WorldWideScience

Sample records for structure elastic properties

  1. 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

  2. Structural, elastic, optoelectronic and magnetic properties of ...

    Indian Academy of Sciences (India)

    2017-09-22

    Sep 22, 2017 ... 1Laboratoire de Physique Quantique de la Matière et de la ... 5Department of Physics and Astronomy, College of Science, King Saud ... elastic moduli, CdHo2S4 is mechanically stable with a ductile nature and a noticeable.

  3. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali ... and efficient method for the calculation of the ground-state ... Figure 2. Optimization curve (E–V) of the bi-alkali antimonides: (a) Na2KSb, (b) Na2RbSb, (c) Na2CsSb, .... ical shape of the charge distributions in the contour plots.

  4. Anomalous structural changes and elastic properties of bismuth oxide superconductors

    International Nuclear Information System (INIS)

    He, Y.S.; Xiang, J.; Chang, F.G.; Zhang, J.C.; He, A.S.; Wang, H.; Gu, B.L.

    1989-01-01

    Ultrasonic measurement revealed that there are anomalous structural changes near 200 K in single 2212 or 2223 phase samples of Bi(Pb)-Sr-Ca-Cu-O. Detailed study showed such anomalous changes are isothermal-like processes and have a characteristics of second order phase transition, accompanying with increases in lattice constants. The elastic properties of these ceramics and related systems are discussed

  5. Structural and elastic properties of porous silicon

    Energy Technology Data Exchange (ETDEWEB)

    Matthai, C C [Department of Physics and Astronomy, University of Wales College of Cardiff, Cardiff CF2 3YB (United Kingdom); Gavartin, J L [Department of Physics and Astronomy, University of Wales College of Cardiff, Cardiff CF2 3YB (United Kingdom); Cafolla, A A [Department of Physics, Dublin City University, Dublin (Ireland)

    1995-01-15

    We have implemented a modified diffusion-limited aggregation model to simulate the porous silicon structure obtained by electrochemical dissolution. The resulting fractal structures were fully equilibrated using the molecular dynamics method. An analysis of the relaxed structure shows it to be quite stable with the presence of one-, two- and three-coordinated atoms as well as the four-coordinated atoms found in bulk silicon. It is suggested that the different substructures or nanocrystals might be responsible for the observed photoluminescence. ((orig.))

  6. 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.

  7. Numerical calculations of effective elastic properties of two cellular structures

    International Nuclear Information System (INIS)

    Tuncer, Enis

    2005-01-01

    Young's moduli of regular two-dimensional truss-like and eye-shaped structures are simulated using the finite element method. The structures are idealizations of soft polymeric materials used in ferro-electret applications. In the simulations, the length scales of the smallest representative units are varied, which changes the dimensions of the cell walls in the structures. A power-law expression with a quadratic as the exponent term is proposed for the effective Young's moduli of the systems as a function of the solid volume fraction. The data are divided into three regions with respect to the volume fraction: low, intermediate and high. The parameters of the proposed power-law expression in each region are later represented as a function of the structural parameters, the unit-cell dimensions. The expression presented can be used to predict a structure/property relationship in materials with similar cellular structures. The contribution of the cell-wall thickness to the elastic properties becomes significant at concentrations >0.15. The cell-wall thickness is the most significant factor in predicting the effective Young's modulus of regular cellular structures at high volume fractions of solid. At lower concentrations of solid, the eye-shaped structure yields a lower Young's modulus than a truss-like structure with similar anisotropy. Comparison of the numerical results with those of experimental data for poly(propylene) show good agreement regarding the influence of cell-wall thickness on elastic properties of thin cellular films

  8. Structural and elastic properties of InN nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Quddus, Ehtesham B.; Wilson, Alina; Liu, Jie; Cai, Zhihua; Veereddy, Deepak; Tao, Xinyong; Li, Xiaodong; Koley, Goutam [Department of Electrical Engineering, University of South Carolina, Columbia, SC 29208 (United States); Webb, Richard A. [Department of Physics and Astronomy and USC Nanocenter, University of South Carolina, Columbia, SC 29208 (United States)

    2012-04-15

    Structural and elastic properties of InN nanowires (NWs) have been investigated. It was observed that the NWs bend spontaneously or upon meeting an obstacle in their growth path at angles that are multiples of 30 . Lithographically patterned trenches and barriers were found to influence the growth direction of the NWs, which depending on the angle of incidence, grew along the barrier or got deflected from it. Young's modulus of InN NWs, measured by three point bending method using a NW suspended across a trench, was found to be 266 GPa, which is in between the moduli of bulk and thin film InN. Overall, the InN NW properties were found to be very suitable for applications in nanoelectromechanical systems (NEMS) and sensors. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Numerical investigation of elastic mechanical properties of graphene structures

    International Nuclear Information System (INIS)

    Georgantzinos, S.K.; Giannopoulos, G.I.; Anifantis, N.K.

    2010-01-01

    The computation of the elastic mechanical properties of graphene sheets, nanoribbons and graphite flakes using spring based finite element models is the aim of this paper. Interatomic bonded interactions as well as van der Waals forces between carbon atoms are simulated via the use of appropriate spring elements expressing corresponding potential energies provided by molecular theory. Each layer is idealized as a spring-like structure with carbon atoms represented by nodes while interatomic forces are simulated by translational and torsional springs with linear behavior. The non-bonded van der Waals interactions among atoms which are responsible for keeping the graphene layers together are simulated with the Lennard-Jones potential using appropriate spring elements. Numerical results concerning the Young's modulus, shear modulus and Poisson's ratio for graphene structures are derived in terms of their chilarity, width, length and number of layers. The numerical results from finite element simulations show good agreement with existing numerical values in the open literature.

  10. Structural and elastic properties of AIBIIIC 2 VI semiconductors

    Science.gov (United States)

    Kumar, V.; Singh, Bhanu P.

    2018-01-01

    The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of AIBIIIC 2 VI semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (η), energy gap (Eg), and bond lengths of the A-C (dAC) and B-C (dBC) bonds in AIBIIIC 2 VI semiconductors have been calculated. The values of elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (υ), Zener anisotropy factor (A), Debye temperature (ϴD) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of AIBIIIC 2 VI family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.

  11. Atomistic simulation of the structural and elastic properties of ...

    Indian Academy of Sciences (India)

    experimental data and previous theoretical results, showing no phase transition ... and theoretical [2,9–11] studies have been dedicated to deter- ..... [33] introduced a simple relationship that empirically links the plastic properties of materials with their elastic moduli. The shear modulus G represents the resistance to plastic.

  12. Structural phase transition and elastic properties of samarium monopnictides

    International Nuclear Information System (INIS)

    Pagare, Gitanjali; Chouhan, Sunil Singh; Soni, Pooja; Sanyal, Sankar P.

    2011-01-01

    In recent years the monopnictides and monochalcogenides of the rare-earth elements with rocksalt structure (B 1 ) have aroused intensive interest due to the presence of strongly correlated f electrons in them. Under pressure, the nature of f-electrons of these compounds can be changed from localized to itinerant leading to significant changes in physical and chemical properties. These unusual structural, electronic, and high-pressure properties make them candidates for advanced industrial applications. For these applications they provide unique physical properties which cannot be achieved with other materials

  13. 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.

  14. 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.

  15. Structural, vibrational, elastic and topological properties of PaN under pressure

    DEFF Research Database (Denmark)

    Modak, P.; K. Verma, Ashok; Svane, A.

    2013-01-01

    Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the groun...

  16. 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)

  17. Structure, elastic properties and phase stability of Cr1-xAlxN

    International Nuclear Information System (INIS)

    Mayrhofer, P.H.; Music, D.; Reeswinkel, Th.; Fuss, H.-G.; Schneider, J.M.

