Liu

2017-01-01

Full Text Available First-principles calculations combined with homogeneous deformation methods are used to investigate the second- and third-order elastic constants of YNi2B2C with tetragonal structure. The predicted lattice constants and second-order elastic constants of YNi2B2C agree well with the available data. The effective second-order elastic constants are obtained from the second- and third-order elastic constants for YNi2B2C. Based on the effective second-order elastic constants, Pugh’s modulus ratio, Poisson’s ratio, and Vickers hardness of YNi2B2C under high pressure are further investigated. It is shown that the ductility of YNi2B2C increases with increasing pressure.

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.

Derivation of the optical constants of anisotropic

Science.gov (United States)

Aronson, J. R.; Emslie, A. G.; Smith, E. M.; Strong, P. F.

1985-07-01

This report concerns the development of methods for obtaining the optical constants of anisotropic crystals of the triclinic and monoclinic systems. The principal method used, classical dispersion theory, is adapted to these crystal systems by extending the Lorentz line parameters to include the angles characterizing the individual resonances, and by replacing the dielectric constant by a dielectric tensor. The sample crystals are gypsium, orthoclase and chalcanthite. The derived optical constants are shown to be suitable for modeling the optical properties of particulate media in the infrared spectral region. For those materials where suitable size single crystals are not available, an extension of a previously used method is applied to alabaster, a polycrystalline material of the monoclinic crystal system.

Collusion and the elasticity of demand

OpenAIRE

David Collie

2004-01-01

The analysis of collusion in infinitely repeated Cournot oligopoly games has generally assumed that demand is linear, but this note uses constant-elasticity demand functions to investigate how the elasticity of demand affects the sustainability of collusion.

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)

Structural, elastic and thermodynamic properties under pressure and temperature effects of MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Haddadi, K. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Rached, D. [Department of Physics, Faculty of Science, University of Sidi-Bel-Abbes, 22000 (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

2012-06-15

A density functional-based method is used to investigate the structural, elastic and thermodynamic properties of the cubic spinel semiconductors MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} at different pressures and temperatures. Computed ground structural parameters are in good agreement with the available experimental data. Single-crystal elastic parameters are calculated for pressure up to 10 GPa and temperature up to 1200 K. The obtained elastic constants values satisfy the requirement of mechanical stability, indicating that MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds could be stable in the investigated pressure range. Isotropic elastic parameters for ideal polycrystalline MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} aggregates are computed in the framework of the Voigt-Reuss-Hill approximation. Pressure and thermal effects on some macroscopic properties such as lattice constant, volume expansion coefficient and heat capacities are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

Study of elastic and thermodynamic properties of uranium dioxide under high temperature and pressure with density functional theory

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)

Inhibition of calcium carbonate crystal growth by organic additives using the constant composition method in conditions of recirculating cooling circuits

Science.gov (United States)

Chhim, Norinda; Kharbachi, Chams; Neveux, Thibaut; Bouteleux, Céline; Teychené, Sébastien; Biscans, Béatrice

2017-08-01

The cooling circuits used in power plants are subject to mineral crystallization which can cause scaling on the surfaces of equipment and construction materials reducing their heat exchange efficiency. Precipitated calcium carbonate is the predominant mineral scale commonly observed in cooling systems. Supersaturation is the key parameter controlling the nucleation and growth of calcite in these systems. The present work focuses on the precipitation of calcite using the constant composition method at constant supersaturation, through controlled addition of reactants to a semi-batch crystallizer, in order to maintain constant solution pH. The determination of the thermodynamic driving force (supersaturation) was based on the relevant chemical equilibria, total alkalinity and calculation of the activity coefficients. Calcite crystallization rates were derived from the experiments performed at supersaturation levels similar to those found in industrial station cooling circuits. Several types of seeds particles were added into the aqueous solution to mimic natural river water conditions in terms of suspended particulate matters content, typically: calcite, silica or illite particles. The effect of citric and copolycarboxylic additive inhibitors added to the aqueous solution was studied. The calcium carbonate growth rate was reduced by 38.6% in the presence of the citric additive and a reduction of 92.7% was observed when the copolycarboxylic additive was used under identical experimental conditions. These results are explained by the location of the adsorbed inhibitor at the crystal surface and by the degree of chemical bonding to the surface.

Gradient-index phononic crystal lens-based enhancement of elastic wave energy harvesting

Science.gov (United States)

Tol, S.; Degertekin, F. L.; Erturk, A.

2016-08-01

We explore the enhancement of structure-borne elastic wave energy harvesting, both numerically and experimentally, by exploiting a Gradient-Index Phononic Crystal Lens (GRIN-PCL) structure. The proposed GRIN-PCL is formed by an array of blind holes with different diameters on an aluminum plate, where the blind hole distribution is tailored to obtain a hyperbolic secant gradient profile of refractive index guided by finite-element simulations of the lowest asymmetric mode Lamb wave band diagrams. Under plane wave excitation from a line source, experimentally measured wave field validates the numerical simulation of wave focusing within the GRIN-PCL domain. A piezoelectric energy harvester disk located at the first focus of the GRIN-PCL yields an order of magnitude larger power output as compared to the baseline case of energy harvesting without the GRIN-PCL on the uniform plate counterpart.

Quantitative evaluation of the piezoelectric response of unpoled ferroelectric ceramics from elastic and dielectric measurements: Tetragonal BaTiO3

Science.gov (United States)

Cordero, F.

2018-03-01

A method is proposed for evaluating the potential piezoelectric response, that a ferroelectric material would exhibit after full poling, from elastic and dielectric measurements of the unpoled ceramic material. The method is based on the observation that the softening in a ferroelectric phase with respect to the paraelectric phase is of piezoelectric origin, and is tested on BaTiO3. The angular averages of the piezoelectric softening in unpoled ceramics are calculated for ferroelectric phases of different symmetries. The expression of the orientational average with the piezoelectric and dielectric constants of single crystal tetragonal BaTiO3 from the literature reproduces well the softening of the Young's modulus of unpoled ceramic BaTiO3, after a correction for the porosity. The agreement is good in the temperature region sufficiently far from the Curie temperature and from the transition to the orthorhombic phase, where the effect of fluctuations should be negligible, but deviations are found outside this region, and possible reasons for this are discussed. This validates the determination of the piezoelectric response by means of purely elastic measurements on unpoled samples. The method is indirect and, for quantitative assessments, requires the knowledge of the dielectric tensor. On the other hand, it does not require poling of the sample, and therefore is insensitive to inaccuracies from incomplete poling, and can even be used with materials that cannot be poled, for example, due to excessive electrical conductivity. While the proposed example of the Young's modulus of a ceramic provides an orientational average of all the single crystal piezoelectric constants, a Resonant Ultrasound Spectroscopy measurement of a single unpoled ceramic sample through the ferroelectric transition can in principle measure all the piezoelectric constants, together with the elastic ones.

The focusing effect of electromagnetic waves in two-dimensional photonic crystals with gradually varying lattice constant

Directory of Open Access Journals (Sweden)

F Bakhshi Garmi

2016-02-01

Full Text Available In this paper we studied the focusing effect of electromagnetic wave in the two-dimensional graded photonic crystal consisting of Silicon rods in the air background with gradually varying lattice constant. The results showed that graded photonic crystal can focus wide beams on a narrow area at frequencies near the lower edge of the band gap, where equal frequency contours are not concave. For calculation of photonic band structure and equal frequency contours, we have used plane wave expansion method and revised plane wave expansion method, respectively. The calculation of the electric and magnetic fields was performed by finite difference time domain method.

Size effect of the elastic modulus of rectangular nanobeams: Surface elasticity effect

International Nuclear Information System (INIS)

Yao Hai-Yan; Fan Wen-Liang; Yun Guo-Hong

2013-01-01

The size-dependent elastic property of rectangular nanobeams (nanowires or nanoplates) induced by the surface elasticity effect is investigated by using a developed modified core-shell model. The effect of surface elasticity on the elastic modulus of nanobeams can be characterized by two surface related parameters, i.e., inhomogeneous degree constant and surface layer thickness. The analytical results show that the elastic modulus of the rectangular nanobeam exhibits a distinct size effect when its characteristic size reduces below 100 nm. It is also found that the theoretical results calculated by a modified core-shell model have more obvious advantages than those by other models (core-shell model and core-surface model) by comparing them with relevant experimental measurements and computational results, especially when the dimensions of nanostructures reduce to a few tens of nanometers. (condensed matter: structural, mechanical, and thermal properties)

Dislocations and point defects in hydrostatically compressed crystal

International Nuclear Information System (INIS)

Kosevich, A.M.; Tokij, V.V.; Strel'tsov, V.A.

1978-01-01

Within the framework of the theory of finite deformations, the elastic fields are considered, which are induced by the sources of internal stresses in a crystal compressed under a high pressure. In the case of a hydrostatically compressed crystal with defects, the use of a variation principle is discussed. Using the smallness of distorsions, the linear theory of elastic fields of defects in the crystal compressed under a high pressure, is developed. An analysis of the main relationships of the theory results in the following conclusion: in a course of the linear approximation the taking into account of the hydrostatic pressure brings to the renorming of the elasticity moduli and to the replacing of the hydrostatic parameters of defects by their values in the compressed crystal. That conclusion allows the results of the elasticity linear theory of the crystal with defects to be used to the full extent

Quasi-elastic neutron scattering study of a re-entrant side-chain liquid-crystal polyacrylate

Science.gov (United States)

Benguigui, L.; Noirez, L.; Kahn, R.; Keller, P.; Lambert, M.; Cohen de Lara, E.

1991-04-01

We present a first investigation of the dynamics of a side chain liquid crystal polyacrylate in the isotropic (I), nematic (N), smectic A (SA), and re-entrant nematic (NRe) phases by means of quasi-elastic neutron scattering. The motion or/and the mobility of the mesogen protons decreases as soon as the temperature decreases after the isotropic-nematic transition. The I-N and SA-NRe transitions corrspond to a jump in the curve of the Elastic Incoherent Structure Factor (ratio: elastic scattering/ total scattering) versus temperature, on the other hand the transition N-SA occurs without any change of slope. We conclude that the local order is very similar in the nematic and the smectic A phases. Nous présentons une première étude dynamique par diffusion quasi-élastique des neutrons, d'un échantillon de polyacrylate mésomorphe en peigne dans chacune des phases : isotrope, nématique, smectique et nématique rentrante. On montre que le mouvement et/ou la mobilité des protons du mésogène se restreint à mesure que la température diminue après la transition isotrope-nématique. Contrairement à la transition N-SA, les transitions I-N et SA-NRe correspondent à une discontinuité dans la courbe du Facteur de Structure Incohérent Elastique (rapport : intensité élastique/intensité totale) en fonction de la température ; l'ordre local semble donc très proche pour les phases nématique et smectique.

Elasticity of Tantalum to 105 Gpa using a stress and angle-resolved x-ray diffraction

International Nuclear Information System (INIS)

Cynn, H; Yoo, C S

1999-01-01

Determining the mechanical properties such as elastic constants of metals at Mbar pressures has been a difficult task in experiment. Following the development of anisotropic elastic theory by Singh et al.[l], Mao et a1.[2] have recently developed a novel experimental technique to determine the elastic constants of Fe by using the stress and energy-dispersive x-ray diffraction (SEX). In this paper, we present an improved complementary technique, stress and angle-resolved x-ray diffraction (SAX), which we have applied to determine the elastic constants of tantalum to 105 GPa. The extrapolation of the tantalum elastic data shows an excellent agreement with the low-pressure ultrasonic data[3]. We also discuss the improvement of this SAX method over the previous SEX.[elastic constant, anisotropic elastic theory, angle-dispersive synchrotron x-ray diffraction, mechanical properties

Interference effects in Bragg-case synchrotron section topography of elastically bent silicon implanted crystals

International Nuclear Information System (INIS)

Wierzchowski, W.; Wieteska, K.; Graeff, W.

1997-01-01

White-beam synchrotron section topography was applied to a silicon crystal implanted with 4.8 MeV α-particles elastically bent with the radius of curvature close to 100 m. A number of section patterns corresponding to different reflections was analysed. It was found that the section pattern in the bent sample was drastically different from those observed in a flat sample. The difference consists in the occurrence of the sets of additional interference fringes covering a long distance up to several millimetres behind the main diffraction maximum. It was possible to reproduce some characteristic features of the fringes both in the implanted and non-implanted region by numerical integration of the Takagi-Taupin equation

Strength of shock-loaded single-crystal tantalum [100] determined using in situ broadband x-ray Laue diffraction.

Science.gov (United States)

Comley, A J; Maddox, B R; Rudd, R E; Prisbrey, S T; Hawreliak, J A; Orlikowski, D A; Peterson, S C; Satcher, J H; Elsholz, A J; Park, H-S; Remington, B A; Bazin, N; Foster, J M; Graham, P; Park, N; Rosen, P A; Rothman, S R; Higginbotham, A; Suggit, M; Wark, J S

2013-03-15

The strength of shock-loaded single crystal tantalum [100] has been experimentally determined using in situ broadband x-ray Laue diffraction to measure the strain state of the compressed crystal, and elastic constants calculated from first principles. The inferred strength reaches 35 GPa at a shock pressure of 181 GPa and is in excellent agreement with a multiscale strength model [N. R. Barton et al., J. Appl. Phys. 109, 073501 (2011)], which employs a hierarchy of simulation methods over a range of length scales to calculate strength from first principles.

The elastic strain energy of crystallographic shear planes in reduced tungsten trioxide

International Nuclear Information System (INIS)

Iguchi, E.; Tilley, R.J.D.

1977-01-01

Calculations of the elastic strain energy due to crystallographic shear (c.s.) planes lying upon 102, 103 and 001 planes in reduced tungsten trioxide crystals have been made. The cases analysed in detail are for both isolated c.s. planes and for pairs of c.s. planes. These results are used to determine the elastic strain energy per unit volume for crystals containing ordered arrays of c.s. planes. It was found that the magnitude of the elastic strain energy was in the sequence 001 < 102 < 103 and that at relatively small inter-c.s. spacings the curves of elastic strain energy against c.s. plane separation take the form of a series of peaks and valleys. These results are compared with experimental observations of c.s. plane spacings in substantially reduced crystals containing quasi-ordered arrays of c.s. planes and with observations of c.s. plane nucleation and growth in both slightly and more appreciably reduced crystals. It was found that the elastic strain energy plays a significant part in controlling the microstructure of c.s. plane arrays in such cases. (author)

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.

Elasticity theory of ultrathin nanofilms

International Nuclear Information System (INIS)

Li, Jiangang; Yun, Guohong; Narsu, B; Yao, Haiyan

2015-01-01

A self-consistent theoretical scheme for describing the elastic behavior of ultrathin nanofilms (UTNFs) was proposed. Taking into account the lower symmetry of an UTNF compared to its bulk counterpart, additional elastic and magnetoelastic parameters were introduced to model the elasticity rigorously. The applications of current theory to several elastic and magnetoelastic systems gave excellent agreement with experiments. More importantly, the surface elastic and magnetoelastic parameters used to fit the experimental results are physically reasonable and in close agreement with those obtained from experiment and simulation. This fact suggests that the additional elastic (magnetoelastic) constants due to symmetry breaking are of great importance in theoretical description of the mechanical properties of UTNFs. And we proved that the elasticity of UTNFs should be described by a three-dimensional model just including the intrinsic surface and bulk parameters, but not the effective surface parameters. It is believed that the theory reported here is a universal strategy for elasticity and magnetoelasticity of ultrathin films. (paper)

Evidence for anisotropic polar nanoregions in relaxor Pb(Mg1/3Nb2/3)O3: A neutron study of the elastic constants and anomalous TA phonon damping in PMN

Science.gov (United States)

Stock, C.; Gehring, P. M.; Hiraka, H.; Swainson, I.; Xu, Guangyong; Ye, Z.-G.; Luo, H.; Li, J.-F.; Viehland, D.