    2008-01-01

    The effect of composition and metal sublattice population on the phase stability, structure and elastic properties of cubic (c), hexagonal (h) and orthorhombic spin-polarized Cr 1-x Al x N was studied using ab initio calculations. Excellent correlation between ab initio and experimentally obtained lattice parameters and elastic constants was obtained. The energy of formation suggests that the cubic phase can be stabilized for x in the range 0.48-0.75, depending on the metal sublattice population. The broad range of x, which is also observed in experiments, can be understood by considering the Al distribution induced changes in the configurational contribution to the total energy

  18. Structure and properties of joints of two-ply steel using ''elastic'' explosives

    International Nuclear Information System (INIS)

    Gel'man, A.S.; Savel'ev, S.A.; Kulakevich, Ya.S.; Sharypov, N.A.; Drogovejko, I.Z.; Domolego, I.E.

    1980-01-01

    Some experimental data on structure and properties of compounds during cladding of sheets made of St3 with sheets of nichrome and steel 12Kh18N10T with the use of ''elastic'' explosives are presented. It is shown that the use of ''elastic'' explosives permits to decrease r parameter sufficiently, (where r - is the ratio of explosive mass to the mass of throwen phate) that reduces considerably the specific consumption explosives in comparison with the consumption conventional mixture explosives. Peculiarities of tested ''elastic'' explosives make their application perspective in two cases - at cladding of complex curved surfaces (drums, tube blanks etc.), as sell as at applications of burst chambers, where explosive mass limits dimensions of cladding blanks and details [ru

  19. High pressure and temperature induced structural and elastic properties of lutetium chalcogenides

    Science.gov (United States)

    Shriya, S.; Kinge, R.; Khenata, R.; Varshney, Dinesh

    2018-04-01

    The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rock salt to CsCl structures in semiconducting LuX (X = S, Se, and Te) chalcogenides compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), and young modulus (E) the LuX lattice infers mechanical stiffening, and thermal softening.

  20. Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations

    Directory of Open Access Journals (Sweden)

    Samah Al-Qaisi

    Full Text Available First-principles investigations of the Terbium oxide TbO are performed on structural, elastic, mechanical and thermodynamic properties. The investigations are accomplished by employing full potential augmented plane wave FP-LAPW method framed within density functional theory DFT as implemented in the WIEN2k package. The exchange-correlation energy functional, a part of the total energy functional, is treated through Perdew Burke Ernzerhof scheme of the Generalized Gradient Approximation PBEGGA. The calculations of the ground state structural parameters, like lattice constants a0, bulk moduli B and their pressure derivative B′ values, are done for the rock-salt RS, zinc-blende ZB, cesium chloride CsCl, wurtzite WZ and nickel arsenide NiAs polymorphs of the TbO compound. The elastic constants (C11, C12, C13, C33, and C44 and mechanical properties (Young’s modulus Y, Shear modulus S, Poisson’s ratio σ, Anisotropic ratio A and compressibility β, were also calculated to comprehend its potential for valuable applications. From our calculations, the RS phase of TbO compound was found strongest one mechanically amongst the studied cubic structures whereas from hexagonal phases, the NiAs type structure was found stronger than WZ phase of the TbO. To analyze the ductility of the different structures of the TbO, Pugh’s rule (B/SH and Cauchy pressure (C12–C44 approaches are used. It was found that ZB, CsCl and WZ type structures of the TbO were of ductile nature with the obvious dominance of the ionic bonding while RS and NiAs structures exhibited brittle nature with the covalent bonding dominance. Moreover, Debye temperature was calculated for both cubic and hexagonal structures of TbO in question by averaging the computed sound velocities. Keywords: DFT, TbO, Elastic properties, Thermodynamic properties

  1. 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)

  2. The stabilities, electronic structures and elastic properties of Rb—As systems

    International Nuclear Information System (INIS)

    Ozisik Havva Bogaz; Colakoglu Kemal; Deligoz Engin; Ozisik Haci

    2012-01-01

    The structural, electronic and elastic properties of Rb—As systems (RbAs in NaP, LiAs and AuCu structures, RbAs 2 in the MgCu 2 structure, Rb 3 As in Na 3 As, Cu 3 P and Li 3 Bi structures, and Rb 5 As 4 in the A 5 B 4 structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  3. Structural, elastic, and electronic properties of compressed ZnP{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Hong-Mei [School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116 (China); Li, Yan-Ling, E-mail: ylli@jsnu.edu.cn [School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116 (China); Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Zeng, Zhi [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)

    2013-06-15

    The structural, elastic and electronic properties of compressed ZnP{sub 2} were investigated by first-principles total energy calculations. The optimized equilibrium structural parameters agree well with those of experiments for α-ZnP{sub 2} and β-ZnP{sub 2} at zero pressure. α-ZnP{sub 2} transforms into I4{sub 1}/22 phase (referred as γ-ZnP{sub 2}) at 11 GPa, which is an indirect band-gap (∼0.78 eV) semiconductor. Space group of low pressure phase is the subgroup of that of high pressure phase. The calculated elastic constants for α-ZnP{sub 2} and β-ZnP{sub 2} at zero pressure as well as γ-ZnP{sub 2} at phase transition pressure determine their stability mechanically. Phonon calculation confirms dynamical stability of γ-ZnP{sub 2}.

  4. Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

    International Nuclear Information System (INIS)

    Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A.

    2015-01-01

    The structural, elastic, and vibrational properties of yttrium aluminum garnet Y 3 Al 5 O 12 are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y 3 Al 5 O 12 and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa

  5. Elastic properties and short-range structural order in mixed network former glasses.

    Science.gov (United States)

    Wang, Weimin; Christensen, Randilynn; Curtis, Brittany; Hynek, David; Keizer, Sydney; Wang, James; Feller, Steve; Martin, Steve W; Kieffer, John

    2017-06-21

    Elastic properties of alkali containing glasses are of great interest not only because they provide information about overall structural integrity but also they are related to other properties such as thermal conductivity and ion mobility. In this study, we investigate two mixed-network former glass systems, sodium borosilicate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)SiO 2 ] and sodium borogermanate 0.2Na 2 O + 0.8[xBO 1.5 + (1 - x)GeO 2 ] glasses. By mixing network formers, the network topology can be changed while keeping the network modifier concentration constant, which allows for the effect of network structure on elastic properties to be analyzed over a wide parametric range. In addition to non-linear, non-additive mixed-glass former effects, maxima are observed in longitudinal, shear and Young's moduli with increasing atomic number density. By combining results from NMR spectroscopy and Brillouin light scattering with a newly developed statistical thermodynamic reaction equilibrium model, it is possible to determine the relative proportions of all network structural units. This new analysis reveals that the structural characteristic predominantly responsible for effective mechanical load transmission in these glasses is a high density of network cations coordinated by four or more bridging oxygens, as it provides for establishing a network of covalent bonds among these cations with connectivity in three dimensions.

  6. 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.

  7. Modeling amorphous Si3B3N7: Structure and elastic properties

    International Nuclear Information System (INIS)

    Hannemann, A.; Schoen, J.C.; Jansen, M.; Putz, H.; Lengauer, T.

    2004-01-01

    We investigate the structure and elastic properties of the amorphous high-temperature ceramic a-Si 3 B 3 N 7 . Several different structural models are generated and their properties such as the radial and angular distribution functions, the degree of local order, the density, the bulk modulus and the phonon spectrum, are calculated and compared with the experiment. The best structural agreement between model and experimental observations is found for models exhibiting a certain degree of local ( 3 B 3 N 7 has not been synthesized by cooling from the melt but via the polymerization and subsequent pyrolysis of molecular precursors. Furthermore, we suggest that, due to the synthesis process, stable nanoscale cavities (diameter 3 )

  8. 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.