2012-09-01

We use neutron inelastic scattering to characterize the acoustic phonons in the relaxor Pb(Mg1/3Nb2/3)O3 (PMN) and demonstrate the presence of a highly anisotropic damping mechanism that is directly related to short-range polar correlations. For a large range of temperatures above Tc˜210 K, where dynamic, short-range polar correlations are present, acoustic phonons propagating along [11¯0] and polarized along [110] (TA2 phonons) are overdamped and softened across most of the Brillouin zone. By contrast, acoustic phonons propagating along [100] and polarized along [001] (TA1 phonons) are overdamped and softened for a more limited range of wave vectors q. The anisotropy and temperature dependence of the acoustic phonon energy linewidth Γ are directly correlated with neutron diffuse scattering cross section, indicating that polar nanoregions are the cause of the anomalous behavior. The damping and softening vanish for q→0, i.e., for long-wavelength acoustic phonons near the zone center, which supports the notion that the anomalous damping is a result of the coupling between the relaxational component of the diffuse scattering and the harmonic TA phonons. Therefore, these effects are not due to large changes in the elastic constants with temperature because the elastic constants correspond to the long-wavelength limit. We compare the elastic constants we measure to those from Brillouin scattering experiments and to values reported for pure PbTiO3. We show that while the values of C44 are quite similar, those for C11 and C12 are significantly less in PMN and result in a softening of (C11-C12) over PbTiO3. The elastic constants also show an increased elastic anisotropy [2C44/(C11-C12)] in PMN versus that in PbTiO3. These results are suggestive of an instability to TA2 acoustic fluctuations in PMN and other relaxor ferroelectrics. We discuss our results in the context of the current debate over the “waterfall” effect and show that they are inconsistent with

High-pressure crystal structure of elastically isotropic CaTiO3 perovskite under hydrostatic and non-hydrostatic conditions.

Science.gov (United States)

Zhao, Jing; Ross, Nancy L; Wang, Di; Angel, Ross J

2011-11-16

The structural evolution of orthorhombic CaTiO3 perovskite has been studied using high-pressure single-crystal x-ray diffraction under hydrostatic conditions up to 8.1 GPa and under a non-hydrostatic stress field formed in a diamond anvil cell (DAC) up to 4.7 GPa. Under hydrostatic conditions, the TiO6 octahedra become more tilted and distorted with increasing pressure, similar to other 2:4 perovskites. Under non-hydrostatic conditions, the experiments do not show any apparent difference in the internal structural variation from hydrostatic conditions and no additional tilts and distortions in the TiO6 octahedra are observed, even though the lattice itself becomes distorted due to the non-hydrostatic stress. The similarity between the hydrostatic and non-hydrostatic cases can be ascribed to the fact that CaTiO3 perovskite is nearly elastically isotropic and, as a consequence, its deviatoric unit-cell volume strain produced by the non-hydrostatic stress is very small; in other words, the additional octahedral tilts relevant to the extra unit-cell volume associated with the deviatoric unit-cell volume strain may be totally neglected. This study further addresses the role that three factors--the elastic properties, the crystal orientation and the pressure medium--have on the structural evolution of an orthorhombic perovskite loaded in a DAC under non-hydrostatic conditions. The influence of these factors can be clearly visualized by plotting the three-dimensional distribution of the deviatoric unit-cell volume strain in relation to the cylindrical axis of the DAC and indicates that, if the elasticity of a perovskite is nearly isotropic as it is for CaTiO3, the other two factors become relatively insignificant.

High-pressure crystal structure of elastically isotropic CaTiO3 perovskite under hydrostatic and non-hydrostatic conditions

International Nuclear Information System (INIS)

Zhao Jing; Ross, Nancy L; Wang, Di; Angel, Ross J

2011-01-01

The structural evolution of orthorhombic CaTiO 3 perovskite has been studied using high-pressure single-crystal x-ray diffraction under hydrostatic conditions up to 8.1 GPa and under a non-hydrostatic stress field formed in a diamond anvil cell (DAC) up to 4.7 GPa. Under hydrostatic conditions, the TiO 6 octahedra become more tilted and distorted with increasing pressure, similar to other 2:4 perovskites. Under non-hydrostatic conditions, the experiments do not show any apparent difference in the internal structural variation from hydrostatic conditions and no additional tilts and distortions in the TiO 6 octahedra are observed, even though the lattice itself becomes distorted due to the non-hydrostatic stress. The similarity between the hydrostatic and non-hydrostatic cases can be ascribed to the fact that CaTiO 3 perovskite is nearly elastically isotropic and, as a consequence, its deviatoric unit-cell volume strain produced by the non-hydrostatic stress is very small; in other words, the additional octahedral tilts relevant to the extra unit-cell volume associated with the deviatoric unit-cell volume strain may be totally neglected. This study further addresses the role that three factors-the elastic properties, the crystal orientation and the pressure medium-have on the structural evolution of an orthorhombic perovskite loaded in a DAC under non-hydrostatic conditions. The influence of these factors can be clearly visualized by plotting the three-dimensional distribution of the deviatoric unit-cell volume strain in relation to the cylindrical axis of the DAC and indicates that, if the elasticity of a perovskite is nearly isotropic as it is for CaTiO 3 , the other two factors become relatively insignificant. (paper)

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...

Adaptation of generalized Hill inequalities to anisotropic elastic ...

African Journals Online (AJOL)

user

Thallium manganese chloride(TIMnCl 3 ). 101.4. 16.5. 32.2. 5.2 For Isotropic Media. For some materials, it is possible to make approaches from cubic symmetry to isotropic symmetry. With cubic symmetry, three independent elastic constants are needed. If the medium is elastically isotropic, the elastic properties are ...

Teaching nonlinear dynamics through elastic cords

International Nuclear Information System (INIS)

Chacon, R; Galan, C A; Sanchez-Bajo, F

2011-01-01

We experimentally studied the restoring force of a length of stretched elastic cord. A simple analytical expression for the restoring force was found to fit all the experimental results for different elastic materials. Remarkably, this analytical expression depends upon an elastic-cord characteristic parameter which exhibits two limiting values corresponding to two nonlinear springs with different Hooke's elastic constants. Additionally, the simplest model of elastic cord dynamics is capable of exhibiting a great diversity of nonlinear phenomena, including bifurcations and chaos, thus providing a suitable alternative model system for discussing the basic essentials of nonlinear dynamics in the context of intermediate physics courses at university level.

Study of the evolution of the boundary of the elastic field with strain hardening, and elastic-plastic behaviour relationships of cubic metals

International Nuclear Information System (INIS)

Bui, Huy Duong

1969-01-01

In this research thesis on metal strain hardening, the author first discusses the issue of passing from microscopic values to corresponding macroscopic values. If there is generally a correspondence between them, it is not the case for plastic strain. Thus, the author studies the general properties of the boundary of the macroscopic plastic field with respect to single-crystal elastic boundaries. In the second part, the author reports an experimental study of the evolution of the elastic field boundary. In the third part, he develops elastic-plastic behaviour laws for an aggregate of cubic crystals. The objectives are to report experimental results in a more satisfying way than previous studies, and to obtain acceptable physical laws while keeping some properties of conventional laws in order to ensure the solution uniqueness, and to establish minimum principles similar to those of Nodge-Prager and of Greenberg. In order to do so, he introduces a new hypothesis: there is a statistic scattering in initial thresholds of crystals

First-principles elasticity of monocarboaluminate hydrates

KAUST Repository

Moon, J.; Yoon, S.; Wentzcovitch, R. M.; Monteiro, P. J. M.

2014-01-01

The elasticity of monocarboaluminate hydrates, 3CaO·Al2O3·CaCO3·xH2O (x = 11 or 8), has been investigated by first-principles calculations. Previous experimental study revealed that the fully hydrated monocarboaluminate (x = 11) exhibits exceptionally low compressibility compared to other reported calcium aluminate hydrates. This stiff hydration product can contribute to the strength of concrete made with Portland cements containing calcium carbonates. In this study, full elastic tensors and mechanical properties of the crystal structures with different water contents (x = 11 or 8) are computed by first-principles methods based on density functional theory. The results indicate that the compressibility of monocarboaluminate is highly dependent on the water content in the interlayer region. The structure also becomes more isotropic with the addition of water molecules in this region. Since the monocarboaluminate is a key hydration product of limestone added cement, elasticity of the crystal is important to understand its mechanical impact on concrete. Besides, it is put forth that this theoretical calculation will be useful in predicting the elastic properties of other complex cementitous materials and the influence of ion exchange on compressibility.

First-principles elasticity of monocarboaluminate hydrates

KAUST Repository

Moon, J.

2014-07-01

The elasticity of monocarboaluminate hydrates, 3CaO·Al2O3·CaCO3·xH2O (x = 11 or 8), has been investigated by first-principles calculations. Previous experimental study revealed that the fully hydrated monocarboaluminate (x = 11) exhibits exceptionally low compressibility compared to other reported calcium aluminate hydrates. This stiff hydration product can contribute to the strength of concrete made with Portland cements containing calcium carbonates. In this study, full elastic tensors and mechanical properties of the crystal structures with different water contents (x = 11 or 8) are computed by first-principles methods based on density functional theory. The results indicate that the compressibility of monocarboaluminate is highly dependent on the water content in the interlayer region. The structure also becomes more isotropic with the addition of water molecules in this region. Since the monocarboaluminate is a key hydration product of limestone added cement, elasticity of the crystal is important to understand its mechanical impact on concrete. Besides, it is put forth that this theoretical calculation will be useful in predicting the elastic properties of other complex cementitous materials and the influence of ion exchange on compressibility.

Young-Laplace equation for liquid crystal interfaces

Science.gov (United States)

Rey, Alejandro D.

2000-12-01

This letter uses the classical theories of liquid crystal physics to derive the Young-Laplace equation of capillary hydrostatics for interfaces between viscous isotropic (I) fluids and nematic liquid crystals (NLC's), and establishes the existence of four energy contributions to pressure jumps across these unusual anisotropic interfaces. It is shown that in addition to the usual curvature contribution, bulk and surface gradient elasticity, elastic stress, and anchoring energy contribute to pressure differentials across the interface. The magnitude of the effect is proportional to the elastic moduli of the NLC, and to the bulk and surface orientation gradients that may be present in the nematic phase. In contrast to the planar interface between isotropic fluids, flat liquid crystal interfaces support pressure jumps if elastic stresses, bulk and surface gradient energy, and/or anchoring energies are finite.

Electro-optical and dielectric properties of CdSe quantum dots and 6CHBT liquid crystals composites

Energy Technology Data Exchange (ETDEWEB)

Singh, U. B.; Pandey, M. B., E-mail: mbpandey@gmail.com [Department of Physics, Vikramajit Singh Sanatan Dharama College, Kanpur-208002 (India); Dhar, R; Pandey, A. S. [Centre of Material Sciences, Institute of Interdisciplinary Studies, University of Allahabad, Allahabad-211002 (India); Kumar, S. [Raman Research Institute, C. V. Raman Avenue, Bangalore-560080 (India); Dabrowski, R. [Institute of Applied Sciences and Chemistry, Military University of Technology, 00-908-Warswa (Poland)

2014-11-15

We have prepared the composites of a room temperature nematic liquid crystal namely 4-(trans-4-n-hexylcyclohexyl) isothiocyanatobenzoate (6CHBT) and Cadmium Selenide Quantum Dots (CdSe-QDs) and investigated their electro-optical and dielectric properties. Effect of dispersion of CdSe-QDs on various electro-optical and display parameters of host liquid crystalline material have been studied. Physical parameters, such as switching threshold voltage and splay elastic constant have been altered drastically for composites. Dispersion of QDs in a liquid crystals medium destabilizes nematic ordering of the host and decreases the nematic-to-isotropic transition temperature.

Electro-optical and dielectric properties of CdSe quantum dots and 6CHBT liquid crystals composites

International Nuclear Information System (INIS)

Singh, U. B.; Pandey, M. B.; Dhar, R; Pandey, A. S.; Kumar, S.; Dabrowski, R.

2014-01-01

We have prepared the composites of a room temperature nematic liquid crystal namely 4-(trans-4-n-hexylcyclohexyl) isothiocyanatobenzoate (6CHBT) and Cadmium Selenide Quantum Dots (CdSe-QDs) and investigated their electro-optical and dielectric properties. Effect of dispersion of CdSe-QDs on various electro-optical and display parameters of host liquid crystalline material have been studied. Physical parameters, such as switching threshold voltage and splay elastic constant have been altered drastically for composites. Dispersion of QDs in a liquid crystals medium destabilizes nematic ordering of the host and decreases the nematic-to-isotropic transition temperature

Electromyographic Comparison of Squats Using Constant or Variable Resistance.

Science.gov (United States)

Andersen, Vidar; Steiro Fimland, Marius; Knutson Kolnes, Maria; Jensen, Susanne; Laume, Martine; Hole Saeterbakken, Atle

2016-12-01

Andersen, V, Fimland, MS, Kolnes, MK, Jensen, S, Laume, M and Saeterbakken, AH. Electromyographic comparison of squats using constant or variable resistance. J Strength Cond Res 30(12): 3456-3463, 2016-The aim of the study was to compare the electromyographic (EMG) activity of vastus lateralis, vastus medialis, rectus femoris, and biceps femoris when performing the squat with constant resistance or variable resistance with 2 or 4 elastic bands, respectively, contributing with a mean of 39 and 73% of the total loads. Nineteen resistance-trained women performed 6 repetition maximum using 3 different experimental conditions: free weights (FW), free weights + 2 elastic bands (FW + 2EB), and free weights + 4 elastic bands (FW + 4EB). During analyses, each repetition was divided into 6 phases: upper (more extended knee), middle, and lower phase of the descending and ascending movements. Increased activation in the upper parts of the movement was observed for both variable resistance conditions compared with constant resistance (9-51%, p squat using free weights in combination with elastic bands seems to be preferable compared with free weights alone and more so with a high contribution from variable resistance to the total load.

Landau–De Gennes Theory of Nematic Liquid Crystals: the Oseen–Frank Limit and Beyond

KAUST Repository

Majumdar, Apala

2009-07-07

We study global minimizers of a continuum Landau-De Gennes energy functional for nematic liquid crystals, in three-dimensional domains, subject to uniaxial boundary conditions. We analyze the physically relevant limit of small elastic constant and show that global minimizers converge strongly, in W1,2, to a global minimizer predicted by the Oseen-Frank theory for uniaxial nematic liquid crystals with constant order parameter. Moreover, the convergence is uniform in the interior of the domain, away from the singularities of the limiting Oseen-Frank global minimizer. We obtain results on the rate of convergence of the eigenvalues and the regularity of the eigenvectors of the Landau-De Gennes global minimizer. We also study the interplay between biaxiality and uniaxiality in Landau-De Gennes global energy minimizers and obtain estimates for various related quantities such as the biaxiality parameter and the size of admissible strongly biaxial regions. © Springer-Verlag (2009).

Landau–De Gennes Theory of Nematic Liquid Crystals: the Oseen–Frank Limit and Beyond

KAUST Repository

Majumdar, Apala; Zarnescu, Arghir

2009-01-01

We study global minimizers of a continuum Landau-De Gennes energy functional for nematic liquid crystals, in three-dimensional domains, subject to uniaxial boundary conditions. We analyze the physically relevant limit of small elastic constant and show that global minimizers converge strongly, in W1,2, to a global minimizer predicted by the Oseen-Frank theory for uniaxial nematic liquid crystals with constant order parameter. Moreover, the convergence is uniform in the interior of the domain, away from the singularities of the limiting Oseen-Frank global minimizer. We obtain results on the rate of convergence of the eigenvalues and the regularity of the eigenvectors of the Landau-De Gennes global minimizer. We also study the interplay between biaxiality and uniaxiality in Landau-De Gennes global energy minimizers and obtain estimates for various related quantities such as the biaxiality parameter and the size of admissible strongly biaxial regions. © Springer-Verlag (2009).

Determination of the reduced matrix of the piezoelectric, dielectric, and elastic material constants for a piezoelectric material with C∞ symmetry.

Science.gov (United States)

Sherrit, Stewart; Masys, Tony J; Wiederick, Harvey D; Mukherjee, Binu K

2011-09-01

We present a procedure for determining the reduced piezoelectric, dielectric, and elastic coefficients for a C(∞) material, including losses, from a single disk sample. Measurements have been made on a Navy III lead zirconate titanate (PZT) ceramic sample and the reduced matrix of coefficients for this material is presented. In addition, we present the transform equations, in reduced matrix form, to other consistent material constant sets. We discuss the propagation of errors in going from one material data set to another and look at the limitations inherent in direct calculations of other useful coefficients from the data.