  9. Elastic properties, reaction kinetics, and structural relaxation of an epoxy resin polymer during cure

    Science.gov (United States)

    Heili, Manon; Bielawski, Andrew; Kieffer, John

    The cure kinetics of a DGEBA/DETA epoxy is investigated using concurrent Raman and Brillouin light scattering. Raman scattering allows us to monitor the in-situ reaction and quantitatively assess the degree of cure. Brillouin scattering yields the elastic properties of the system, providing a measure of network connectivity. We show that the adiabatic modulus evolves non-uniquely as a function of cure degree, depending on the cure temperature and the molar ratio of the epoxy. Two mechanisms contribute to the increase in the elastic modulus of the material during curing. First, there is the formation of covalent bonds in the network during the curing process. Second, following bond formation, the epoxy undergoes structural relaxation toward an optimally packed network configuration, enhancing non-bonded interactions. We investigate to what extent the non-bonded interaction contribution to structural rigidity in cross-linked polymers is reversible, and to what extent it corresponds to the difference between adiabatic and isothermal moduli obtained from static tensile, i.e. the so-called relaxational modulus. To this end, we simultaneously measure the adiabatic and isothermal elastic moduli as a function of applied strain and deformation rate.

  10. Pressure dependent elastic and structural (B3-B1) properties of Ga based monopnictides

    International Nuclear Information System (INIS)

    Varshney, Dinesh; Joshi, Geetanjali; Varshney, Meenu; Shriya, Swarna

    2010-01-01

    By formulating an effective interionic interaction potential that incorporates the long-range Coulomb, the covalency effects, the charge transfer caused by the deformation of the electron shells of the overlapping ions, the Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbour ions and the van der Waals (vdW) interaction, the pressure dependent elastic and thermodynamical properties of the III-V semiconductors as GaY (Y = N, P, As) are studied. The estimated values of phase transition pressure of GaY (Y = N, P, As) are in reasonably good agreement with the available data on the phase transition pressures (P t = 41, 22, 17 GPa). The vast volume discontinuity in pressure-volume phase diagram identifies a structural phase transition from zinc-blende (B3) to rock salt (B1) structure. Later on, the Poisson's ratio ν, the ratio R S/B of S (Voigt averaged shear modulus) over B (bulk modulus), elastic anisotropy parameter, elastic wave velocity, average wave velocity and Debye temperature as functions of pressure is calculated. From Poisson's ratio and the ratio R S/B it is inferred that GaY (Y = N, P, As) is brittle [ductile] in zinc-blende (B3) [Sodium Chloride (B1)] phase. To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of ductile (brittle) nature of GaY compounds and still awaits experimental confirmations.

  11. Elastic Properties and Structural Studies on Boro-Vanadate Glasses Containing Sulphate (SO42-) Ions

    Science.gov (United States)

    Reddy, M. Sudhakar; Gowda, V. C. Veeranna; Reddy, C. Narayana

    2011-12-01

    Elastic properties of xLi2SO4-16 Li2O-(84-x) [0.7 B2O3-0.3 V2O5] where (5≤x≥30) glasses have been prepared by melt quenching method and structural investigations were carried out using ultrasonic pulse echo overlap technique at a frequency of 10 MHz and at 300 K. The molar volume increases and the density decreases with the increase of Li2SO4 concentration due to the incorporation of SO42- ions into the modified macromolecular network. The addition of Li2SO4 content leads to loose packing structure which is attributed to volume increasing effect and the reduction in the vibrations of borate and vanadate lattices. Increase in Li24SO results in decreasing cross link density which in turn decreases elastic moduli. The results are discussed in view of its network structure. The structural groups [VOO3/2]0 and [BO3/2]0 modify preferentially. This preference in modification is decided by the electronegativity (χ) of the structural groups.

  12. A first principles study of the electronic structure, elastic and thermal properties of UB2

    Science.gov (United States)

    Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

    2017-07-01

    Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

  13. 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.

  14. 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.

  15. Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Ikram Un Nabi Lone; Sheik Sirajuddeen M Mohamed, E-mail: msheiksiraj@bsauniv.ac.in; Shameem Banu, I.B.; Sathik Basha, S.

    2017-05-01

    Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to replace Cr atoms. The introduction of Mn and Sb atoms replacing the Cr atoms does not change the structural stability of the compound. The changes in magnetic and elastic properties were investigated and compared in GGA and GGA+U methods. The doped CrN undergoes a relative increase in the magnetic order with the substitution of Mn and Sb atoms. In GGA method, the magnetic moments are found to be greater in Mn doped CrN than that found in Sb doped Cr{sub 0.875}NSb{sub 0.125}. When doped with Sb, the elastic moduli such as Young’s modulus, bulk modulus and rigidity modulus show a relative increase in comparison with that in Mn doped CrN. Using Hubbard model in GGA+U method, both the magnetic and elastic properties increase in Mn and Sb doped compounds. - Highlights: • Mn and Sb doped Chromium Nitride. • Structural properties. • Magnetic properties. • Elastic properties.

  16. High-pressure structural and elastic properties of Tl₂O₃

    Energy Technology Data Exchange (ETDEWEB)

    Gomis, O., E-mail: osgohi@fis.upv.es; Vilaplana, R. [Centro de Tecnologías Físicas, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Earth Sciences Department, University College London, Gower Street, WC1E 6BT London (United Kingdom); Ruiz-Fuertes, J. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Geowissenschaften, Goethe-Universität, Altenhöferallee 1, 60438 Frankfurt am Main (Germany); Sans, J. A.; Manjón, F. J.; Mollar, M. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); and others

    2014-10-07

    The structural properties of Thallium (III) oxide (Tl₂O₃) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl₂O₃ has been determined and compared to related compounds. It has been found experimentally that Tl₂O₃ remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl₂O₃. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh₂O₂-II-type structure and at 24.2 GPa to the orthorhombic α-Gd₂S₃-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa.

  17. First principle electronic, structural, elastic, and optical properties of strontium titanate

    Directory of Open Access Journals (Sweden)

    Chinedu E. Ekuma

    2012-03-01

    Full Text Available We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO3 perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA potential and the linear combination of atomic orbitals (LCAO formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 Å, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 Å, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa.

  18. Structural stability, dynamical stability, thermoelectric properties, and elastic properties of GeTe at high pressure

    Science.gov (United States)

    Kagdada, Hardik L.; Jha, Prafulla K.; Śpiewak, Piotr; Kurzydłowski, Krzysztof J.

    2018-04-01

    The stability of GeTe in rhombohedral (R 3 m ), face centred cubic (F m 3 m ), and simple cubic (P m 3 m ) phases has been studied using density functional perturbation theory. The rhombohedral phase of GeTe is dynamically stable at 0 GPa, while F m 3 m and P m 3 m phases are stable at 3.1 and 33 GPa, respectively. The pressure-dependent phonon modes are observed in F m 3 m and P m 3 m phases at Γ and M points, respectively. The electronic and the thermoelectric properties have been investigated for the stable phases of GeTe. The electronic band gap for rhombohedral and F m 3 m phases of GeTe has been observed as 0.66 and 0.17 eV, respectively, while the P m 3 m phase shows metallic behavior. We have used the Boltzmann transport equation under a rigid band approximation and constant relaxation time approximation as implemented in boltztrap code for the calculation of thermoelectric properties of GeTe. The metallic behavior of P m 3 m phase gives a very low value of Seebeck coefficient compared to the other two phases as a function of temperature and the chemical potential μ. It is observed that the rhombohedral phase of GeTe exhibits higher thermoelectric performance. Due to the metallic nature of P m 3 m phase, negligible thermoelectric performance is observed compared to R 3 m and F m 3 m -GeTe. The calculated lattice thermal conductivities are low for F m 3 m -GeTe and high for R 3 m -GeTe. At the relatively higher temperature of 1350 K, the figure of merit ZT is found to be 0.7 for rhombohedral GeTe. The elastic constants satisfy the Born stability criteria for all three phases. The rhombohedral and F m 3 m phases exhibits brittleness and the P m 3 m phase shows ductile nature.

  19. 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.