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)

Marangoni elasticity of flowing soap films

OpenAIRE

Kim, Ildoo; Mandre, Shreyas

2016-01-01

We measure the Marangoni elasticity of a flowing soap film to be 22 dyne/cm irrespective of its width, thickness, flow speed, or the bulk soap concentration. We perform this measurement by generating an oblique shock in the soap film and measuring the shock angle, flow speed and thickness. We postulate that the elasticity is constant because the film surface is crowded with soap molecules. Our method allows non-destructive measurement of flowing soap film elasticity, and the value 22 dyne/cm ...

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

Science.gov (United States)

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.

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.

How Credible Are Shrinking Wage Elasticities of Married Women Labour Supply?

Directory of Open Access Journals (Sweden)

Duo Qin

2015-12-01

Full Text Available This paper delves into the well-known phenomenon of shrinking wage elasticities for married women in the US over recent decades. The results of a novel model experimental approach via sample data ordering unveil considerable heterogeneity across different wage groups. Yet, surprisingly constant wage elasticity estimates are maintained within certain wage groups over time. In addition to those constant wage elasticity estimates, we find that the composition of working women into different wage groups has changed considerably, resulting in shrinking wage elasticity estimates at the aggregate level. These findings would be impossible to obtain had we not dismantled and discarded the instrumental variable estimation route.

Elastic flux creep in the mixed state of superconducting L2-xCexCuO4 single crystals

International Nuclear Information System (INIS)

Crusellas, M.A.; Fabrega, L.; Fontcuberta, J.; Martinez, B.; Obradors, X.; Pinol, S.

1994-01-01

We have performed measurements of the I-V characteristics and magnetic relaxation on L 2-x Ce x CuO 4 (L = Pr, Sm) superconducting single crystals (H//c), well below the critical temperature (T c ∼ 20 K). From both sets of data we have determined the current dependence of the effective flux creep energy barriers. An U(J) ∼-1nJ has been clearly identified in a region of the (H,T) plane. The relevance of the elastic properties of the vortex system on the flux creep energies is discussed. (orig.)

Empirical correlation among the dynamic elastic constants and the waves P and S velocities in rocks; Correlaciones empiricas entre las constantes elasticas dinamicas y las velocidades de las ondas P y S de las rocas

Energy Technology Data Exchange (ETDEWEB)

Contreras Lopez, Enrique [Instituto de Investigaciones Electricas, Cuernavaca (Mexico)

1995-12-31

Departing from the analysis of a data base on the velocities of the compression waves (V{sub p}) and the transverse waves (V{sub s}) in a group of 97 specimens of sedimentary, igneous and metamorphic rocks, the existence of four types of empirical correlation very well entailed between the dynamic elastic constants and the velocities V{sub p} and V{sub s}. These correlation allow the estimation with a very close approximation the elastic dynamic constants without the need of having available of the complete set of data (V{sub p}, V{sub s} and total density) that is normally required for its determination. The identified correlation is mathematically expressed by means of adjustment equations that reproduce in all of the cases the experimental values with a standard error of estimation within 10%, for the universe of rocks studied and with much less error for different specific lithological groups. The application methodologies of the correlation found for different cases of practical interest, are described. [Espanol] A partir del analisis de una base de datos experimentales sobre la velocidad de las ondas compresionales (V{sub p}) y de las ondas transversales (V{sub s}) de un conjunto de 97 especimenes de rocas sedimentarias, igneas y metamorficas, se identifica la existencia de cuatro tipos de correlaciones empiricas muy bien comportadas entre las constantes elasticas dinamicas y las velocidades V{sub p} y V{sub s}. Estas correlaciones permiten estimar con muy buena aproximacion las constantes elasticas dinamicas de las rocas sin tener que disponer del conjunto completo de datos (V{sub p}, V{sub s} y densidad total) que normalmente se requieren para su determinacion. Las correlaciones identificadas se expresan matematicamente mediante ecuaciones de ajuste que reproducen en todos los casos los valores experimentales con un error estandar de estimacion dentro de 10% para el universo de las rocas estudiadas, y con mucho menor error para diferentes grupos litologicos

Empirical correlation among the dynamic elastic constants and the waves P and S velocities in rocks; Correlaciones empiricas entre las constantes elasticas dinamicas y las velocidades de las ondas P y S de las rocas

Energy Technology Data Exchange (ETDEWEB)

Contreras Lopez, Enrique [Instituto de Investigaciones Electricas, Cuernavaca (Mexico)

1996-12-31

Departing from the analysis of a data base on the velocities of the compression waves (V{sub p}) and the transverse waves (V{sub s}) in a group of 97 specimens of sedimentary, igneous and metamorphic rocks, the existence of four types of empirical correlation very well entailed between the dynamic elastic constants and the velocities V{sub p} and V{sub s}. These correlation allow the estimation with a very close approximation the elastic dynamic constants without the need of having available of the complete set of data (V{sub p}, V{sub s} and total density) that is normally required for its determination. The identified correlation is mathematically expressed by means of adjustment equations that reproduce in all of the cases the experimental values with a standard error of estimation within 10%, for the universe of rocks studied and with much less error for different specific lithological groups. The application methodologies of the correlation found for different cases of practical interest, are described. [Espanol] A partir del analisis de una base de datos experimentales sobre la velocidad de las ondas compresionales (V{sub p}) y de las ondas transversales (V{sub s}) de un conjunto de 97 especimenes de rocas sedimentarias, igneas y metamorficas, se identifica la existencia de cuatro tipos de correlaciones empiricas muy bien comportadas entre las constantes elasticas dinamicas y las velocidades V{sub p} y V{sub s}. Estas correlaciones permiten estimar con muy buena aproximacion las constantes elasticas dinamicas de las rocas sin tener que disponer del conjunto completo de datos (V{sub p}, V{sub s} y densidad total) que normalmente se requieren para su determinacion. Las correlaciones identificadas se expresan matematicamente mediante ecuaciones de ajuste que reproducen en todos los casos los valores experimentales con un error estandar de estimacion dentro de 10% para el universo de las rocas estudiadas, y con mucho menor error para diferentes grupos litologicos

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

Pricing perpetual American options under multiscale stochastic elasticity of variance

International Nuclear Information System (INIS)

Yoon, Ji-Hun

2015-01-01

Highlights: • We study the effects of the stochastic elasticity of variance on perpetual American option. • Our SEV model consists of a fast mean-reverting factor and a slow mean-revering factor. • A slow scale factor has a very significant impact on the option price. • We analyze option price structures through the market prices of elasticity risk. - Abstract: This paper studies pricing the perpetual American options under a constant elasticity of variance type of underlying asset price model where the constant elasticity is replaced by a fast mean-reverting Ornstein–Ulenbeck process and a slowly varying diffusion process. By using a multiscale asymptotic analysis, we find the impact of the stochastic elasticity of variance on the option prices and the optimal exercise prices with respect to model parameters. Our results enhance the existing option price structures in view of flexibility and applicability through the market prices of elasticity risk

Goods-Time Elasticity of Substitution in Health Production.

Science.gov (United States)

Du, Juan; Yagihashi, Takeshi

2017-11-01

We examine how inputs for health production, in particular, medical care and health-enhancing time, are combined to improve health. The estimated elasticity of substitution from a constant elasticity of substitution production function is significantly less than one for the working-age population, rejecting the unit elasticity of substitution used in previous studies. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

On elastic moduli and elastic anisotropy in polycrystalline martensitic NiTi

International Nuclear Information System (INIS)

Qiu, S.; Clausen, B.; Padula, S.A.; Noebe, R.D.; Vaidyanathan, R.

2011-01-01

A combined experimental and computational effort was undertaken to provide insight into the elastic response of B19' martensitic NiTi variants as they exist in bulk, polycrystalline aggregate form during monotonic tensile and compressive loading. The experimental effort centered on using in situ neutron diffraction during loading to measure elastic moduli in several directions along with an average Young's modulus and a Poisson's ratio. The measurements were compared with predictions from a 30,000 variant, self-consistent polycrystalline deformation model that accounted for the elastic intergranular constraint, and also with predictions of single crystal behavior from previously published ab initio studies. Variant conversion and detwinning processes that influenced the intergranular constraint occurred even at stresses where the macroscopic stress-strain response appeared linear. Direct evidence of these processes was revealed in changes in texture, which were captured in inverse pole figures constructed from the neutron diffraction measurements.

Elasticity of Pargasite Amphibole: A Hydrous Phase at Mid Lithospheric Discontinuity

Science.gov (United States)

Peng, Y.; Mookherjee, M.

2017-12-01

Mid Lithospheric Discontinuity (MLD) is characterized by a low shear wave velocity ( 3 to 10 %). In cratons, the depth of MLD varies between 80 and 100 km. The reduction of the shear wave velocity at MLD is similar to what is observed in the lithosphere-asthenosphere boundary (LAB). Such low velocity at MLD could be caused by partial melting, temperature induced grain boundary sliding, changes in the elastic anisotropy, and/or metasomatism which may lead to the formation of hydrous phases including mica and amphibole. Thus, it is clear that in order to assess the role of metasomatism at MLD, we need better constraints on the elasticity of hydrous phases. However, such elasticity data are scarce. In this study, we explore elasticity of pargasite amphibole [NaCa2(Mg4Al)(Si6Al2)O22(OH)2] using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA). We find that the pressure-volume results can be adequately described by a finite strain equation with the bulk modulus, K0 being 102 and 85 GPa for LDA and GGA respectively. We also determined the full elastic constant tensor (Cij) using the finite difference method. The bulk modulus, K0 determined from the full elastic constant tensor is 104 GPa for LDA and 87 GPa for GGA. The shear modulus, G0 determined from the full elastic constant tensor is 64 GPa for LDA and 58 GPa for GGA. The bulk and shear moduli predicted with LDA are 5 and 1 % stiffer than the recent results [1]. In contrast, the bulk and shear moduli predicted with GGA are 12 and 10 % softer compared to the recent results [1]. The full elastic constant tensor for pargasite shows significant anisotropy. For instance, LDA predicts compressional (AVP) and shear (AVS) wave anisotropy of 22 and 20 % respectively. At higher pressure, elastic moduli stiffen. However, temperature is likely to have an opposite effect on the elasticity and this remains largely unknown for pargasite. Compared to the major mantle

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

Extremal Overall Elastic Response of Polycrystalline Materials

DEFF Research Database (Denmark)

Bendsøe, Martin P; Lipton, Robert

1996-01-01

Polycrystalline materials comprised of grains obtained froma single anisotropic material are considered in the frameworkof linear elasticity. No assumptions on the symmetry of thepolycrystal are made. We subject the material to independentexternal strain and stress fields with prescribed mean...... values.We show that the extremal overall elastic response is alwaysachieved by a configuration consisting of a single properlyoriented crystal. This result is compared to results for isotropicpolycrystals....

Marangoni elasticity of flowing soap films

Science.gov (United States)

Kim, Ildoo; Mandre, Shreyas

2017-08-01

We measure the Marangoni elasticity of a flowing soap film to be 22 mN/m irrespective of its width, thickness, flow speed, or the bulk soap concentration. We perform this measurement by generating an oblique shock in the soap film and measuring the shock angle, flow speed, and thickness. We postulate that the elasticity is constant because the film surface is crowded with soap molecules. Our method allows nondestructive measurement of flowing soap film elasticity and the value 22 mN/m is likely applicable to other similarly constructed flowing soap films.

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.

Elastic anisotropy and low-temperature thermal expansion in the shape memory alloy Cu-Al-Zn.

Science.gov (United States)

Kuruvilla, Santhosh Potharay; Menon, C S

2008-04-01

Cu-based shape memory alloys are known for their technologically important pseudo-elastic and shapememory properties, which are intimately associated with the martensitic transformation. A combination of deformation theory and finite-strain elasticity theory has been employed to arrive at the expressions for higher order elastic constants of Cu-Al-Zn based on Keating's approach. The second- and third-order elastic constants are in good agreement with the measurements. The aggregate elastic properties like bulk modulus, pressure derivatives, mode Grüneisen parameters of the elastic waves, low temperature limit of thermal expansion, and the Anderson-Grüneisen parameter are also presented.

Phase field modeling of twinning in indentation of transparent crystals

International Nuclear Information System (INIS)

Clayton, J D; Knap, J

2011-01-01

Continuum phase field theory is applied to study elastic twinning in calcite and sapphire single crystals subjected to indentation loading by wedge-shaped indenters. An order parameter is associated with the magnitude of stress-free twinning shear. Geometrically linear and nonlinear theories are implemented and compared, the latter incorporating neo-Hookean elasticity. Equilibrium configurations of deformed and twinned crystals are attained numerically via direct energy minimization. Results are in qualitative agreement with experimental observations: a long thin twin forms asymmetrically under one side of the indenter, the tip of the twin is sharp and the length of the twin increases with increasing load. Qualitatively similar results are obtained using isotropic and anisotropic elastic constants, though the difference between isotropic and anisotropic results is greater in sapphire than in calcite. Similar results are also obtained for nanometer-scale specimens and millimeter-scale specimens. Indentation forces are greater in the nonlinear model than the linear model because of the increasing tangent bulk modulus with increasing pressure in the former. Normalized relationships between twin length and indentation force are similar for linear and nonlinear theories at both nanometer and millimeter scales. Twin morphologies are similar for linear and nonlinear theories for indentation with a 90° wedge. However, in the nonlinear model, indentation with a 120° wedge produces a lamellar twin structure between the indenter and the long sharp primary twin. This complex microstructure is not predicted by the linear theory

Determination of the dynamic elastic constants of recycled aggregate concrete

Science.gov (United States)

Tsoumani, A. A.; Barkoula, N.-M.; Matikas, T. E.

2015-03-01

Nowadays, construction and demolition waste constitutes a major portion of the total solid waste production in the world. Due to both environmental and economical reasons, an increasing interest concerning the use of recycled aggregate to replace aggregate from natural sources is generated. This paper presents an investigation on the properties of recycled aggregate concrete. Concrete mixes are prepared using recycled aggregates at a substitution level between 0 and 100% of the total coarse aggregate. The influence of this replacement on strengthened concrete's properties is being investigated. The properties estimated are: density and dynamic modulus of elasticity at the age of both 7 and 28 days. Also, flexural strength of 28 days specimens is estimated. The determination of the dynamic elastic modulus was made using the ultrasonic pulse velocity method. The results reveal that the existence of recycled aggregates affects the properties of concrete negatively; however, in low levels of substitution the influence of using recycled aggregates is almost negligible. Concluding, the controlled use of recycled aggregates in concrete production may help solve a vital environmental issue apart from being a solution to the problem of inadequate concrete aggregates.

Observation of Algebraic Decay of Positional Order in a Smectic Liquid Crystal

DEFF Research Database (Denmark)

Als-Nielsen, Jens Aage; Litster, J. D.; Birgeneau, R. J.

1980-01-01

A smectic-A liquid crystal in three dimensions has been predicted to exhibit algebraic decay of the layer correlations rather than true long-range order. As a consequence, the smectic Bragg peaks are expected to be power-law singularities of the form q∥-2+η and q⊥-4+2η, where ∥(⊥) is along (perpe......, the explicit values of η required to describe the measured profiles are in accordance with calculations of η using the harmonic approximation with empirically determined splay and layer compressibility elastic constants. ©1980 The American Physical Society...

Analysis on the anisotropic electromechanical properties of lead magnoniobate titanate single crystal for ring type ultrasonic motors

Directory of Open Access Journals (Sweden)

Xiang Shi

2016-11-01

Full Text Available This work discussed the optimized cut of single crystal lead magnoniobate titanate (PMNT for use of ring type travelling wave ultrasonic motors (USMs, according to anisotropic analysis on electromechanical properties. The selection criterion of crystal orientation relies on the circular uniformity of the induced travelling wave amplitude on the stator surface. By calculating the equivalent elastic coefficient c11 and lateral piezoelectric constant d31, the optimal crystal orientations were proposed for PMNT single crystals poled along different directions. For single crystal poled along c directions, the optimal orientation lies along [001]c with d31=-1335pC/N and k31=0.87. The crystallographic orientation [025]c is the optimized orientation for single crystals poled along c direction with d31=199pC/N and k31=0.55. The optimal orientation of 1R configuration is [332¯]c with a large enhancement of d31 = 1201 and k31=0.92.