  20. The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles

    International Nuclear Information System (INIS)

    Qi, Lei; Jin, Yuchun; Zhao, Yuhong; Yang, Xiaomin; Zhao, Hui; Han, Peide

    2015-01-01

    Highlights: • Structural, elastic, electronic properties and Debye temperature under pressure. • Higher hardness of Ni 3 Mo compound may be obtained when pressure increases. • Proper pressure can improve the ductility but excess pressure was just the opposite. • Ni 3 Mo compound has no structural phase transformation under pressure up to 30 GPa. • Debye temperatures increase with increasing pressure. - Abstract: With the help of first principles method based on density functional theory, the structural, elastic, electronic properties and Debye temperature of Ni 3 Mo binary compound under pressure are investigated. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that Ni 3 Mo compound is mechanically stable. Elastic properties such as bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio υ are calculated by the Voigt–Reuss–Hill method. The results of B/G under various pressures show that proper pressure can improve the ductility of Ni 3 Mo but excess pressure will make the ductility decrease. In addition, the density of states as a function of pressure is analyzed. The Debye temperature Θ D calculated from elastic constants increases along with the pressure

  1. Elastic properties of spherically anisotropic piezoelectric composites

    International Nuclear Information System (INIS)

    En-Bo, Wei; Guo-Qing, Gu; Ying-Ming, Poon

    2010-01-01

    Effective elastic properties of spherically anisotropic piezoelectric composites, whose spherically anisotropic piezoelectric inclusions are embedded in an infinite non-piezoelectric matrix, are theoretically investigated. Analytical solutions for the elastic displacements and the electric potentials under a uniform external strain are derived exactly. Taking into account of the coupling effects of elasticity, permittivity and piezoelectricity, the formula is derived for estimating the effective elastic properties based on the average field theory in the dilute limit. An elastic response mechanism is revealed, in which the effective elastic properties increase as inclusion piezoelectric properties increase and inclusion dielectric properties decrease. Moreover, a piezoelectric response mechanism, of which the effective piezoelectric response vanishes due to the symmetry of spherically anisotropic composite, is also disclosed. (condensed matter: structure, thermal and mechanical properties)

  2. Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B4C4

    Directory of Open Access Journals (Sweden)

    Baobing Zheng

    2015-03-01

    Full Text Available The compressibility, elastic anisotropy, and thermodynamic properties of the recently proposed tetragonal B4C4 (t-B4C4 are investigated under high temperature and high pressure by using of first-principles calculations method. The elastic constants, bulk modulus, shear modulus, Young’s modulus, Vickers hardness, Pugh’s modulus ratio, and Poisson’s ratio for t-B4C4 under various pressures are systematically explored, the obtained results indicate that t-B4C4 is a stiffer material. The elastic anisotropies of t-B4C4 are discussed in detail under pressure from 0 GPa to 100 GPa. The thermodynamic properties of t-B4C4, such as Debye temperature, heat capacity, and thermal expansion coefficient are investigated by the quasi-harmonic Debye model.

  3. Computational study of structural, elastic and electronic properties of lithium disilicate (Li(2)Si(2)O(5)) glass-ceramic.

    Science.gov (United States)

    Biskri, Zine Elabidine; Rached, Habib; Bouchear, Merzoug; Rached, Djamel

    2014-04-01

    The objective of this study is to investigate theoretically the structural, elastic and electronic properties of Lithium Disilicate (LD) crystal (Li2Si2O5), using the pseudo potential method based on Density Functional Theory (DFT) with the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). The calculated structural properties namely the equilibrium lattice parameters and cell volume are in good agreement with the available experimental results. However, for the LD crystal elastic moduli: Shear modulus G, Young's modulus E and Poisson's ratio ν we have found a discrepancy between our theoretical values and experimental ones reported in polycrystalline sample containing LD crystals. The calculated elastic properties show that LD is more rigid compared with other components. We also investigated the mechanical stability of Li2Si2O5 compound and we have noticed that this compound is stable against elastic deformations. On the basis of shear to bulk modulus ratio analysis, we inferred that Li2Si2O5 compound is brittle in nature. In order to complete the fundamental characteristics of this compound we have measured the elastic anisotropy. Our results for the energy band structure and Density of States (DOS) show that Li2Si2O5 compound has an insulator characteristic. Copyright © 2013 Elsevier Ltd. All rights reserved.

  4. Effect of van der Waals interactions on the structural and elastic properties of black phosphorus

    DEFF Research Database (Denmark)

    Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.

    2012-01-01

    constant is significantly larger than the C11 and C33 parameters, implying that black phosphorus is stiffer against strain along the a axis than along the b and c axes. From the calculated elastic constants, the mechanical properties, such as bulk modulus, shear modulus, Young's modulus, and Poisson...

  5. Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

    Science.gov (United States)

    ShunLi Shang; Louis G. Hector Jr.; Paul Saxe; Zi-Kui Liu; Robert J. Moon; Pablo D. Zavattieri

    2014-01-01

    Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500...

  6. First-principles study of structural stability and elastic property of pre-perovskite PbTiO3

    International Nuclear Information System (INIS)

    Liu Yong; Ni Li-Hong; Ren Zhao-Hui; Xu Gang; Li Xiang; Song Chen-Lu; Han Gao-Rong

    2012-01-01

    The structural stability and the elastic properties of a novel structure of lead titanate, which is named pre- perovskite PbTiO 3 (PP-PTO) and is constructed with TiO 6 octahedral columns arranged in a one-dimensional manner, are investigated by using first-principles calculations. PP-PTO is energetically unstable compared with conventional perovskite phases, however it is mechanically stable. The equilibrium transition pressures for changing from pre- perovskite to cubic and tetragonal phases are −0.5 GPa and −1.4 GPa, respectively, with first-order characteristics. Further, the differences in elastic properties between pre-perovskite and conventional perovskite phases are discussed for the covalent bonding network, which shows a highly anisotropic character in PP-PTO. This study provides a crucial insight into the structural stabilities of PP-PTO and conventional perovskite. (condensed matter: structural, mechanical, and thermal properties)

  7. First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

    Energy Technology Data Exchange (ETDEWEB)

    Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in [Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India); Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India); Sanyal, S. P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal-462026 (India)

    2016-05-06

    Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time. Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.

  8. Combined Determination of Elastic Properties and Structure of Coesite under Simulated Mantle Conditions

    Science.gov (United States)

    Mueller, H. J.; Schilling, F. R.; Lauterjung, J.; Lathe, C.

    2001-12-01

    The high pressure SiO2-polymorph coesite seems to be an important mineral in the subduction process including crustal material (Chopin, 1984; Schreyer, 1995). The quartz to coesite transition is thus of fundamental importance to understand the processes within a subducting crust. Furthermore, the nature of the quartz to coesite transition is discussed controversially, because high pressure XRD-studies suggest an intermediate phase during the transformation process (Zinn et al., 1997). For the combined determination of elastic properties and structure a cubic multi-anvil high pressure apparatus (MAX80) was used. For the maximum sample volume of 20 mm3 the pressure limit is about 7GPa. The pressure is measured by use of NaCl as an internal pressure marker with calibrated PVT-data. The maximum temperature of about 2,000K is generated by an internal graphite heater and controlled by a thermocouple. The synchrotron beam (100x100 microns) is guided by a collimator through the sample between the anvils. For energy-dispersive X-ray diffraction, a Ge-solid state detector analyses the diffracted white beam at a fixed angle. The compressional and shear wave velocities were determined simultaneously by ultrasonic interferometry inside MAX80. Two of the six anvils are equipped with overtone polished lithium niobate transducers at their rear side, outside the volume under pressure, for generation and detection of ultrasonic waves between 10 and 60 MHz. Different buffer - reflector combinations and transducer arrangements were used to optimize the critical interference between both sample echoes. Therefore MAX80 is equipped for asymmetrical and symmetrical interferometric set-ups, i.e. compressional and shear waves are generated from the same or from two anvils, opposite to each other. We used for our transient measurements 3 natural fine-grained quartzites from Turkey and Germany. As a first step the pressure was increased gradually up to 4GPa at ambient temperature. At each

  9. 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.