On elastic moduli and elastic anisotropy in polycrystalline martensitic NiTi

Energy Technology Data Exchange (ETDEWEB)

Qiu, S. [Advanced Materials Processing and Analysis Center (AMPAC), Mechanical, Materials and Aerospace Engineering Department, University of Central Florida, Orlando, FL 32816 (United States); Clausen, B. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Padula, S.A.; Noebe, R.D. [NASA Glenn Research Center, Cleveland, OH 44135 (United States); Vaidyanathan, R., E-mail: raj@mail.ucf.edu [Advanced Materials Processing and Analysis Center (AMPAC), Mechanical, Materials and Aerospace Engineering Department, University of Central Florida, Orlando, FL 32816 (United States)

2011-08-15

A combined experimental and computational effort was undertaken to provide insight into the elastic response of B19' martensitic NiTi variants as they exist in bulk, polycrystalline aggregate form during monotonic tensile and compressive loading. The experimental effort centered on using in situ neutron diffraction during loading to measure elastic moduli in several directions along with an average Young's modulus and a Poisson's ratio. The measurements were compared with predictions from a 30,000 variant, self-consistent polycrystalline deformation model that accounted for the elastic intergranular constraint, and also with predictions of single crystal behavior from previously published ab initio studies. Variant conversion and detwinning processes that influenced the intergranular constraint occurred even at stresses where the macroscopic stress-strain response appeared linear. Direct evidence of these processes was revealed in changes in texture, which were captured in inverse pole figures constructed from the neutron diffraction measurements.

Elastic Properties of Novel Co- and CoNi-Based Superalloys Determined through Bayesian Inference and Resonant Ultrasound Spectroscopy

Science.gov (United States)

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.

Elastic fiber-mediated enthesis in the human middle ear.

Science.gov (United States)

Kawase, Tetsuaki; Shibata, Shunichi; Katori, Yukio; Ohtsuka, Aiji; Murakami, Gen; Fujimiya, Mineko

2012-10-01

Adaptation to constant vibration (acoustic oscillation) is likely to confer a specific morphology at the bone-tendon and bone-ligament interfaces at the ear ossicles, which therefore represent an exciting target of enthesis research. We histologically examined (i) the bone attachments of the tensor tympani and stapedius muscles and (ii) the annular ligament of the incudostapedial joint obtained from seven elderly donated cadavers. Notably, both aldehyde-fuchsin and elastic-Masson staining demonstrated that the major fibrous component of the entheses was not collagen fibers but mature elastic fibers. The positive controls for elastic fiber staining were the arterial wall elastic laminae included in the temporal bone materials. The elastic fibers were inserted deeply into the type II collagen-poor fibrocartilage covering the ear ossicles. The muscle tendons were composed of an outer thin layer of collagen fibers and an inner thick core of elastic fibers near the malleus or stapes. In the unique elastic fiber-mediated entheses, hyaluronan, versican and fibronectin were expressed strongly along the elastic fibers. The hyaluronan seemed to act as a friction-reducing lubricant for the elastic fibers. Aggrecan was labeled strongly in a disk- or plica-like fibrous mass on the inner side of the elastic fiber-rich ligament, possibly due to compression stress from the ligament. Tenascin-c was not evident in the entheses. The elastic fiber-mediated entheses appeared resistant to tissue destruction in an environment exposed to constant vibration. The morphology was unlikely to be the result of age-related degeneration. © 2012 The Authors Journal of Anatomy © 2012 Anatomical Society.

Chirality-dependent anisotropic elastic properties of a monolayer graphene nanosheet.

Science.gov (United States)

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.

Effects of hydrostatic pressure and biaxial strains on the elastic and electronic properties of t-C8B2N2

Science.gov (United States)

Zhu, Haiyan; Shi, Liwei; Li, Shuaiqi; Duan, Yifeng; Zhang, Shaobo; Xia, Wangsuo

2018-04-01

The effects of hydrostatic pressure and biaxial strains on the elastic and electronic properties of a superhard material t-C8B2N2 have been studied using first-principles calculations. The structure is proven to be mechanically and dynamically stable under the applied external forces. All the elastic constants (except C66) and elastic modulus increase (decrease) with increasing pressure and compressive (tensile) biaxial strain ɛxx. A microscopic model is used to calculate the Vicker's hardness of every single bond as well as the crystal. The hardness of t-C8B2N2 (64.7 GPa) exceeds that of c-BN (62 GPa) and increases obviously by employing pressure and compressive ɛxx. Furthermore, the Debye temperature and anisotropy of sound velocities for t-C8B2N2 have been discussed. t-C8B2N2 undergoes an indirect to direct bandgap transition when ɛxx > 2%; however, the indirect bandgap character of the material remains under pressure.

Zirconium elasticity modules

International Nuclear Information System (INIS)

Vavra, G.

1978-01-01

Considered are the limit and the intermediate values of the Young modulus E, modulus of shear G and of linear modulus of compression K obtainable at various temperatures (4.2 to 1133 K) for single crystals of α-zirconium. Determined and presented are the corrected isotropic elasticity characteristics of E, G, K over the above range of temperatures of textured and non-textured α-Zr

Dynamics of cylindrical domain walls in smectic C liquid crystals

International Nuclear Information System (INIS)

Stewart, I W; Wigham, E J

2009-01-01

An analysis of the dynamics of cylindrical domain walls in planar aligned samples of smectic C liquid crystals is presented. A circular magnetic field, induced by an electric current, drives a time-dependent reorientation of the corresponding radially dependent director field. Nonlinear approximations to the relevant nonlinear dynamic equation, derived from smectic continuum theory, are solved in a comoving coordinated frame: exact solutions are found for a π-wall and numerical solutions are calculated for π/2-walls. Each calculation begins with an assumed initial state for the director that is a prescribed cylindrical domain wall. Such an initial wall will proceed to expand or contract as its central core propagates radially inwards or outwards, depending on the boundary conditions for the director, the elastic constants, the magnitude of the field and the sign of the magnetic anisotropy of the liquid crystal

Elastic (stress-strain) halo associated with ion-induced nano-tracks in lithium niobate: role of crystal anisotropy

International Nuclear Information System (INIS)

Rivera, A; Garcia, G; Olivares, J; Crespillo, M L; Agulló-López, F

2011-01-01

The elastic strain/stress fields (halo) around a compressed amorphous nano-track (core) caused by a single high-energy ion impact on LiNbO 3 are calculated. A method is developed to approximately account for the effects of crystal anisotropy of LiNbO 3 (symmetry 3m) on the stress fields for tracks oriented along the crystal axes (X, Y or Z). It only considers the zero-order (axial) harmonic contribution to the displacement field in the perpendicular plane and uses effective Poisson moduli for each particular orientation. The anisotropy is relatively small; however, it accounts for some differential features obtained for irradiations along the crystallographic axes X, Y and Z. In particular, the irradiation-induced disorder (including halo) and the associated surface swelling appear to be higher for irradiations along the X- or Y-axis in comparison with those along the Z-axis. Other irradiation effects can be explained by the model, e.g. fracture patterns or the morphology of pores after chemical etching of tracks. Moreover, it offers interesting predictions on the effect of irradiation on lattice parameters.

To optimal elasticity of adhesives mimicking gecko foot-hairs

International Nuclear Information System (INIS)

Filippov, A.E.; Popov, V.

2006-01-01

Artificial structure of a plate with elastic fibers interacting with rough fractal surface by Van der Waals forces is simulated numerically to find an optimal relation between the system parameters. The force balance equations are solved numerically for different values of elastic constant and variable surface roughness. An optimal elasticity is found to provide maximum cohesion force between the plate and surface. It is shown that high flexibility of the fibers is not always good to efficiency of the system, artificial adhesives must be made from stiff enough polymers. If the ellasticity is close to an optimum, the force is almost constant at a wide interval of the surface roughness. It is desirable to make system adaptive to wide spectrum of applications

Effect of elastic deformation and the magnetic field on the electrical conductivity of p-Si crystals

Science.gov (United States)

Lys, R.; Pavlyk, B.; Didyk, R.; Shykorjak, J.; Karbovnyk, I.

2018-03-01

It is shown that at a deformation rate of 0.41 kg/min, the characteristic feature of the dependence of the surface resistance of the p-Si sample on the magnitude of its elastic deformation (R(σ)) is the reduction of the resistance during compression and unclamping. With the increase in the number of "compression-unclamping" cycles, the difference between the positions of the compression and unclamping curves decreases. The transformation of two types of magnetically sensitive defects occurs under the impact of a magnetic field on p-Si crystals. The defects are interrelated with two factors that cause the mutually opposite influence on the conductivity of the crystal. The first factor is that the action of the magnetic field decreases the activation energy of the dislocation holders, which leads to an increase in the electrical conductivity of the sample. The second factor is that due to the decay of molecules of oxygen-containing impurities in the magnetic field, the stable chemisorption bonds appear in the crystal that leads to a decrease in its conductivity. If the sample stays in the magnetic field for a long time, the one or the other mechanism predominates, causing a slow growth or decrease in resistance around a certain (averaged) value. Moreover, the frequency of such changes is greater in the deformed sample. The value of the surface resistance of p-Si samples does not change for a long time without the influence of the magnetic field.

Constitutive relations in multidimensional isotropic elasticity and their restrictions to subspaces of lower dimensions

Science.gov (United States)

Georgievskii, D. V.

2017-07-01

The mechanical meaning and the relationships among material constants in an n-dimensional isotropic elastic medium are discussed. The restrictions of the constitutive relations (Hooke's law) to subspaces of lower dimension caused by the conditions that an m-dimensional strain state or an m-dimensional stress state (1 ≤ m < n) is realized in the medium. Both the terminology and the general idea of the mathematical construction are chosen by analogy with the case n = 3 and m = 2, which is well known in the classical plane problem of elasticity theory. The quintuples of elastic constants of the same medium that enter both the n-dimensional relations and the relations written out for any m-dimensional restriction are expressed in terms of one another. These expressions in terms of the known constants, for example, of a three-dimensional medium, i.e., the classical elastic constants, enable us to judge the material properties of this medium immersed in a space of larger dimension.

An Ab-initio study of structural, elastic, electronic and thermodynamic properties of triclinic Cu{sub 7}In{sub 3}

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}.

Distributions of electric and elastic fields at domain boundaries

International Nuclear Information System (INIS)

Novak, Josef; Fousek, Jan; Maryska, Jiri; Marvan, Milan

2005-01-01

In this paper we describe the application of the finite element method (FEM) in modelling spatial distributions of electric and elastic fields in a ferroelectric crystals with two domains separated by a 90 deg. domain wall. The domain boundary is idealized as a two-dimensional defect in an electro-elastic continuum. It represents the source of inhomogenity and internal distortion in both elastic and electric fields. The main results are distributions of electric field, strain and mechanical force along the domain boundary

Investigation on nonlinear optical and dielectric properties of L-arginine doped ZTC crystal to explore photonic device applications

Directory of Open Access Journals (Sweden)

Anis Mohd

2016-09-01

Full Text Available The present study is focused to explore the photonic device applications of L-arginine doped ZTC (LA-ZTC crystals using nonlinear optical (NLO and dielectric studies. The LA-ZTC crystals have been grown by slow evaporation solution technique. The chemical composition and surface of LA-ZTC crystal have been analyzed by means of energy dispersive spectroscopy (EDS and surface scanning electron microscopy (SEM techniques. The Vicker’s microhardness study has been carried out to determine the hardness, work hardening index, yield strength and elastic stiffness of LA-ZTC crystal. The enhanced SHG efficiency of LA-ZTC crystal has been ascertained using the Kurtz-Perry powder SHG test. The closed-and-open aperture Z-scan technique has been employed to confirm the third order nonlinear optical nature of LA-ZTC crystal. The Z-scan transmittance data has been utilized to calculate the superior cubic susceptibility, nonlinear refractive index, nonlinear absorption coefficient and figure of merit of LA-ZTC crystal. The behavior of dielectric constant and dielectric loss of LA-ZTC crystal at different temperatures has been investigated using the dielectric analysis.

Stressed-deformed state of mountain rocks in elastic stage and between elasticity

Directory of Open Access Journals (Sweden)

Samedov A.M.

2017-12-01

Full Text Available The problems of the stress-strain state of rocks in the elastic stage and beyond the elastic limits, and the ways of schematizing the tension and compression diagrams were reviewed in the article. To simplify calculations outside the elastic range, the tension (compression diagrams are usually schematized, i.e. are replaced by curved smooth lines having a fairly simple mathematical expression and at the same time well coinciding with the experimentally obtained diagrams. When diagram is to be schematized, it is necessary to take a constant temperature of superheated water steam if a rock test is planned in a relaxed form. Note that when the diagram is schematizing, the difference between the limits of proportionality and fluidity is erased. This allows the limit of proportionality to be considered the limit of fluidity. Schematicization can be carried out in the area where the tensile strength (compression is planned to be destroyed with the established weakening of rocks by exposure to water steam or chemical reagents. Samples of rocks in natural form were tested and weakened by means of superheated water steam (220 °C and more and chemical reagents for tension and compression. The data are obtained, the diagrams of deformation are constructed and schematized in the elastic stage and beyond the elastic limit. Based on the schematic diagrams of deformation, the components of stress and strain were composed in the elastic stage and beyond the elastic limit. It is established in the publication that rocks under compression and stretching deform, both within the elastic stage, and beyond the limits of elasticity. This could be seen when the samples, both in natural and in weakened state, with superheated water steam (more than 220 °C or chemical reagents were tested. In their natural form, they are mainly deformed within the elastic stage and are destroyed as a brittle material, and in a weakened form they can deform beyond the elastic stage and

Prediction of molecular crystal structures

International Nuclear Information System (INIS)

Beyer, Theresa

2001-01-01

The ab initio prediction of molecular crystal structures is a scientific challenge. Reliability of first-principle prediction calculations would show a fundamental understanding of crystallisation. Crystal structure prediction is also of considerable practical importance as different crystalline arrangements of the same molecule in the solid state (polymorphs)are likely to have different physical properties. A method of crystal structure prediction based on lattice energy minimisation has been developed in this work. The choice of the intermolecular potential and of the molecular model is crucial for the results of such studies and both of these criteria have been investigated. An empirical atom-atom repulsion-dispersion potential for carboxylic acids has been derived and applied in a crystal structure prediction study of formic, benzoic and the polymorphic system of tetrolic acid. As many experimental crystal structure determinations at different temperatures are available for the polymorphic system of paracetamol (acetaminophen), the influence of the variations of the molecular model on the crystal structure lattice energy minima, has also been studied. The general problem of prediction methods based on the assumption that the experimental thermodynamically stable polymorph corresponds to the global lattice energy minimum, is that more hypothetical low lattice energy structures are found within a few kJ mol -1 of the global minimum than are likely to be experimentally observed polymorphs. This is illustrated by the results for molecule I, 3-oxabicyclo(3.2.0)hepta-1,4-diene, studied for the first international blindtest for small organic crystal structures organised by the Cambridge Crystallographic Data Centre (CCDC) in May 1999. To reduce the number of predicted polymorphs, additional factors to thermodynamic criteria have to be considered. Therefore the elastic constants and vapour growth morphologies have been calculated for the lowest lattice energy

Prediction of molecular crystal structures

Energy Technology Data Exchange (ETDEWEB)

Beyer, Theresa

2001-07-01

The ab initio prediction of molecular crystal structures is a scientific challenge. Reliability of first-principle prediction calculations would show a fundamental understanding of crystallisation. Crystal structure prediction is also of considerable practical importance as different crystalline arrangements of the same molecule in the solid state (polymorphs)are likely to have different physical properties. A method of crystal structure prediction based on lattice energy minimisation has been developed in this work. The choice of the intermolecular potential and of the molecular model is crucial for the results of such studies and both of these criteria have been investigated. An empirical atom-atom repulsion-dispersion potential for carboxylic acids has been derived and applied in a crystal structure prediction study of formic, benzoic and the polymorphic system of tetrolic acid. As many experimental crystal structure determinations at different temperatures are available for the polymorphic system of paracetamol (acetaminophen), the influence of the variations of the molecular model on the crystal structure lattice energy minima, has also been studied. The general problem of prediction methods based on the assumption that the experimental thermodynamically stable polymorph corresponds to the global lattice energy minimum, is that more hypothetical low lattice energy structures are found within a few kJ mol{sup -1} of the global minimum than are likely to be experimentally observed polymorphs. This is illustrated by the results for molecule I, 3-oxabicyclo(3.2.0)hepta-1,4-diene, studied for the first international blindtest for small organic crystal structures organised by the Cambridge Crystallographic Data Centre (CCDC) in May 1999. To reduce the number of predicted polymorphs, additional factors to thermodynamic criteria have to be considered. Therefore the elastic constants and vapour growth morphologies have been calculated for the lowest lattice energy

Increasing the rewriting speed of optical rewritable e-paper by selecting proper liquid crystals

International Nuclear Information System (INIS)

Geng Yu; Sun Jiatong; Kwok Hoi Sing; Murauski Anatoli; Chigrinov Vladimir

2012-01-01

The effect of interaction between liquid crystal (LC) and photoalignment material on the speed of optical rewriting process is investigated. The theoretical analysis shows that a smaller frank elastic constant K 22 of liquid crystal corresponds to a larger twist angle, which gives rise to a larger rewriting speed. Six different LC cells with the same boundary conditions (one substrate is covered with rubbed polyimide (PI) and the other with photo sensitive rewritable sulfuric dye 1(SD1)) are tested experimentally under the same illumination intensity (450 nm, 80 mW/cm 2 ). The results demonstrate that with a suitable liquid crystal, the LC optical rewriting speed for e-paper application can be obviously improved. For two well known LC materials E7 (K 22 is larger) and 5CB (K 22 is smaller), they require 11 s and 6 s corresponding to change alignment direction for generating image information. (general)

Al{sub 4}SiC{sub 4} wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

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.