  10. Structural, electronic and elastic properties of RERu{sub 2} (RE=Pr and Nd) Laves phase intermetallic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Sanyal, Sankar P. [Department of Physics, Barkatullah university, Bhopal, 462026 (India)

    2016-05-06

    We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu{sub 2} (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu{sub 2} type) structure and found to be ductile in nature.

  11. Structural stability and elastic properties of L12 Co3(Ga,W) precipitate from first-principle calculations

    International Nuclear Information System (INIS)

    Yao Qiang; Zhu Yuhong; Wang Yan

    2011-01-01

    Ultrasoft pseudopotential within a generalized gradient approximation was employed to study the structural stability, electronic structure, and elastic properties of ternary Co 3 (Ga,W) precipitate. The Young's and shear moduli of the polycrystals containing the Co 3 (Ga,W) precipitate were calculated using the Voigt-Reuss-Hill averaging scheme. Results show that the stable ternary Co 3 (Ga,W) compound has the L1 2 structure, and is ductile in nature. The structural stability of the Co 3 (Ga,W) compound is discussed together with the calculated electronic structure.

  12. Structural, electronic and elastic properties of the cubic CaTiO{sub 3} under pressure: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Tariq, Saad, E-mail: saadigi@hotmail.com; Ahmed, Afaq; Tariq, Samar [Centre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000 (Pakistan); Saad, Saher [Centre for High Energy Physics, University of the Punjab, Lahore (Pakistan)

    2015-07-15

    Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO{sub 3} have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.

  13. Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study

    Directory of Open Access Journals (Sweden)

    Saad Tariq

    2015-07-01

    Full Text Available Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO3 have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.

  14. First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

    Science.gov (United States)

    Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

    2018-06-01

    The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

  15. 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.

  16. Structural, electronic and elastic properties of REIr{sub 2} (RE=La and Ce) Laves phase compounds

    Energy Technology Data Exchange (ETDEWEB)

    Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Fatima, Bushra; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-23

    REIr{sub 2} (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a{sub 0}), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of state at Fermi level N(E{sub F}) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.

  17. First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure

    Directory of Open Access Journals (Sweden)

    W. Leini

    2018-03-01

    Full Text Available We have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range from 0 to 80 GPa due to the absence of imaginary frequencies. The pressure dependences of the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus Y, B/G and Poisson's ratio ν have been analysed. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 80 GPa. The results of the elastic properties studies show that Al_3Ta compound possesses a higher hardness, improved ductility and plasticity under higher pressures. Further, we systematically investigate the thermodynamic properties, such as the Debye temperature Θ, heat capacity C_p, and thermal expansion coefficient α, and provide the relationships between thermal parameters and pressure.

  18. 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

  19. Electronic, elastic, thermodynamic properties and structure disorder of {gamma}-AlON solid solution from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yuezhong, E-mail: wyzphysics@163.com [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Tianjin Jinhang Institute of Technical Physics, Tianjin 300192 (China); Lu, Tiecheng, E-mail: lutiecheng@scu.edu.cn [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); International Center for Material Physics, Chinese Academy of Sciences, Shenyang 110015 (China); Zhang, Rongshi [Tianjin Jinhang Institute of Technical Physics, Tianjin 300192 (China); Jiang, Shengli; Qi, Jianqi; Wang, Ying [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Chen, Qingyun [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); National Defense Key Discipline Laboratory of Nuclear Waste and Environmental Safety, Southwest University of Science and Technology, Mianyang 621010 (China); Miao, Naihua [Physique Theorique des Materiaux, Universite de Liege, Sart Tilman B-4000 (Belgium); He, Duanwei [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610064 (China)

    2013-01-25

    Highlights: Black-Right-Pointing-Pointer We reassess the chemical bonding character of {gamma}-AlON which shows strong ionicity. Black-Right-Pointing-Pointer {gamma}-AlON single-crystals exhibit highly elastic anisotropy. Black-Right-Pointing-Pointer The thermodynamic properties are investigated in a wider temperature/pressure range. Black-Right-Pointing-Pointer {gamma}-AlON is an O/N partially disordered structure. - Abstract: Spinel aluminium oxynitride ({gamma}-AlON), as a kind of transparent ceramic material expectable, is studied using the ab initio density functional method, in terms of electronic, elastic, thermodynamic properties and structure disorder. The results show that {gamma}-AlON exhibits strong ionicity, as quantitatively expressed by (Al{sub O}{sup 2.43+}){sub 15}(Al{sub T}{sup 2.41+}){sub 8}(O{sup 1.64-}){sub 27}(N{sup 2.27-}){sub 5} from our reassessment of the ionic character. We summarize and speculate that the considered oxynitride single-crystals exhibit highly elastic anisotropy. The interpretation of the thermodynamic properties of {gamma}-AlON according to quasi-harmonic Debye model confirm the available experiments and are extended to a wider temperature/pressure range. This material holds high elastic strength under extreme environments, where dB/dT absolute value is less than 0.03 GPa/K, independent of the pressure. Finally, we study the O/N structure disorder character of {gamma}-AlON solid solution by investigating nine possible crystal structures. It is found that {gamma}-AlON should be partially disordered, and in fact, the O/N ordering has a significant effect on the properties.

  20. Electronic, elastic, thermodynamic properties and structure disorder of γ-AlON solid solution from ab initio calculations

    International Nuclear Information System (INIS)

    Wang, Yuezhong; Lu, Tiecheng; Zhang, Rongshi; Jiang, Shengli; Qi, Jianqi; Wang, Ying; Chen, Qingyun; Miao, Naihua; He, Duanwei

    2013-01-01

    Highlights: ► We reassess the chemical bonding character of γ-AlON which shows strong ionicity. ► γ-AlON single-crystals exhibit highly elastic anisotropy. ► The thermodynamic properties are investigated in a wider temperature/pressure range. ► γ-AlON is an O/N partially disordered structure. - Abstract: Spinel aluminium oxynitride (γ-AlON), as a kind of transparent ceramic material expectable, is studied using the ab initio density functional method, in terms of electronic, elastic, thermodynamic properties and structure disorder. The results show that γ-AlON exhibits strong ionicity, as quantitatively expressed by (Al O 2.43+ ) 15 (Al T 2.41+ ) 8 (O 1.64- ) 27 (N 2.27- ) 5 from our reassessment of the ionic character. We summarize and speculate that the considered oxynitride single-crystals exhibit highly elastic anisotropy. The interpretation of the thermodynamic properties of γ-AlON according to quasi-harmonic Debye model confirm the available experiments and are extended to a wider temperature/pressure range. This material holds high elastic strength under extreme environments, where dB/dT absolute value is less than 0.03 GPa/K, independent of the pressure. Finally, we study the O/N structure disorder character of γ-AlON solid solution by investigating nine possible crystal structures. It is found that γ-AlON should be partially disordered, and in fact, the O/N ordering has a significant effect on the properties.

  1. Structure, cell wall elasticity and polysaccharide properties of living yeast cells, as probed by AFM

    International Nuclear Information System (INIS)

    Alsteens, David; Dupres, Vincent; Evoy, Kevin Mc; Dufrene, Yves F; Wildling, Linda; Gruber, Hermann J

    2008-01-01

    Although the chemical composition of yeast cell walls is known, the organization, assembly, and interactions of the various macromolecules remain poorly understood. Here, we used in situ atomic force microscopy (AFM) in three different modes to probe the ultrastructure, cell wall elasticity and polymer properties of two brewing yeast strains, i.e. Saccharomyces carlsbergensis and S. cerevisiae. Topographic images of the two strains revealed smooth and homogeneous cell surfaces, and the presence of circular bud scars on dividing cells. Nanomechanical measurements demonstrated that the cell wall elasticity of S. carlsbergensis is homogeneous. By contrast, the bud scar of S. cerevisiae was found to be stiffer than the cell wall, presumably due to the accumulation of chitin. Notably, single molecule force spectroscopy with lectin-modified tips revealed major differences in polysaccharide properties of the two strains. Polysaccharides were clearly more extended on S. cerevisiae, suggesting that not only oligosaccharides, but also polypeptide chains of the mannoproteins were stretched. Consistent with earlier cell surface analyses, these findings may explain the very different aggregation properties of the two organisms. This study demonstrates the power of using multiple complementary AFM modalities for probing the organization and interactions of the various macromolecules of microbial cell walls

  2. Structural and elastic properties of Ni2+xMn1-xGa alloys

    International Nuclear Information System (INIS)

    Ghosh, Subhradip; Vitos, Levente; Sanyal, Biplab

    2011-01-01

    The structural parameters and the energetics of the Ni 2+x Mn 1-x Ga alloys have been investigated by the first-principles Exact Muffin Tin Orbital-Coherent Potential Approximation (EMTO-CPA) for 0.10 m . The qualitative behavior of δE with variation of x has been found to be in agreement with the experimentally observed variation of T m with x. The elastic constants for the entire range of x have also been calculated and the determination of a relationship between δE and the elastic shear modulus has been attempted. It is seen that δE varies linearly with elastic shear modulus C', qualitatively similar to the relation between T m and C'. The energetics calculated with the EMTO method agrees quite well with the all-electron full-potential results ensuring the accuracy of the method. These results show that the EMTO-CPA method is one of the most reliable and accurate first-principles methods, in the context of off-stoichiometric alloys which undergo martensitic phase transformations.

  3. Synthesis, electronic structure, elastic properties, and interfacial behavior of icosahedral boron-rich solids

    Energy Technology Data Exchange (ETDEWEB)

    Hunold, Oliver

    2017-08-01

    Boron-rich solids are commonly characterized by icosahedral clusters, where 12 B atoms form an icosahedron, giving rise to outstanding mechanical and transport properties. However, broader applications are limited due to the high synthesis temperature required to obtain the icosahedra-based crystalline structure. Utilizing high power pulsed magnetron sputtering (HPPMS), the deposition temperature may be lowered as compared to direct current magnetron sputtering by enhanced surface diffusion. Therefore, HPPMS was utilized to investigate the influence of the substrate temperature on the structural evolution of B-rich Al-Y-B thin films. The formation of the intended AlYB{sub 14} phase together with the (Y,Al)B{sub 6} impurity phase, containing 1.8 at.% less B than AlYB{sub 14}, was observed at a growth temperature of 800 C and hence 600 C below the bulk synthesis temperature. Based on density functional theory (DFT) calculations it is inferred that minute compositional variations may lead to formation of competing phases, such as (Y,Al)B{sub 6}. Furthermore, 800 C still limits the usage significantly. Therefore, quantum mechanical material design was applied to identify phases with even higher phase stabilities compared to AlYB{sub 14}. Phase stability of T{sub 0.75}Y{sub 0.75}B{sub 14} (T= Sc, Ti, V, Y, Zr, Nb, Si) critically depends on the exact magnitude of charge transferred by T and Y to the B icosahedra. The highest phase stabilities have been identified for Sc{sub 0.75}Y{sub 0.75}B{sub 14}, Ti{sub 0.75}Y{sub 0.75}B{sub 14}, and Zr{sub 0.75}Y{sub 0.75}B{sub 14}. ln combination with Young's modulus values up to 517 GPa these phases are very interesting from a wear-resistance point of view. Still high synthesis temperatures limit the use of such systems onto technologically relevant substrate materials. However, amorphous B-rich solids, which can be synthesized without additional heating, exhibit attractive mechanical and electrical properties. Within these

  4. Investigations of structural, elastic, electronic and thermodynamic properties of lutetium filled skutterudite LuFe4P12 under pressure effect: FP-LMTO method

    Directory of Open Access Journals (Sweden)

    Boudia Keltouma

    2015-12-01

    Full Text Available Structural, elastic, electronic and thermodynamic properties of ternary cubic filled skutterudite compound were calculated. We have computed the elastic modulus and its pressure dependence. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which phononic effects are considered, the effect of pressure P (0 to 50 GPa and temperature T (0 to 3000 °C on the lattice constant, elastic parameters, bulk modulus B, heat capacity, thermal expansion coefficient α, internal energy U, entropy S, Debye temperature θD, Helmholtz free energy A, and Gibbs free energy G are investigated.

  5. Seismic transmission tomography: determination of the elastic properties of building structures (some examples

    Directory of Open Access Journals (Sweden)

    E. Cardarelli

    2000-06-01

    Full Text Available This paper is a general review on seismic transmission tomography considering data acquisition and processing. Some questions on linear and non linear inversions are tackled, and advice given on the choice of the best damping factor. Taking into account prediction matrices we show that it is possible to point out the best distribution of sensors and shot points in terms of resolution and stability of system. Then two examples in which seismic tomography was used are described concerning the determination of elastic characteristics of building structures.

  6. Structural, electronic, elastic and thermal properties of Li{sub 2}AgSb. First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ji-Hong [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Longdong Univ., Qingyang (China). College of Physics and Electronic Engineering; Zhu, Xu-Hui [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education; Ji, Guang-Fu [Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory of Shock Wave and Detonation Physics

    2015-07-01

    Based on the first-principles density functional theory calculations combined with the quasi-harmonic Debye model, the pressure dependencies of the structural, elastic, electronic and thermal properties of Li{sub 2}AgSb were systematically investigated. The calculated lattice parameters and unit cell volume of Li{sub 2}AgSb at the ground state were in good agreement with the available experimental data. The obtained elastic constants, the bulk modulus and the shear modulus revealed that Li{sub 2}AgSb is mechanically stable and behaves in a ductile manner under the applied pressure. The elasticity-relevant properties, the Young's modulus and the Poisson's ratio showed that pressure can enhance the stiffness of Li{sub 2}AgSb and that Li{sub 2}AgSb is mechanically stable up to 20 GPa. The characteristics of the band structure and the partial density of states of Li{sub 2}AgSb were analysed, showing that Li{sub 2}AgSb is a semiconductor with a direct band gap of 217 meV at 0 GPa and that the increasing pressure can make the band structure of Li{sub 2}AgSb become an indirect one. Studies have shown that, unlike temperature, pressure has little effect on the heat capacity and the thermal expansion coefficient of Li{sub 2}AgSb.

  7. Structural, elastic, electronic and dynamical properties of OsB and ReB: Density functional calculations

    Science.gov (United States)

    Li, Yanling; Zeng, Zhi; Lin, Haiqing

    2010-06-01

    The structural, elastic, electronic and dynamical properties of ReB and OsB are investigated by first-principles calculations based on density functional theory. It turns out that ReB and OsB are metallic ultra-incompressible solids with small elastic anisotropy and high hardness. The change of c/ a ratio in OsB indicates that there is a structural phase transition at about 31 GPa. Phonon spectra calculations show that both OsB and ReB are stable dynamically and there are abnormal phonon dispersions along special directions in Brillouin zone. OsB and ReB do not show superconductivity due to very weak electron-phonon interactions in them.

  8. 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.

  9. Thermostructural characterization and structural elastic property optimization of novel high luminosity LHC collimation materials at CERN

    Science.gov (United States)

    Borg, M.; Bertarelli, A.; Carra, F.; Gradassi, P.; Guardia-Valenzuela, J.; Guinchard, M.; Izquierdo, G. Arnau; Mollicone, P.; Sacristan-de-Frutos, O.; Sammut, N.

    2018-03-01

    The CERN Large Hadron Collider is currently being upgraded to operate at a stored beam energy of 680 MJ through the High Luminosity upgrade. The LHC performance is dependent on the functionality of beam collimation systems, essential for safe beam cleaning and machine protection. A dedicated beam experiment at the CERN High Radiation to Materials facility is created under the HRMT-23 experimental campaign. This experiment investigates the behavior of three collimation jaws having novel composite absorbers made of copper diamond, molybdenum carbide graphite, and carbon fiber carbon, experiencing accidental scenarios involving the direct beam impact on the material. Material characterization is imperative for the design, execution, and analysis of such experiments. This paper presents new data and analysis of the thermostructural characteristics of some of the absorber materials commissioned within CERN facilities. In turn, characterized elastic properties are optimized through the development and implementation of a mixed numerical-experimental optimization technique.