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)

Analytic approximations for the elastic moduli of two-phase materials

DEFF Research Database (Denmark)

Zhang, Z. J.; Zhu, Y. K.; Zhang, P.

2017-01-01

Based on the models of series and parallel connections of the two phases in a composite, analytic approximations are derived for the elastic constants (Young's modulus, shear modulus, and Poisson's ratio) of elastically isotropic two-phase composites containing second phases of various volume...

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

Elasticity of fluorite at high temperatures

Science.gov (United States)

Eke, J.; Tennakoon, S.; Mookherjee, M.

2017-12-01

Fluorite (CaF2) is a simple halide with cubic space group symmetry (Fm-3m) and is often used as an internal pressure calibrant in moderate high-pressure/high-temperature experiments [1]. In order to gain insight into the elastic behavior of fluorite, we have conducted Resonant Ultrasound Spectroscopy (RUS) on a single crystal of fluorite with rectangular parallelepiped geometry. Using single crystal X-ray diffraction, we aligned the edges of the rectangular parallelepiped with [-1 1 1], [-1 1 -2], and [-1 -1 0] crystallographic directions. We conducted the RUS measurements up to 620 K. RUS spectra are influenced by the geometry, density, and the full elastic moduli tensor of the material. In our high-temperature RUS experiments, the geometry and density were constrained using thermal expansion from previous studies [2]. We determined the elasticity by minimizing the difference between observed resonance and calculated Eigen frequency using Rayleigh-Ritz method [3]. We found that at room temperature, the single crystal elastic moduli for fluorite are 170, 49, and 33 GPa for C11, C12, and C44 respectively. At room temperatures, the aggregate bulk modulus (K) is 90 GPa and the shear modulus (G) is 43 GPa. We note that the elastic moduli and sound wave velocities decrease linearly as a function of temperature with dVP /dT and dVS /dT being -9.6 ×10-4 and -5.0 ×10-4 km/s/K respectively. Our high-temperature RUS results are in good agreement with previous studies on fluorite using both Ultrasonic methods and Brillouin scattering [4,5]. Acknowledgement: This study is supported by US NSF awards EAR-1639552 and EAR-1634422. References: [1] Speziale, S., Duffy, T. S. 2002, Phys. Chem. Miner., 29, 465-472; [2] Roberts, R. B., White, G. K., 1986, J. Phys. C: Solid State Phys., 19, 7167-7172. [3] Migliori, A., Maynard, J. D., 2005, Rev. Sci. Instrum., 76, 121301. [4] Catlow, C. R. A., Comins, J. D., Germano, F. A., Harley, R. T., Hayes, W., 1978, J. Phys. C Solid State Phys

An elastic, low-background vertical focusing element for a doubly focusing neutron monochromator

International Nuclear Information System (INIS)

Smee, Stephen A.; Brand, Paul C.; Barry, Dwight D.; Broholm, Collin L.; Anand, Dave K.

2001-01-01

A novel, variable radius of curvature, device for the focusing of neutrons is presented. This elastic element consists of a thin variable thickness, constant width, aluminum blade to which diffracting crystals can be attached. When buckled, the blade assumes a circular focal shape, the radius of which is easily controlled by the relative displacement of supporting pivots. Precision electromechanical and optical measurements show that the slope of the buckled blade conforms to a circular arc to within 0.15 degree sign for radii in the range 900 mm< R<10 000 mm. This easily scalable, low mass mechanism is well suited for use in a focusing neutron monochromator, as the parasitic scattering typically associated with traditional lead screw and lever mechanisms is greatly reduced

Propagation of Elastic Waves in a One-Dimensional High Aspect Ratio Nanoridge Phononic Crystal

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Abdellatif Gueddida

2018-05-01

Full Text Available We investigate the propagation of elastic waves in a one-dimensional (1D phononic crystal constituted by high aspect ratio epoxy nanoridges that have been deposited at the surface of a glass substrate. With the help of the finite element method (FEM, we calculate the dispersion curves of the modes localized at the surface for propagation both parallel and perpendicular to the nanoridges. When the direction of the wave is parallel to the nanoridges, we find that the vibrational states coincide with the Lamb modes of an infinite plate that correspond to one nanoridge. When the direction of wave propagation is perpendicular to the 1D nanoridges, the localized modes inside the nanoridges give rise to flat branches in the band structure that interact with the surface Rayleigh mode, and possibly open narrow band gaps. Filling the nanoridge structure with a viscous liquid produces new modes that propagate along the 1D finite height multilayer array.

The performance of fine-grained and coarse-grained elastic network models and its dependence on various factors.

Science.gov (United States)

Na, Hyuntae; Song, Guang

2015-07-01

In a recent work we developed a method for deriving accurate simplified models that capture the essentials of conventional all-atom NMA and identified two best simplified models: ssNMA and eANM, both of which have a significantly higher correlation with NMA in mean square fluctuation calculations than existing elastic network models such as ANM and ANMr2, a variant of ANM that uses the inverse of the squared separation distances as spring constants. Here, we examine closely how the performance of these elastic network models depends on various factors, namely, the presence of hydrogen atoms in the model, the quality of input structures, and the effect of crystal packing. The study reveals the strengths and limitations of these models. Our results indicate that ssNMA and eANM are the best fine-grained elastic network models but their performance is sensitive to the quality of input structures. When the quality of input structures is poor, ANMr2 is a good alternative for computing mean-square fluctuations while ANM model is a good alternative for obtaining normal modes. © 2015 Wiley Periodicals, Inc.

Disorder in Protein Crystals.

Science.gov (United States)

Clarage, James Braun, II

1990-01-01

Methods have been developed for analyzing the diffuse x-ray scattering in the halos about a crystal's Bragg reflections as a means of determining correlations in atomic displacements in protein crystals. The diffuse intensity distribution for rhombohedral insulin, tetragonal lysozyme, and triclinic lysozyme crystals was best simulated in terms of exponential displacement correlation functions. About 90% of the disorder can be accounted for by internal movements correlated with a decay distance of about 6A; the remaining 10% corresponds to intermolecular movements that decay in a distance the order of size of the protein molecule. The results demonstrate that protein crystals fit into neither the Einstein nor the Debye paradigms for thermally fluctuating crystalline solids. Unlike the Einstein model, there are correlations in the atomic displacements, but these correlations decay more steeply with distance than predicted by the Debye-Waller model for an elastic solid. The observed displacement correlations are liquid -like in the sense that they decay exponentially with the distance between atoms, just as positional correlations in a liquid. This liquid-like disorder is similar to the disorder observed in 2-D crystals of polystyrene latex spheres, and similar systems where repulsive interactions dominate; hence, these colloidal crystals appear to provide a better analogy for the dynamics of protein crystals than perfectly elastic lattices.

Spectrum of a one-atom laser in photonic crystals

International Nuclear Information System (INIS)

Florescu, Lucia

2006-01-01

The emission spectrum of a single-emitter laser in a photonic crystal is presented. We consider a coherently pumped two-level emitter strongly coupled to a high-quality microcavity engineered within a photonic crystal. We show that the cavity spectrum consists of both elastic and inelastic components, for which we derive analytical expressions. Our study reveals enhanced, spectrally narrower emission resulting from the radiation reservoir of the photonic crystal. The cavity field spectral characteristics are fundamentally distinct from those of a corresponding microcavity in ordinary vacuum. At high pump intensities and for large discontinuities in the photon density of states between Mollow spectral components of atomic resonance fluorescence, the emitted intensity originating from the elastic spectral component increases with the intensity of the pump and the elastic component dominates the spectrum. In the case of a vanishing photon density of states in the spectral range surrounding the lower Mollow sideband and no dipolar dephasing, the cavity spectrum is elastic

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

Elastic wave localization in two-dimensional phononic crystals with one-dimensional random disorder and aperiodicity

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.

Technique for determination of elastic limit of micron band-thick amorphous

International Nuclear Information System (INIS)

Zakharov, E.K.; Pol'dyaeva, G.P.; Tret'yakov, B.N.

1984-01-01

A method is suggested to determine the elastic limit of micron-thick amorphous band under bending. The elastic limit is determined by bending an amorphous band sample around a series of cylindrical mandrels of gradually decreasing radius. Experimental data on measuring the elastic limit of some amorphous iron base alloys according to the suggested technique are presented. The elastic limit of amorphous alloys is shown to lie in the 3140-4110 MPa range depending on chemical composition, which is about 2-2.5 times higher as compared to high-strength crystal alloys

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.

Elastic lattice in an incommensurate background

International Nuclear Information System (INIS)

Dickman, R.; Chudnovsky, E.M.

1995-01-01

We study a harmonic triangular lattice, which relaxes in the presence of an incommensurate short-wavelength potential. Monte Carlo simulations reveal that the elastic lattice exhibits only short-ranged translational correlations, despite the absence of defects in either lattice. Extended orientational order, however, persists in the presence of the background. Translational correlation lengths exhibit approximate power-law dependence upon cooling rate and background strength. Our results may be relevant to Wigner crystals, atomic monolayers on crystals surfaces, and flux-line and magnetic bubble lattices

Influence of Surface Geometry of Grating Substrate on Director in Nematic Liquid Crystal Cell

International Nuclear Information System (INIS)

Ye Wenjiang; Xing Hongyu; Yang Guochen; Zhang Zhidong; Sun Yubao; Chen Guoying; Xuan Li

2011-01-01

The director in nematic liquid crystal cell with a weak anchoring grating substrate and a strong anchoring planar substrate is relative to the coordinates x and z. The influence of the surface geometry of the grating substrate in the cell on the director profile is numerically simulated using the two-dimensional finite-difference iterative method under the condition of one elastic constant approximation and zero driven voltage. The deepness of groove and the cell gap affect the distribution of director. For the relatively shallow groove and the relatively thick cell gap, the director is only dependent on the coordinate z. For the relatively deep groove and the relatively thin cell gap, the director must be dependent on the two coordinates x and z because of the increased elastic strain energy induced by the grating surface. (condensed matter: structural, mechanical, and thermal properties)

FOREWORD: International determination of the Avogadro constant International determination of the Avogadro constant

Science.gov (United States)

Massa, Enrico; Nicolaus, Arnold

2011-04-01

This issue of Metrologia collects papers about the results of an international research project aimed at the determination of the Avogadro constant, NA, by counting the atoms in a silicon crystal highly enriched with the isotope 28Si. Fifty years ago, Egidi [1] thought about realizing an atomic mass standard. In 1965, Bonse and Hart [2] operated the first x-ray interferometer, thus paving the way to the achievement of Egidi's dream, and soon Deslattes et al [3] completed the first counting of the atoms in a natural silicon crystal. The present project, outlined by Zosi [4] in 1983, began in 2004 by combining the experiences and capabilities of the BIPM, INRIM, IRMM, NIST, NPL, NMIA, NMIJ and PTB. The start signal, ratified by a memorandum of understanding, was a contract for the production of a silicon crystal highly enriched with 28Si. The enrichment process was undertaken by the Central Design Bureau of Machine Building in St Petersburg. Subsequently, a polycrystal was grown in the Institute of Chemistry of High-Purity Substances of the Russian Academy of Sciences in Nizhny Novgorod and a 28Si boule was grown and purified by the Leibniz-Institut für Kristallzüchtung in Berlin. Isotope enrichment made it possible to apply isotope dilution mass spectroscopy, to determine the Avogadro constant with unprecedented accuracy, and to fulfil Egidi's dream. To convey Egidi's 'fantasy' into practice, two 28Si kilogram prototypes shaped as quasi-perfect spheres were manufactured by the Australian Centre for Precision Optics; their isotopic composition, molar mass, mass, volume, density and lattice parameter were accurately determined and their surfaces were chemically and physically characterized at the atomic scale. The paper by Andreas et al reviews the work carried out; it collates all the findings and illustrates how Avogadro's constant was obtained. Impurity concentration and gradients in the enriched crystal were measured by infrared spectroscopy and taken into

Elastic properties of porous low-k dielectric nano-films

Science.gov (United States)

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.

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

Impact of interaction range and curvature on crystal growth of particles confined to spherical surfaces

Science.gov (United States)

Paquay, Stefan; Both, Gert-Jan; van der Schoot, Paul

2017-07-01

When colloidal particles form a crystal phase on a spherical template, their packing is governed by the effective interaction between them and the elastic strain of bending the growing crystal. For example, if growth commences under appropriate conditions, and the isotropic crystal that forms reaches a critical size, growth continues via the incorporation of defects to alleviate elastic strain. Recently, it was experimentally found that, if defect formation is somehow not possible, the crystal instead continues growing in ribbons that protrude from the original crystal. Here we report on computer simulations in which we observe both the formation of ribbons at short interaction ranges and packings that incorporate defects if the interaction is longer-ranged. The ribbons only form above some critical crystal size, below which the nucleus is disk-shaped. We find that the scaling of the critical crystal size differs slightly from the one proposed in the literature, and we argue that this is because the actual morphology transition is caused by the competition between line tension and elastic stress, rather than the competition between chemical potential and elastic stress.

Reply to Comment on 'On the importance of the free energy for elasticity under pressure'

International Nuclear Information System (INIS)

Marcus, P M; Qiu, S L

2004-01-01

All criticisms by Steinle-Neumann and Cohen of the correctness of our calculations of equilibrium structure and elastic constants under pressure from the Gibbs free energy are answered and the criticisms are rejected. The difference between the free energy and the internal energy as functions of structure is described to clarify the use of the free energy. The meaning of elastic constants in a system under pressure is discussed in order to derive the basic quadratic expansion of the free energy in the strains. The coefficients in the expansion are the elastic constants under pressure and are in agreement with well-known work. We give reasons why calculations based on the Gibbs free energy are simpler and more accurate than the usual calculations based on minima of the energy at constant volume. (reply)

The effect of inclusions on macroscopic composite elasticity: A systematic finite-element analysis of constituent and bulk elastic properties

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.

Induced surface stress at crystal surfaces

International Nuclear Information System (INIS)

Dahmen, K.