  10. Thermostructural characterization and structural elastic property optimization of novel high luminosity LHC collimation materials at CERN

    Directory of Open Access Journals (Sweden)

    M. Borg

    2018-03-01

    Full Text Available The CERN Large Hadron Collider is currently being upgraded to operate at a stored beam energy of 680 MJ through the High Luminosity upgrade. The LHC performance is dependent on the functionality of beam collimation systems, essential for safe beam cleaning and machine protection. A dedicated beam experiment at the CERN High Radiation to Materials facility is created under the HRMT-23 experimental campaign. This experiment investigates the behavior of three collimation jaws having novel composite absorbers made of copper diamond, molybdenum carbide graphite, and carbon fiber carbon, experiencing accidental scenarios involving the direct beam impact on the material. Material characterization is imperative for the design, execution, and analysis of such experiments. This paper presents new data and analysis of the thermostructural characteristics of some of the absorber materials commissioned within CERN facilities. In turn, characterized elastic properties are optimized through the development and implementation of a mixed numerical-experimental optimization technique.

  11. Structural, electronic, magnetic, elastic, and thermal properties of Co-based equiatomic quaternary Heusler alloys

    Science.gov (United States)

    Paudel, Ramesh; Zhu, Jingchuan

    2018-05-01

    In this research work, we have predicted the physical properties of CoFeZrGe and CoFeZrSb for the first time by utilizing first principle calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized-gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). The investigated equilibrium lattice parameters of CoFeCrSi are in agreement with available theoretical data and for CoFeZrZ(Z = Ge,Sb) are 6.0013 and 6.2546 Å respectively. The calculated magnetic moments are 1.01μB /fu , 2μB /fu and 1μB /fu for CoFeZrZ(Z = Ge, Sb and Si) respectively, and agree with the Slater-Pauling rule, Mt =Zt - 24 . The CoFeZrGe, CoFeZrSb and CoFeZrSi composites showed half-metallic behaviour with 100 % spin polarization at equilibrium lattice parameters with band gap of 0.43, 0.70 and 0.59 eV for GGA and an improved band gap of 0.86, 1.01 and 1.08 for GGA + U respectively. Elastic properties are also discussed in this paper and it is found that all the materials are mechanically stable and ductile in nature. The CoFeZrSi alloy is found to be stiffer than CoFeZrZ(Z = Ge and Sb) alloys. The Debye temperatures are predicted by using calculated elastic constants. Moreover, the volume heat capacities (Cv) are investigated by utilizing the quasi-harmonic Debye model.

  12. Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4

    Science.gov (United States)

    Shen, Kesheng; Lu, Hai; Zhang, Xianzhou; Jiao, Zhaoyong

    2018-06-01

    The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I 4 bar structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I 4 bar structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger.

  13. Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part I: Micro-structural characterization and geometric modeling

    KAUST Repository

    Han, Fei; Azdoud, Yan; Lubineau, Gilles

    2014-01-01

    A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned

  14. First-principles prediction of structural, elastic, electronic and thermodynamic properties of the cubic SrUO{sub 3}-Perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Sahli, B. [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Bouafia, H., E-mail: hamza.tssm@gmail.com [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Abidri, B.; Abdellaoui, A. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Hiadsi, S.; Akriche, A. [Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, département de Génie Physique, BP1505 El m’naouar, Oran (Algeria); Benkhettou, N.; Rached, D. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria)

    2015-06-25

    Highlights: • The ground state properties of SrUO{sub 3}-Perovskite were investigated. • Elastic constants and their related parameters were calculated. • Electronic properties are treated using GGA-PBEsol + U approach. - Abstract: In this paper, we investigate bulk properties of the cubic SrUO{sub 3}-Perovskite in their nonmagnetic (NM), antiferromagnetic (AFM) and ferromagnetic (FM) states using all-electron self consistent Full Potential Augmented Plane Waves plus local orbital (FP-(L)APW + lo) method within PBEsol Generalized Gradiant density approximations. Our calculation allowed us to predict that the more stable magnetic state of the cubic SrUO{sub 3}-Perovskite is that of the ferromagnetic (FM). This work is the first prediction of elastic constants and their related parameters (Young modulus, shear modulus, Poisson ratio, Zener anisotropy and the Debye temperature) for this cubic compound using Mehl method. We have employed the GGA(PBEsol) and GGA(PBEsol) + U to investigate the electronic band structure, density of states and electronic charge density of SrUO{sub 3}-Perovskite. The electronic band structure calculations revealed that SrUO{sub 3} exhibits metallic behavior. On the other hand the charge density plots for [1 1 0] direction indicates a strong ionic character along the Sr–O bond while the U–O bond has strong covalent character. Finally, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model to complete the fundamental characterization of cubic SrUO{sub 3}-Perovskite.

  15. Density functional study of electronic structure, elastic and optical properties of MNH2 (M=Li, Na, K, Rb)

    International Nuclear Information System (INIS)

    Babu, K Ramesh; Vaitheeswaran, G

    2014-01-01

    We report a systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH 2 , NaNH 2 , KNH 2 , and RbNH 2 . The ground state structural properties are calculated by using standard density functional theory, and also dispersion corrected density functional theory. We find that van der Waals interactions are dominant in LiNH 2 whereas they are relatively weak in other alkali metal amides. The calculated elastic constants show that all the compounds are mechanically stable and LiNH 2 is found to be a stiffer material among the alkali metal amides. The melting temperatures are calculated and follow the order RbNH 2 2 2 2 . The electronic band structure is calculated by using the Tran–Blaha modified Becke–Johnson potential and found that all the compounds are insulators, with a considerable band gap. The [NH 2 ] − derived states completely dominate in the entire valence band region while the metal atom states occupy the conduction band. The calculated band structure is used to analyze the different interband optical transitions occurring between valence and conduction bands. Our calculations show that these materials have considerable optical anisotropy. (paper)

  16. In Situ elastic property sensors

    International Nuclear Information System (INIS)

    Olness, D.; Hirschfeld, T.; Kishiyama, K.; Steinhaus, R.

    1987-01-01

    Elasticity is an important property of many materials. Loss of elasticity can have serious consequences, such as when a gasket deteriorates and permits leakage of an expensive or hazardous material, or when a damping system begins to go awry. Loss of elasticity can also provide information related to an ancillary activity such as degradation of electrical insulation, loss of plasticizer in a plastic, or changes in permeability of a thin film. In fact, the mechanical properties of most organic compounds are altered when the compound degrades. Thus, a sensor for the mechanical properties can be used to monitor associated characteristics as well. A piezoelectric material in contact with an elastomer forms an oscillating system that can provide real-time elasticity monitoring. This combination constitutes a forced harmonic oscillator with damping provided by the elastomer. A ceramic oscillator with a total volume of a few mm 3 was used as an elasticity sensor. It was placed in intimate contact with an elastomer and then monitored remotely with a simple oscillator circuit and standard frequency counting electronics. Resonant frequency shifts and changes in Q value were observed corresponding to changes in ambient temperature and/or changes in pressure applied to the sample. Elastomer samples pretreated with ozone (to simulate aging) showed changes in Q value and frequency response, even though there were no visible changes in the elastic samples

  17. 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.