2002-05-01

Changes of the surfaces stress Δτ (s) can be studied by observing the bending of thin crystalline plates. With this cantilever method one can gain the induced change of surface stress Δτ (s) from the bending of plates with the help of elasticity theory. For elastic isotropic substrates the relevant relations are known. Here the relations are generalized to elastic anisotropic crystals with a C 2v - Symmetry. The equilibrium shapes of crystalline plates oriented along the (100)-, (110)-, or (111)-direction which are clamped along one edge are calculated with a numeric method under the load of a homogeneous but pure isotropic or anisotropic surface stress. The results can be displayed with the dimensionality, so that the effect of clamping can be described in a systematic way. With these tabulated values one can evaluate cantilever experiments exactly. These results are generalized to cantilever methods for determining magnetoelastic constants. It is shown which magnetoelastic constants are measured in domains of thin films with ordered structures. The eigenshape and the eigenfrequency of plates constraint through a clamping at one side are calculated. These results give a deeper understanding of the elastic anisotropy. The induced surface stress of oxygen on the (110)-surface of molybdenum is measured along the principle directions Δτ [001] and Δτ [ anti 110] . The anisotropy of the surface stress is found for the p(2 x 2)-reconstruction. Lithium induces a tensile surface stress on the Molybdenum (110)-surface up to a coverage of Θ = 0, 3 monolayer. For a higher coverage the induced stress drops and reaches a level of less than -1, 2 N/m at one monolayer. It is shown, that cobalt induces a linear increasing stress with respect to the coverage on the (100)-surface of copper with a value of 2, 4GPa. The copper (100)-surface is bombarded with accelerated ions in the range between 800-2200 eV. The resulting induced compressive stress (Δτ (s) < 0) of the order

Defect-dependent elasticity: Nanoindentation as a probe of stress state

International Nuclear Information System (INIS)

Jarausch, K. F.; Kiely, J. D.; Houston, J. E.; Russell, P. E.

2000-01-01

Using an interfacial force microscope, the measured elastic response of 100-nm-thick Au films was found to be strongly correlated with the films' stress state and thermal history. Large, reversible variations (2x) of indentation modulus were recorded as a function of applied stress. Low-temperature annealing caused permanent changes in the films' measured elastic properties. The measured elastic response was also found to vary in close proximity to grain boundaries in thin films and near surface steps on single-crystal surfaces. These results demonstrate a complex interdependence of stress state, defect structure, and elastic properties in thin metallic films. (c) 2000 Materials Research Society

Elastic constants of non-modulated Ni-Mn-Ga martensite

Czech Academy of Sciences Publication Activity Database

Sedlák, Petr; Seiner, Hanuš; Bodnárová, Lucie; Heczko, Oleg; Landa, Michal

2017-01-01

Roč. 136, July (2017), s. 20-23 ISSN 1359-6462 R&D Projects: GA ČR GA17-00062S Institutional support: RVO:61388998 ; RVO:68378271 Keywords : acoustic methods * elastic behavior * ferromagnetic shape memory alloys * martensitic phase transformation Subject RIV: BM - Solid Matter Physics ; Magnetism; BM - Solid Matter Physics ; Magnetism (FZU-D) OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Condensed matter physics (including formerly solid state physics, supercond.) (FZU-D) Impact factor: 3.747, year: 2016 http://ac.els-cdn.com/S1359646217301768/1-s2.0-S1359646217301768-main.pdf?_tid=9b99b306-4a83-11e7-8ec6-00000aacb35e&acdnat=1496731657_35d3b5f3132e926d5bc8c6043961bb6d

Guided mode studies of smectic liquid crystals

International Nuclear Information System (INIS)

Hodder, B.

2000-03-01

Recently there has been considerable interest in the use of ferroelectric liquid crystals in low power, fast switching display devices. At present the voltage switching process in surface stabilised ferroelectric liquid crystal (SSFLC) devices is not fully understood and a convenient theory for such cells has yet to be found. It is the primary aim of this work to characterise the optic tensor configuration (director profile) in thin cells (∼ 3.5 μm) containing ferroelectric liquid crystal (FLC) material. These results form a benchmark by which continuum theories may be tested. Polarised microscopy is, perhaps, the most common optical probe of liquid crystal cells. It should be appreciated that this technique is fundamentally limited, as the results are deduced from an integrated optical response of any given cell, and cannot be used to spatially resolve details of the director profile through the cell. The guided mode techniques used in this study are the primary non-integral probe and enable detailed spatial resolution of the director profile within liquid crystal cells. Analysis of guided mode data from cells containing homeotropically aligned FLC reveals the temperature dependence of the optical biaxiality and cone angle for a 40% chiral mixture of the commercially available FLC SCE8*. From these optical biaxiality measurements the temperature dependence of the biaxial order parameter C is determined. Guided mode studies of cells containing homogeneously aligned SCE8* (the conventional alignment for SSFLC devices) reveal the 0V equilibrium director profile from which a cone and chevron model is constructed. Subsequent studies of voltage induced elastic deformations of the director profile are presented and compared with a single elastic constant continuum theory which is shown to be inadequate. Optical guided mode techniques are not directly sensitive to the smectic layer configuration but X-ray scattering is. Here, for the first time, results are presented

ELASTIC CHARACTERIZATION OF Eucalyptus citriodora WOOD

Directory of Open Access Journals (Sweden)

Adriano Wagner Ballarin

2003-01-01

Full Text Available This paper contributed to the elastic characterization of Eucalyptus citriodora grown inBrazil, considering an orthotropic model and evaluating its most important elastic constants.Considering this as a reference work to establish basic elastic ratios — several important elasticconstants of Brazilian woods were not determined yet - the experimental set-up utilized one tree of 65years old from plantations of “Horto Florestal Navarro de Andrade”, at Rio Claro-SP, Brazil. All theexperimental procedures attended NBR 7190/97 – Brazilian Code for wooden structures –withconventional tension and compression tests. Results showed statistical identity between compressionand tension modulus of elasticity. The relation observed between longitudinal and radial modulus ofelasticity was 10 (EL/ER ≈ 10 and same relation, considering shear modulus (modulus of rigidity was20 (EL/GLR ≈ 20. These results, associated with Poisson’s ratios herein determined, allow theoreticalmodeling of wood mechanical behavior in structures.

Microstructural evolution in inhomogeneous elastic media

International Nuclear Information System (INIS)

Jou, H.J.; Leo, P.H.; Lowengrub, J.S.

1997-01-01

We simulate the diffusional evolution of microstructures produced by solid state diffusional transformations in elastically stressed binary alloys in two dimensions. The microstructure consists of arbitrarily shaped precipitates embedded coherently in an infinite matrix. The precipitate and matrix are taken to be elastically isotropic, although they may have different elastic constants (elastically inhomogeneous). Both far-field applied strains and mismatch strains between the phases are considered. The diffusion and elastic fields are calculated using the boundary integral method, together with a small scale preconditioner to remove ill-conditioning. The precipitate-matrix interfaces are tracked using a nonstiff time updating method. The numerical method is spectrally accurate and efficient. Simulations of a single precipitate indicate that precipitate shapes depend strongly on the mass flux into the system as well as on the elastic fields. Growing shapes (positive mass flux) are dendritic while equilibrium shapes (zero mass flux) are squarish. Simulations of multiparticle systems show complicated interactions between precipitate morphology and the overall development of microstructure (i.e., precipitate alignment, translation, merging, and coarsening). In both single and multiple particle simulations, the details of the microstructural evolution depend strongly o the elastic inhomogeneity, misfit strain, and applied fields. 57 refs., 24 figs

Bulk rock elastic moduli at high pressures, derived from the mineral textures and from extrapolated laboratory data

International Nuclear Information System (INIS)

Ullemeyer, K; Keppler, R; Lokajíček, T; Vasin, R N; Behrmann, J H

2015-01-01

The elastic anisotropy of bulk rock depends on the mineral textures, the crack fabric and external parameters like, e.g., confining pressure. The texture-related contribution to elastic anisotropy can be predicted from the mineral textures, the largely sample-dependent contribution of the other parameters must be determined experimentally. Laboratory measurements of the elastic wave velocities are mostly limited to pressures of the intermediate crust. We describe a method, how the elastic wave velocity trends and, by this means, the elastic constants can be extrapolated to the pressure conditions of the lower crust. The extrapolated elastic constants are compared to the texture-derived ones. Pronounced elastic anisotropy is evident for phyllosilicate minerals, hence, the approach is demonstrated for two phyllosilicate-rich gneisses with approximately identical volume fractions of the phyllosilicates but different texture types. (paper)

A new generation of 99.999% enriched 28Si single crystals for the determination of Avogadro’s constant

Science.gov (United States)

Abrosimov, N. V.; Aref'ev, D. G.; Becker, P.; Bettin, H.; Bulanov, A. D.; Churbanov, M. F.; Filimonov, S. V.; Gavva, V. A.; Godisov, O. N.; Gusev, A. V.; Kotereva, T. V.; Nietzold, D.; Peters, M.; Potapov, A. M.; Pohl, H.-J.; Pramann, A.; Riemann, H.; Scheel, P.-T.; Stosch, R.; Wundrack, S.; Zakel, S.

2017-08-01

A metrological challenge is currently underway to replace the present definition of the kilogram. One prerequisite for this is that the Avogadro constant, N A, which defines the number of atoms in a mole, needs to be determined with a relative uncertainty of better than 2  ×  10-8. The method applied in this case is based on the x-ray crystal density experiment using silicon crystals. The first attempt, in which silicon of natural isotopic composition was used, failed. The solution chosen subsequently was the usage of silicon highly enriched in 28Si from Russia. First, this paper reviews previous efforts from the very first beginnings to an international collaboration with the goal of producing a 28Si single crystal with a mass of 5 kg, an enrichment greater than 0.9999 and of sufficient chemical purity. Then the paper describes the activities of a follow-up project, conducted by PTB, to produce a new generation of highly enriched silicon in order to demonstrate the quasi-industrial and reliable production of more than 12 kg of the 28Si material with enrichments of five nines. The intention of this project is also to show the availability of 28Si single crystals as a guarantee for the future realisation of the redefined kilogram.

Vanadium and heat treatments effect on elastic characteristics of niobium

International Nuclear Information System (INIS)

Vasil'eva, E.V.; Tret'yakov, V.I.; Prokoshkin, D.A.; Pustovalov, V.A.

1975-01-01

The effect of vanadium content and of heat treatment conditions on the elastic properties of niobium at temperatures of 20 to 800 deg C was studied. Nb-V alloys were produced by binary vacuum remelting. The Nb-V alloys have been then subjected to thermal treatment. The total degree of deformation amounts to about 95%. The specimens were tested with a view to determine their microhardness, specific electric resistance, elasticity limit and modulus of elasticity. The elastic limit of niobium rises when alloyed with vanadium. With the increase of vanadium content the elastic limit of the alloy becomes greater. Pre-crystallization annealing at 600 - 700 deg C considerably increases the elastic limit, which is explained by development of the thermally activated processes leading to a decrease of dislocation mobility and thereby to a strengthening of the alloy

High-Temperature Elasticity of Topaz: A Resonant Ultrasound Spectroscopic study

Science.gov (United States)

Tennakoon, S.; Peng, Y.; Andreu, L.; Rivera, F.; Mookherjee, M.; Manthilake, G.; Speziale, S.

2017-12-01

Topaz (Al2SiO4(F,OH)2) is a hydrous aluminosilicate mineral stable in the hydrated sediments in subduction zone settings and could transport water into the Earth's interior. To constrain the amount of water subducted, it is important to have a better understanding of the elastic constants of hydrous phases and compare them with the geophysical observations. In this study, we explored the full elastic moduli tensor for a single crystal topaz using Resonant Ultrasound Spectroscopy. We determined the full elastic moduli tensor at ambient conditions (1 bar and 297 K), with the principal components- C11, C22, and C33 are 279, 352 and 288 GPa respectively, the off-diagonal components- C­12, C13, and C23 are 124, 72, and 82 GPa respectively, and the shear components- C44, C55, and C66 are 111, 134, and 130 GPa respectively. The compressional (AVP) and shear (AVS) anisotropy for topaz are 13 and 14 % respectively. The aggregate bulk (K) and shear (G) moduli are 162 and 117 GPa respectively. We determined the elasticity of topaz up to 1000 K. The components of the full elastic moduli tensor show softening at high temperature. Temperature derivatives of sound velocity of topaz, dVP/dT = -3.5 ×10-4 km/s/K and dVS/dT = -2.2 ×10-4 km/s/K are smaller than those for corundum [1], α-quartz [2], and olivine [3]. In contrast, the temperature derivatives of primary and shear sound velocity for topaz is greater than that of pyrope garnet [4]. The elasticity and sound velocity of topaz also vary as a function of chemistry i.e., OH-F contents. Our study demonstrates that the effect of composition (xOH) on the velocity is more pronounced than that of temperature.Acknowledgement: This study is supported by US NSF awards EAR-1634422. Reference: [1] Goto, T. et al.,1989, J. Geophys. Res., 94, 7588; [2] Ohno, I. et al., 2006, Phys. Chem. Miner., 33, 1-9; [3] Isaak, D. G., 1992, J. Geophys. Res. Solid Earth, 97, 1871-1885; [4] Sinogeikin, S. V., Bass, J. D., 2002, Earth Planet. Sci. Lett

Influence of fluoride-detergent combinations on the visco-elasticity of adsorbed salivary protein films

NARCIS (Netherlands)

Veeregowda, Deepak H.; van der Mei, Henny C.; Busscher, Henk J.; Sharma, Prashant K.

The visco-elasticity of salivary-protein films is related to mouthfeel, lubrication, biofilm formation, and protection against erosion and is influenced by the adsorption of toothpaste components. The thickness and the visco-elasticity of hydrated films (determined using a quartz crystal

The effect of pressure on open-framework silicates: elastic behaviour and crystal-fluid interaction

Science.gov (United States)

Gatta, G. D.; Lotti, P.; Tabacchi, G.

2018-02-01

The elastic behaviour and the structural evolution of microporous materials compressed hydrostatically in a pressure-transmitting fluid are drastically affected by the potential crystal-fluid interaction, with a penetration of new molecules through the zeolitic cavities in response to applied pressure. In this manuscript, the principal mechanisms that govern the P-behaviour of zeolites with and without crystal-fluid interaction are described, on the basis of previous experimental findings and computational modelling studies. When no crystal-fluid interaction occurs, the effects of pressure are mainly accommodated by tilting of (quasi-rigid) tetrahedra around O atoms that behave as hinges. Tilting of tetrahedra is the dominant mechanism at low-mid P-regime, whereas distortion and compression of tetrahedra represent the mechanisms which usually dominate the mid-high P regime. One of the most common deformation mechanisms in zeolitic framework is the increase of channels ellipticity. The deformation mechanisms are dictated by the topological configuration of the tetrahedral framework; however, the compressibility of the cavities is controlled by the nature and bonding configuration of the ionic and molecular content, resulting in different unit-cell volume compressibility in isotypic structures. The experimental results pertaining to compression in "penetrating" fluids, and thus with crystal-fluid interaction, showed that not all the zeolites experience a P-induced intrusion of new monoatomic species or molecules from the P-transmitting fluids. For example, zeolites with well-stuffed channels at room conditions (e.g. natural zeolites) tend to hinder the penetration of new species through the zeolitic cavities. Several variables govern the sorption phenomena at high pressure, among those: the "free diameters" of the framework cavities, the chemical nature and the configuration of the extra-framework population, the partial pressure of the penetrating molecule in the

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.

Bulletin of Materials Science | Indian Academy of Sciences

Indian Academy of Sciences (India)

A new piezoelectric single crystal, Sr3Ga2Ge4O14 (SGG), has been grown successfully by the vertical Bridgman method with crucible-sealing technique. SGG crystal up to 2″ in diameter has been obtained. The relative dielectric constants, the piezoelectric strain constants, elastic compliance constants and ...

Direct mechanics assessment of elastic symmetries and properties of trabecular bone architecture

NARCIS (Netherlands)

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

Self-consistent Modeling of Elastic Anisotropy in Shale

Science.gov (United States)

Kanitpanyacharoen, W.; Wenk, H.; Matthies, S.; Vasin, R.

2012-12-01

Elastic anisotropy in clay-rich sedimentary rocks has increasingly received attention because of significance for prospecting of petroleum deposits, as well as seals in the context of nuclear waste and CO2 sequestration. The orientation of component minerals and pores/fractures is a critical factor that influences elastic anisotropy. In this study, we investigate lattice and shape preferred orientation (LPO and SPO) of three shales from the North Sea in UK, the Qusaiba Formation in Saudi Arabia, and the Officer Basin in Australia (referred to as N1, Qu3, and L1905, respectively) to calculate elastic properties and compare them with experimental results. Synchrotron hard X-ray diffraction and microtomography experiments were performed to quantify LPO, weight proportions, and three-dimensional SPO of constituent minerals and pores. Our preliminary results show that the degree of LPO and total amount of clays are highest in Qu3 (3.3-6.5 m.r.d and 74vol%), moderately high in N1 (2.4-5.6 m.r.d. and 70vol%), and lowest in L1905 (2.3-2.5 m.r.d. and 42vol%). In addition, porosity in Qu3 is as low as 2% while it is up to 6% in L1605 and 8% in N1, respectively. Based on this information and single crystal elastic properties of mineral components, we apply a self-consistent averaging method to calculate macroscopic elastic properties and corresponding seismic velocities for different shales. The elastic model is then compared with measured acoustic velocities on the same samples. The P-wave velocities measured from Qu3 (4.1-5.3 km/s, 26.3%Ani.) are faster than those obtained from L1905 (3.9-4.7 km/s, 18.6%Ani.) and N1 (3.6-4.3 km/s, 17.7%Ani.). By making adjustments for pore structure (aspect ratio) and single crystal elastic properties of clay minerals, a good agreement between our calculation and the ultrasonic measurement is obtained.

Strength and deformation of shocked diamond single crystals: Orientation dependence

Science.gov (United States)

Lang, J. M.; Winey, J. M.; Gupta, Y. M.

2018-03-01

Understanding and quantifying the strength or elastic limit of diamond single crystals is of considerable scientific and technological importance, and has been a subject of long standing theoretical and experimental interest. To examine the effect of crystalline anisotropy on strength and deformation of shocked diamond single crystals, plate impact experiments were conducted to measure wave profiles at various elastic impact stresses up to ˜120 GPa along [110] and [111] crystal orientations. Using laser interferometry, particle velocity histories and shock velocities in the diamond samples were measured and were compared with similar measurements published previously for shock compression along the [100] direction. Wave profiles for all three orientations showed large elastic wave amplitudes followed by time-dependent inelastic deformation. From the measured wave profiles, the elastic limits were determined under well characterized uniaxial strain loading conditions. The measured elastic wave amplitudes for the [110] and [111] orientations were lower for higher elastic impact stress (stress attained for an elastic diamond response), consistent with the result reported previously for [100] diamond. The maximum resolved shear stress (MRSS) on the {111}⟨110⟩ slip systems was determined for each orientation, revealing significant orientation dependence. The MRSS values for the [100] and [110] orientations (˜33 GPa) are 25%-30% of theoretical estimates; the MRSS value for the [111] orientation is significantly lower (˜23 GPa). Our results demonstrate that the MRSS depends strongly on the stress component normal to the {111} planes or the resolved normal stress (RNS), suggesting that the RNS plays a key role in inhibiting the onset of inelastic deformation. Lower elastic wave amplitudes at higher peak stress and the effect of the RNS are inconsistent with typical dislocation slip mechanisms of inelastic deformation, suggesting instead an inelastic response

Elastic properties of zinc, cadmium, bismuth, thallium, tin, lead and their binary alloys with indium

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

Quasi-elastic neutron line broadening in nematic liquid crystals

International Nuclear Information System (INIS)

Cvikl, B.; Dimic, V.; Dusic, M.; Kristof, E.; Srebotnjak, E.

1979-01-01

On the basis of a new random walk torsional oscillations model of the amplitude φ 0 of rigid flat molecules a quasi-elastic neutron line broadening has been calculated and the results compared to the measurements obtained on the sample of cholesteryl propionate. A good agreement was obtained. (author)

First-principles calculations for the elastic properties of Ni-base model superalloys: Ni/Ni3Al multilayers

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)

Local disorder in mixed crystals as viewed by XRPD

International Nuclear Information System (INIS)

Machavariani, V.Sh.; Voronel, A.; Garber, S.; Rubstein, A.; Rosenberg, Yu.; Frenkel, A. I.; Stern, E.A.

2001-01-01

A correlation between precise X-ray powder diffraction patterns and atomic size mismatch in disordered mixed crystals (alloys and ionic crystals) is observed. The anisotropy of the elastic moduli has been taken into account for evaluation of the strain energy density of the mixed crystals revealed in XRPD measurements

First-principles investigations on structural, elastic and mechanical properties of BNxAs1‑x ternary alloys

Science.gov (United States)

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.

Bipolarons in nonmetallic crystals

International Nuclear Information System (INIS)

Vinetskii, V.L.; Pashitskii, E.A.; Yanchuk, V.A.

1987-01-01

The binding energy of a bipolaron in an ionic crystal increases substantially in the case of strong anisotropy of the effective masses of the free carriers of the easy plane type or easy axis type. In the second case the polaron is cigar-like in shape and the coaxial configuration of bipolarons is energetically favorable. In this case a significant gain in the binding energy and in the width of the region of existence of the bipolaron, with respect to the dielectric constant and the magnitude of the electron-phonon interaction constant, compared with an isotropic crystal, is obtained only for quasi-two-dimensional, or layered, and quasi-one-dimensional, or chainlike, crystals. This work shows that a significant gain in the binding energy can be obtained by taking into account the anisotropy of the dielectric constant of the crystal and localization of the electron wave functions in directions perpendicular to the layers and chains of atoms

Investigation of structural, electronic, elastic and optical properties of Cd{sub 1-x-y}Zn{sub x}Hg{sub y}Te alloys

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.

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.

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...

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 wave from fast heavy ion irradiation on solids

CERN Document Server

Kambara, T; Kanai, Y; Kojima, T M; Nanai, Y; Yoneda, A; Yamazaki, Y

2002-01-01

To study the time-dependent mechanical effects of fast heavy ion irradiations, we have irradiated various solids by a short-bunch beam of 95 MeV/u Ar ions and observed elastic waves generated in the bulk. The irradiated targets were square-shaped plates of poly-crystals of metals (Al and Cu), invar alloy, ceramic (Al sub 2 O sub 3), fused silica (SiO sub 2) and single crystals of KC1 and LiF with a thickness of 10 mm. The beam was incident perpendicular to the surface and all ions were stopped in the target. Two piezo-electric ultrasonic sensors were attached to the surface of the target and detected the elastic waves. The elastic waveforms as well as the time structure and intensity of the beam bunch were recorded for each shot of a beam bunch. The sensor placed opposite to the beam spot recorded a clear waveform of the longitudinal wave across the material, except for the invar and fused silica targets. From its propagation time along with the sound velocity and the thickness of the target, the depth of the...

Elastic scattering at the LHC

CERN Document Server

Kaspar, Jan; Deile, M

The seemingly simple elastic scattering of protons still presents a challenge for the theory. In this thesis we discuss the elastic scattering from theoretical as well as experimental point of view. In the theory part, we present several models and their predictions for the LHC. We also discuss the Coulomb-hadronic interference, where we present a new eikonal calculation to all orders of alpha, the fine-structure constant. In the experimental part we introduce the TOTEM experiment which is dedicated, among other subjects, to the measurement of the elastic scattering at the LHC. This measurement is performed primarily with the Roman Pot (RP) detectors - movable beam-pipe insertions hundreds of meters from the interaction point, that can detect protons scattered to very small angles. We discuss some aspects of the RP simulation and reconstruction software. A central point is devoted to the techniques of RP alignment - determining the RP sensor positions relative to each other and to the beam. At the end we pres...

Appraisal of elastic follow up

International Nuclear Information System (INIS)

Roche, R.L.

1981-08-01

The aim of this paper is to provide indications to choose what fraction of a self limiting stress can be considered as secondary. At first, considerations are given to a simple structure which could be called ''creep relaxation tensile test''. A bar (with constant cross section) is loaded by an elastic spring in order to obtain a given elongation of the assembly. The stress evolution is studied. Then the creep damage is computed, and compared to the damage corresponding to the elastic computed stress. This comparison gives the fraction of the self limiting stress which must be considered as primary. This involve the structural parameter 0 which is the initial value of the ratio of elastic energy to dissipating power. Extension of the rule is made with the help of KACHANOV approximation. As a conclusion a procedure is described which determines what fraction of a self limiting stress must be considered as primary

One-Dimensional Mass-Spring Chains Supporting Elastic Waves with Non-Conventional Topology

Directory of Open Access Journals (Sweden)

2016-04-01

Full Text Available There are two classes of phononic structures that can support elastic waves with non-conventional topology, namely intrinsic and extrinsic systems. The non-conventional topology of elastic wave results from breaking time reversal symmetry (T-symmetry of wave propagation. In extrinsic systems, energy is injected into the phononic structure to break T-symmetry. In intrinsic systems symmetry is broken through the medium microstructure that may lead to internal resonances. Mass-spring composite structures are introduced as metaphors for more complex phononic crystals with non-conventional topology. The elastic wave equation of motion of an intrinsic phononic structure composed of two coupled one-dimensional (1D harmonic chains can be factored into a Dirac-like equation, leading to antisymmetric modes that have spinor character and therefore non-conventional topology in wave number space. The topology of the elastic waves can be further modified by subjecting phononic structures to externally-induced spatio-temporal modulation of their elastic properties. Such modulations can be actuated through photo-elastic effects, magneto-elastic effects, piezo-electric effects or external mechanical effects. We also uncover an analogy between a combined intrinsic-extrinsic systems composed of a simple one-dimensional harmonic chain coupled to a rigid substrate subjected to a spatio-temporal modulation of the side spring stiffness and the Dirac equation in the presence of an electromagnetic field. The modulation is shown to be able to tune the spinor part of the elastic wave function and therefore its topology. This analogy between classical mechanics and quantum phenomena offers new modalities for developing more complex functions of phononic crystals and acoustic metamaterials.

A novel model for smectic liquid crystals: Elastic anisotropy and response to a steady-state flow.

Science.gov (United States)

Püschel-Schlotthauer, Sergej; Meiwes Turrión, Victor; Stieger, Tillmann; Grotjahn, Robin; Hall, Carol K; Mazza, Marco G; Schoen, Martin

2016-10-28

By means of a combination of equilibrium Monte Carlo and molecular dynamics simulations and nonequilibrium molecular dynamics we investigate the ordered, uniaxial phases (i.e., nematic and smectic A) of a model liquid crystal. We characterize equilibrium behavior through their diffusive behavior and elastic properties. As one approaches the equilibrium isotropic-nematic phase transition, diffusion becomes anisotropic in that self-diffusion D ⊥ in the direction orthogonal to a molecule's long axis is more hindered than self-diffusion D ∥ in the direction parallel to that axis. Close to nematic-smectic A phase transition the opposite is true, D ∥ flow depending on whether the convective velocity is parallel or orthogonal to the plane of smectic layers. We find that in Poiseuille-like flow the viscosity of the smectic A phase is higher than in plug flow. This can be rationalized via the velocity-field component in the direction of the flow. In a sufficiently strong flow these smectic layers are not destroyed but significantly bent.

First-principles calculation on the thermodynamic and elastic properties of precipitations in Al-Cu alloys

Science.gov (United States)

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.

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

International Nuclear Information System (INIS)

Hao Xianfeng; Wu Zhijian; Xu Yuanhui; Zhou Defeng; Liu Xiaojuan; Meng Jian

2007-01-01

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB 2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB 2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Hao Xianfeng [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Wu Zhijian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Xu Yuanhui [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Zhou Defeng [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Liu Xiaojuan [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

2007-05-16

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB{sub 2} (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB{sub 2} might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

Phase Separation and Elastic Properties of Poly(Trimethylene Terephthalate-block-poly(Ethylene Oxide Copolymers

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.

Theoretical study of the elastic and thermodynamic properties of Pt_{3}Al with the L1_{2} structure under high pressure

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.

Emergence of linear elasticity from the atomistic description of matter

Energy Technology Data Exchange (ETDEWEB)

Cakir, Abdullah, E-mail: acakir@ntu.edu.sg [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University (Singapore); Pica Ciamarra, Massimo [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University (Singapore); Dipartimento di Scienze Fisiche, CNR–SPIN, Università di Napoli Federico II, I-80126 Napoli (Italy)

2016-08-07

We investigate the emergence of the continuum elastic limit from the atomistic description of matter at zero temperature considering how locally defined elastic quantities depend on the coarse graining length scale. Results obtained numerically investigating different model systems are rationalized in a unifying picture according to which the continuum elastic limit emerges through a process determined by two system properties, the degree of disorder, and a length scale associated to the transverse low-frequency vibrational modes. The degree of disorder controls the emergence of long-range local shear stress and shear strain correlations, while the length scale influences the amplitude of the fluctuations of the local elastic constants close to the jamming transition.

Emergence of linear elasticity from the atomistic description of matter

International Nuclear Information System (INIS)

Cakir, Abdullah; Pica Ciamarra, Massimo

2016-01-01

We investigate the emergence of the continuum elastic limit from the atomistic description of matter at zero temperature considering how locally defined elastic quantities depend on the coarse graining length scale. Results obtained numerically investigating different model systems are rationalized in a unifying picture according to which the continuum elastic limit emerges through a process determined by two system properties, the degree of disorder, and a length scale associated to the transverse low-frequency vibrational modes. The degree of disorder controls the emergence of long-range local shear stress and shear strain correlations, while the length scale influences the amplitude of the fluctuations of the local elastic constants close to the jamming transition.

A Cannibalistic Approach to Grand Canonical Crystal Growth.

Science.gov (United States)

Karmakar, Tarak; Piaggi, Pablo M; Perego, Claudio; Parrinello, Michele

2018-04-04

Canonical molecular dynamics simulations of crystal growth from solution suffer from severe finite-size effects. As the crystal grows, the solute molecules are drawn from the solution to the crystal, leading to a continuous drop in the solution concentration. This is in contrast to experiments in which the crystal grows at an approximately constant supersaturation of a bulk solution. Recently, Perego et al. [ J. Chem. Phys. 2015, 142, 144113] showed that in a periodic setup in which the crystal is represented as a slab, the concentration in the vicinity of the two surfaces can be kept constant while the molecules are drawn from a part of the solution that acts as a molecular reservoir. This method is quite effective in studying crystallization under controlled supersaturation conditions. However, once the reservoir is depleted, the constant supersaturation conditions cannot be maintained. We propose a variant of this method to tackle this depletion problem by simultaneously dissolving one side of the crystal while letting the other side grow. A continuous supply of particles to the solution due to the crystal dissolution maintains a steady solution concentration and avoids reservoir depletion. In this way, a constant supersaturation condition can be maintained for as long as necessary. We have applied this method to study the growth and dissolution of urea crystal from water solution under constant supersaturation and undersaturation conditions, respectively. The computed growth and dissolution rates are in good agreement with those obtained in previous studies.

Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

Science.gov (United States)

Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

2018-05-01

First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

Electronic, optical, infrared, and elastic properties of KCdCO3F from first principles

Science.gov (United States)

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.

CLASSICAL AREAS OF PHENOMENOLOGY: First-principles calculations for the elastic properties of Ni-base model superalloys: Ni/Ni3Al multilayers

Science.gov (United States)

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.

Combined effect of structural softening and magneto-elastic coupling on elastic coefficients of Ni-Mn-Ga austenite

Czech Academy of Sciences Publication Activity Database

Seiner, Hanuš; Heczko, Oleg; Sedlák, Petr; Bodnárová, Lucie; Novotný, Michal; Kopeček, Jaromír; Landa, Michal

2013-01-01

Roč. 577, November 2013 (2013), S131-S135 ISSN 0925-8388 R&D Projects: GA ČR GAP107/10/0824; GA ČR(CZ) GA101/09/0702; GA ČR(CZ) GAP107/11/0391; GA MŠk(CZ) 1M06031 Institutional research plan: CEZ:AV0Z20760514; CEZ:AV0Z10100520 Keywords : Ni2MnGa * elastic constants of Ni-Mn-Ga austenite * magnetic shape memory effect * martensitic transformation * elastic softening Subject RIV: BM - Solid Matter Physics ; Magnetism; BM - Solid Matter Physics ; Magnetism (FZU-D) Impact factor: 2.726, year: 2013 http://www.sciencedirect.com/science/article/pii/S0925838812000539

Nonlinear elastic properties of superconducting antiperovskites MNNi 3 (M =Zn, Cd, Mg, Al, Ga, and In) from first principles

KAUST Repository

Liu, Lili; Wu, Xiaozhi; Wang, Rui; Gan, Liyong; Wei, Qunyi

2014-01-01

We present theoretical studies for the third-order elastic constants (TOECs) of superconducting antiperovskites MNNi 3 (M = Zn, Cd, Mg, Al, Ga, and In) using the density functional theory (DFT) and homogeneous deformation method. From the nonlinear least-square fitting, the elastic constants are extracted from a polynomial fit to the calculated strain-energy data. Calculated second-order elastic constants (SOECs) are compared with the previous theoretical calculations, and a very good agreement was found. The nonlinear effects often play an important role when the finite strains are larger than approximately 2.5 %. Besides, we have computed the pressure derivatives of SOECs and provided rough estimations for the Grüneisen constants of long-wavelength acoustic modes by using the calculated TOECs. © 2014 Springer Science+Business Media New York.

Nonlinear elastic properties of superconducting antiperovskites MNNi 3 (M =Zn, Cd, Mg, Al, Ga, and In) from first principles

KAUST Repository

Liu, Lili

2014-05-22

We present theoretical studies for the third-order elastic constants (TOECs) of superconducting antiperovskites MNNi 3 (M = Zn, Cd, Mg, Al, Ga, and In) using the density functional theory (DFT) and homogeneous deformation method. From the nonlinear least-square fitting, the elastic constants are extracted from a polynomial fit to the calculated strain-energy data. Calculated second-order elastic constants (SOECs) are compared with the previous theoretical calculations, and a very good agreement was found. The nonlinear effects often play an important role when the finite strains are larger than approximately 2.5 %. Besides, we have computed the pressure derivatives of SOECs and provided rough estimations for the Grüneisen constants of long-wavelength acoustic modes by using the calculated TOECs. © 2014 Springer Science+Business Media New York.

Nonlocal elasticity tensors in dislocation and disclination cores

International Nuclear Information System (INIS)

Taupin, V.; Gbemou, K.; Fressengeas, C.; Capolungo, L.

2017-01-01

We introduced nonlocal elastic constitutive laws for crystals containing defects such as dislocations and disclinations. Additionally, the pointwise elastic moduli tensors adequately reflect the elastic response of defect-free regions by relating stresses to strains and couple-stresses to curvatures, elastic cross-moduli tensors relating strains to couple-stresses and curvatures to stresses within convolution integrals are derived from a nonlocal analysis of strains and curvatures in the defects cores. Sufficient conditions are derived for positive-definiteness of the resulting free energy, and stability of elastic solutions is ensured. The elastic stress/couple stress fields associated with prescribed dislocation/disclination density distributions and solving the momentum and moment of momentum balance equations in periodic media are determined by using a Fast Fourier Transform spectral method. Here, the convoluted cross-moduli bring the following results: (i) Nonlocal stresses and couple stresses oppose their local counterparts in the defects core regions, playing the role of restoring forces and possibly ensuring spatio-temporal stability of the simulated defects, (ii) The couple stress fields are strongly affected by nonlocality. Such effects favor the stability of the simulated grain boundaries and allow investigating their elastic interactions with extrinsic defects, (iii) Driving forces inducing grain growth or refinement derive from the self-stress and couple stress fields of grain boundaries in nanocrystalline configurations.

Strong dielectric liquid crystal polymer (Part 3)

Energy Technology Data Exchange (ETDEWEB)

Kurata, Hideaki; Shibasaki, Akira

1988-11-01

Influence of change of molecular parameters on liquid crystal condition is studied to get the correlation between molecular structure of liquid crystal and phase structure or visco-elastic properties. Eight kinds of biphenyl type liquid crystals with polyacrilate main chain and triphenyl type liquid crystals were used as samples. Followings were found by a ploarizing microscope and X-ray diffraction: Phases are transferred from isotropic phase S/sub A/ phase S/sup *//sub C/ phase S/sub 1/ phase to solid on temperature desending sequence. Degree of polymerization changes only these transfer point but spacer length affects not only transfer points and layer distance but also liquid crystal structure itself. Visco-elasticity of isotropic phase shows Newtonian viscosity and is affected by the main chain length. Macroscopic and microscopic structures influence on viscoelasticity in S/sub A/ phase and S/sup *//sub C/ phase. Two rapid rises of viscoelasticity are found in low molecular weight liquid crystal when S/sub A/ transfer and S/sub A/ to S/sup *//sub C/ transfer occur by temperature desending from the isotropic phase. Viscoelastic behavior is contributed by the properties of domain itself and interaction between domains, and the interaction is changed by polymerization. 6 references, 13 figures, 1 table.

On the neutron diffraction in a crystal in the field of a standing laser wave

International Nuclear Information System (INIS)

Grigoryan, K.K.; Hayrapetyan, A.G.; Petrosyan, R.G.

2010-01-01

The possibility of high-energy neutron diffraction in a crystal is shown by applying the solution of time-dependent Schroedinger equation for a neutron in the field of a standing laser wave. The scattering picture is examined within the framework of non-stationary S-matrix theory, where the neutron-laser field interaction is considered exactly and the neutron-crystal interaction is considered as a perturbation described by Fermi pseudopotential (Farri representation). The neutron-crystal interaction is elastic, and the neutron-laser field interaction has both inelastic and elastic behaviors which results in the observation of an analogous to the Kapitza-Dirac effect for neutrons. The neutron scattering probability is calculated and the analysis of the results are adduced. Both inelastic and elastic diffraction conditions are obtained and the formation of a 'sublattice' is illustrated in the process of neutron-photon-phonon elastic interaction.

On the multiplicity of option prices under CEV with positive elasticity of variance

NARCIS (Netherlands)

Veestraeten, D.

2017-01-01

The discounted stock price under the Constant Elasticity of Variance model is not a martingale when the elasticity of variance is positive. Two expressions for the European call price then arise, namely the price for which put-call parity holds and the price that represents the lowest cost of

On the multiplicity of option prices under CEV with positive elasticity of variance

NARCIS (Netherlands)

Veestraeten, D.

2014-01-01

The discounted stock price under the Constant Elasticity of Variance (CEV) model is a strict local martingale when the elasticity of variance is positive. Two expressions for the European call price then arise, namely the risk-neutral call price and an alternative price that is linked to the unique

Self-force on dislocation segments in anisotropic crystals

International Nuclear Information System (INIS)

Fitzgerald, S P; Aubry, S

2010-01-01

A dislocation segment in a crystal experiences a 'self-force', by virtue of the orientation dependence of its elastic energy. If the crystal is elastically isotropic, this force is manifested as a couple acting to rotate the segment toward the lower energy of the pure screw orientation (i.e. acting to align the dislocation line with its Burgers vector). If the crystal is anisotropic, there are additional contributions to the couple, arising from the more complex energy landscape of the lattice itself. These effects can strongly influence the dynamic evolution of dislocation networks, and via their governing role in dislocation multiplication phenomena, control plastic flow in metals. In this paper we develop a model for dislocation self-forces in a general anisotropic crystal, and briefly consider the technologically important example of α-iron, which becomes increasingly anisotropic as the temperature approaches that of the α-γ phase transition at 912 0 C.

Using the ultrasound and instrumented indentation techniques to measure the elastic modulus of engineering materials

International Nuclear Information System (INIS)

Meza, J. M.; Franco, E. E.; Farias, M. C. M.; Buiochi, F.; Souza, R. M.; Cruz, J.

2008-01-01

Currently, the acoustic and nano indentation techniques are two of the most used techniques for materials elastic modulus measurement. In this article fundamental principles and limitations of both techniques are shown and discussed. Last advances in nano indentation technique are also reviewed. an experimental study in ceramic, metallic, composite and single crystals was also done. Results shown that ultrasonic technique is capable to provide results in agreement with those reported in literature. However, ultrasonic technique does not allow measuring the elastic modulus of some small samples and single crystals. On the other hand, the nano indentation technique estimates the elastic modulus values in reasonable agreement with those measured by acoustic methods, particularly in amorphous materials, while in some policristaline materials some deviation from expected values was obtained. (Author) 29 refs

Effective cosmological constant within the expanding axion universe

Energy Technology Data Exchange (ETDEWEB)

Pierpoint, M.P., E-mail: M.Pierpoint@lboro.ac.uk; Kusmartsev, F.V., E-mail: F.Kusmartsev@lboro.ac.uk

2014-09-12

We show that the value of an effective cosmological constant, Λ{sub eff}, is influenced by the dimensionality of the space. Results were obtained in the framework of the axion model describing expansion of the inhomogeneous universe. Λ{sub eff} determines the tension of the space (i.e. elasticity), and is relaxed when extra dimensions are accessible. We demonstrate that the effective value of the cosmological constant may be tuned to be consistent with experimental observation. Inhomogeneities considered are representative of temperature fluctuations observed within the cosmic microwave background radiation.

Actin filaments growing against an elastic membrane: Effect of membrane tension

Science.gov (United States)

Sadhu, Raj Kumar; Chatterjee, Sakuntala

2018-03-01

We study the force generation by a set of parallel actin filaments growing against an elastic membrane. The elastic membrane tries to stay flat and any deformation from this flat state, either caused by thermal fluctuations or due to protrusive polymerization force exerted by the filaments, costs energy. We study two lattice models to describe the membrane dynamics. In one case, the energy cost is assumed to be proportional to the absolute magnitude of the height gradient (gradient model) and in the other case it is proportional to the square of the height gradient (Gaussian model). For the gradient model we find that the membrane velocity is a nonmonotonic function of the elastic constant μ and reaches a peak at μ =μ* . For μ membrane energy keeps increasing with time. For the Gaussian model, the system always reaches a steady state and the membrane velocity decreases monotonically with the elastic constant ν for all nonzero values of ν . Multiple filaments give rise to protrusions at different regions of the membrane and the elasticity of the membrane induces an effective attraction between the two protrusions in the Gaussian model which causes the protrusions to merge and a single wide protrusion is present in the system. In both the models, the relative time scale between the membrane and filament dynamics plays an important role in deciding whether the shape of elasticity-velocity curve is concave or convex. Our numerical simulations agree reasonably well with our analytical calculations.

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

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).

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.

Effect of Microstructure Constraints on the Homogenized Elastic Constants of Elastomeric Sylgard/GMB Syntactic Foam.

Energy Technology Data Exchange (ETDEWEB)

Brown, Judith Alice [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Steck, Daniel [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Brown, Judith Alice [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Long, Kevin Nicholas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-08-01

Previous numerical studies of Sylgard filled with glass microballoons (GMB) have relied on various microstructure idealizations to achieve a large range of volume fractions with high mesh quality. This study investigates how different microstructure idealizations and constraints affect the apparent homogenized elastic constants in the virgin state of the material, in which all GMBs are intact and perfectly bonded to the Sylgard matrix, and in the fully damaged state of the material in which all GMBs are destroyed. In the latter state, the material behaves as an elastomeric foam. Four microstructure idealizations are considered relating to how GMBs are packed into a representative volume element (RVE): (1) no boundary penetration nor GMB-GMB overlap, (2) GMB-GMB overlap, (3) boundary penetration, and (4) boundary penetration and GMB-GMB overlap. First order computational homogenization with kinematically uniform displacement boundary conditions (KUBCs) was employed to determine the homogenized (apparent) bulk and shear moduli for the four microstructure idealizations in the intact and fully broken GMB material states. It was found that boundary penetration has a significant effect on the shear modulus for microstructures with intact GMBs, but that neither boundary penetration nor GMB overlap have a significant effect on homogenized properties for microstructures with fully broken GMBs. The primary conclusion of the study is that future investigations into Sylgard/GMB micromechanics should either force GMBs to stay within the RVE fully and/or use periodic BCs (PBCs) to eliminate the boundary penetration issues. The implementation of PBCs requires the improvement of existing tools in Sandia’s Sierra/SM code.

Monte Carlo investigations on surface elastic energy of spin-crossover solids: Direct access to image pressure and the Eshelby constant

Science.gov (United States)

Boukheddaden, Kamel

2013-10-01

We present theoretical investigations on surface elastic energy in spin-crossover (SC) solids studied in the frame of a microscopic elastic model, coupling spin, and lattice deformations. Although surface energy plays a crucial role in driving the SC transition, specific quantitative investigations on its effect have been neglected in most of the recent theoretical works based on atomistic descriptions of the SC transitions, resolved by Monte Carlo or by molecular dynamics simulations. Here, we perform a quantitative study of the surface energy resulting from an inserted high-spin (HS) domain in a low-spin (LS) lattice. This situation may be produced experimentally in SC solids, at low temperature, through a photoexcitation by a single pulse laser shot. We demonstrate that the surface energy depends on the ratio between the local molecular volume misfit (between the LS and HS sites) δυ and the lattice volume V, such as Esurf˜δυ2/V for the HS atom at the center of lattice, while it is Esurf˜δυ2/L (L is the length of the lattice) in the case of the HS atom located on the edge of the lattice. We then derived the image pressure (negative in the case of embedded dilatation centers) through the work of the free surface atoms and evaluated the Eshelby constant, which was found equal to γ˜1.90, in very good agreement with the available data of literature. Energetic configuration diagrams in the homogeneous (HS and LS) and heterogeneous (coexistence of HS and LS) are calculated, from which estimations of the macroscopic bulk modulus were deduced.

Seismic isolation of buildings on two dimensional phononic crystal foundation

Science.gov (United States)

Han, Lin; Li, Xiao-mei; Zhang, Yan

2017-11-01

In order to realize the seismic isolation of buildings, we establish the two dimensional phononic crystal (PC) foundation which has the cell with the size close to the regular concrete test specimens, and is composed of the concrete base, rubber coating and lead cylindrical core. We study the in-plane band gap (BG) characteristics in it, through the analysis of the frequency dispersion relation and frequency response result. To lower the start BG frequency to the seismic frequency range, we also study the influences of material parameters (the elastic modulus of coating and density of cylindrical core) and geometry parameters (the thickness of coating, radius of cylindrical core and lattice constant) on BG ranges. The study could help to design the PC foundation for seismic isolation of building.

Analysis of competitive power market with constant elasticity function

International Nuclear Information System (INIS)

Nguyen, D.H.M.; Wong, K.P.

2003-01-01

A solution method, for competitive power markets formulated as a Cournot game, that allows equilibrium to be determined without an explicit model of aggregated demand is presented. The method determines market equilibrium for all feasible demand conditions and thus provides a perspective on the market, independent of representative demand function, that reveals the inherent tendencies of producers in the market. Numerical solutions are determined by use of the new controlled genetic algorithm and constraint handling techniques. The solutions give production and demand elasticity distributions of the market at any feasible equilibrium price and volume. The solution distributions evaluated for the market with unspecified demand functions, were found to be consistent with previous results obtained from markets with specific demand functions. The ability of the new approach to all, and arbitrary, solutions allow specific markets to be examined, as well as very general observations to be made. Generally it was observed that: no inherent price constraint exists; price is more volatile for low volumes and high prices; market dominance and power are unaffected by price; and inelastic demand can give rise to equilibrium with lower price than responsive demand. (Author)

Characteristics of Viscoelastic Crustal Deformation Following a Megathrust Earthquake: Discrepancy Between the Apparent and Intrinsic Relaxation Time Constants

Science.gov (United States)

Fukahata, Yukitoshi; Matsu'ura, Mitsuhiro

2018-02-01

The viscoelastic deformation of an elastic-viscoelastic composite system is significantly different from that of a simple viscoelastic medium. Here, we show that complicated transient deformation due to viscoelastic stress relaxation after a megathrust earthquake can occur even in a very simple situation, in which an elastic surface layer (lithosphere) is underlain by a viscoelastic substratum (asthenosphere) under gravity. Although the overall decay rate of the system is controlled by the intrinsic relaxation time constant of the asthenosphere, the apparent decay time constant at each observation point is significantly different from place to place and generally much longer than the intrinsic relaxation time constant of the asthenosphere. It is also not rare that the sense of displacement rate is reversed during the viscoelastic relaxation. If we do not bear these points in mind, we may draw false conclusions from observed deformation data. Such complicated transient behavior can be explained mathematically from the characteristics of viscoelastic solution: for an elastic-viscoelastic layered half-space, the viscoelastic solution is expressed as superposition of three decaying components with different relaxation time constants that depend on wavelength.

From plastic to elastic stress relaxation in highly mismatched SiGe/Si heterostructures