  18. First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO{sub 3} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Qi-Jun, E-mail: qijunliu@home.swjtu.edu.cn [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031 (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031 (China); Qin, Han; Jiao, Zhen; Liu, Fu-Sheng [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031 (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031 (China); Liu, Zheng-Tang [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072 (China)

    2016-09-01

    First-principles calculations of the structural, elastic, mechanical and electronic properties of ilmenite-type ZnSnO{sub 3} under pressure have been investigated in the present paper. Our calculated lattice constants at zero pressure are in agreement with the published theoretical and experimental data. The elastic constants at zero and high pressure have been obtained, which are used to discuss the mechanical stability of ilmenite-type ZnSnO{sub 3}. The mechanical properties such as bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio under pressure have been studied. Electronic properties show that ilmenite-type ZnSnO{sub 3} is shown to be a direct bandgap of 1.063 (GGA-PW91)/3.977 (PBE0) eV. The bandgap increases with the increasing pressure. Moreover, the partial density of states has been analyzed to explain the increased bandgap. - Highlights: • Physical properties of ilmenite-type ZnSnO{sub 3} under pressure have been investigated. • Ilmenite-type ZnSnO{sub 3} behaves in a ductile manner. • Ilmenite-type ZnSnO{sub 3} is a direct bandgap compound with 3.977 eV. • Bandgap of Ilmenite-type ZnSnO{sub 3} increases with the increasing pressure.

  19. The effect of boron concentration on the structure and elastic properties of Ru-Ir alloys: first-principles calculations

    Science.gov (United States)

    Li, Xiaolong; Zhou, Zhaobo; Hu, Riming; Zhou, Xiaolong; Yu, Jie; Liu, Manmen

    2018-04-01

    The Phase stability, electronic structure, elastic properties and hardness of Ru-Ir alloys with different B concentration were investigated by first principles calculations. The calculated formation enthaplies and cohesive energies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristic and Ru-Ir-B alloys were composed of the Ru-B and Ir-B covalent bond. The elastic properties were calculated, which included bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and hardness. The calculated results reveal that the plastic of Ru-Ir-B alloys increase with the increase of the content of B atoms, but the hardness of Ru-Ir-B alloys have no substantial progress with the increase of the content of B atoms. However, it is interesting that the hardness of the Ru-Ir-B compound was improved obviously as the B content was higher than 18 atoms because of a phase structure transition.

  20. Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

    Science.gov (United States)

    Erum, Nazia; Azhar Iqbal, Muhammad

    2017-12-01

    The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.

  1. FP-LAPW study of structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic

    Energy Technology Data Exchange (ETDEWEB)

    Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India); Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in [Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India); Sanyal, S. P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal-462026 (India)

    2016-05-06

    The structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic compound in B{sub 2}-type (CsCl) structure have been investigated using first-principles calculations. The exchange-correlation term was treated within generalized gradient approximation. Ground state properties i.e. lattice constants (a{sub 0}), bulk modulus (B) and first-order pressure derivative of bulk modulus (B’) are presented. The density of states are derived which show the metallic character of present compound. Our results for C{sub 11}, C{sub 12} and C{sub 44} agree well with previous theoretical data. Using Pugh’s criteria (B/G{sub H} < 1.75), brittle character of AlFe is satisfied. In addition shear modulus (G{sub H}), Young’s modulus (E), sound wave velocities and Debye temperature (θ{sub D}) have also been estimated.

  2. Influence of bismuth on structural, elastic and spectroscopic properties of Nd{sup 3+} doped Zinc–Boro-Bismuthate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Gaurav; Sontakke, Atul D.; Karmakar, P.; Biswas, K.; Balaji, S.; Saha, R.; Sen, R.; Annapurna, K., E-mail: annapurnak@cgcri.res.in

    2014-05-01

    The present investigation reports, influence of bismuth addition on structural, elastic and spectral properties of [(99.5−x) {4ZnO−3B_2O_3}−0.5Nd{sub 2}O{sub 3}−x Bi{sub 2}O{sub 3} where x=0, 5, 10, 20, 30, 40, 50 and 60] glasses. The measured FTIR reflectance spectra facilitated a thorough insight of methodical modifications that are arising in the glass structure from borate (build by BO{sub 3} and BO{sub 4} units) to bismuthate (BiO{sub 3} and BiO{sub 6} units) network due to the increase of bismuth content ensuing with a steady decrease in host phonon energy (ν{sub ph}). The elastic properties estimated from measured longitudinal and shear ultrasonic velocities (U{sub L} and U{sub s}) demonstrated the reduction in network rigidity of glasses on Bi{sub 2}O{sub 3} inclusion. The three phenomenological Judd–Ofelt intensity parameters (Ω{sub 2,4,6}) were obtained from recorded absorption spectra of Nd{sup 3+} ions in these glasses and have been used to predict radiative properties as a function of variation in bismuth content. The reduced host phonon energy and high optical basicity effect due to Bi{sub 2}O{sub 3} incorporation remarkably improved the Nd{sup 3+} luminescence properties such as emission intensity, quantum yield and emission cross-section. The quantum yield showed a strong increase from mere 16% in Zinc–Borate glass to almost 73% in 60 mol% Bi{sub 2}O{sub 3} containing glass. Similarly, the emission cross-section for Nd{sup 3+4}F{sub 3/2}→{sup 4}I{sub 11/2} laser transition raised from 2.43×10{sup −20} cm{sup 2} to 3.95×10{sup −20} cm{sup 2} in studied concentration suggesting a strong improvement in Nd{sup 3+} laser spectroscopic properties in Zinc–Boro-Bismuthate glass. These materials may be promising for compact solid state infrared lasers. - Highlights: • Continuous structural changes associated with reduction in host phonon energy by Bi{sub 2}O{sub 3} inclusion. • Ultrasonic velocity study revealed reduced Debye

  3. Ab initio localized basis set study of structural parameters and elastic properties of HfO2 polymorphs

    International Nuclear Information System (INIS)

    Caravaca, M A; Casali, R A

    2005-01-01

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2 1 /c, Pbca, Pnma, Fm3m, P4 2 nmc and Pa3 phases of HfO 2 . Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2 1 /c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2 1 /c → Pbca and Pbca → Pnma, respectively, in accordance with different high pressure experimental values

  4. Ab initio localized basis set study of structural parameters and elastic properties of HfO{sub 2} polymorphs

    Energy Technology Data Exchange (ETDEWEB)

    Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)

    2005-09-21

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.

  5. Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

    Science.gov (United States)

    Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.

    2018-04-01

    We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.

  6. 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.

  7. A first principles study of the electronic structure, elastic and thermal properties of UB{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Jossou, Ericmoore, E-mail: ericmoore.jossou@usask.ca [Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9, Saskatchewan (Canada); Malakkal, Linu [Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9, Saskatchewan (Canada); Szpunar, Barbara; Oladimeji, Dotun [Department of Physics and Engineering Physics, College of Art and Science, University of Saskatchewan, 116 Science Place, Saskatoon, S7N 5E2, Saskatchewan (Canada); Szpunar, Jerzy A. [Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9, Saskatchewan (Canada)

    2017-07-15

    Uranium diboride (UB{sub 2}) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB{sub 2} towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB{sub 2}, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB{sub 2} structure respectively. The electronic structure of UB{sub 2} was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (k{sub L}) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (k{sub el}) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along ‘a’ and ‘c’ axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB{sub 2}. - Highlights: •Prediction of electronic structure and thermophysical properties of UB

  8. Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

    Czech Academy of Sciences Publication Activity Database

    Hemzalová, P.; Friák, Martin; Šob, Mojmír; Ma, D.; Udyansky, A.; Raabe, D.; Neugebauer, J.

    2013-01-01

    Roč. 88, č. 17 (2013), Art. no. 174103 ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP108/12/0311; GA ČR GD106/09/H035; GA AV ČR IAA100100920 Institutional support: RVO:68081723 Keywords : nitrides * ab initio * thermodynamics * elasticity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013

  9. 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.

  10. 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.

  11. Elastic properties of some transition metal arsenides

    Science.gov (United States)

    Nayak, Vikas; Verma, U. P.; Bisht, P. S.

    2018-05-01

    The elastic properties of transition metal arsenides (TMAs) have been studied by employing Wien2K package based on density functional theory in the zinc blende (ZB) and rock salt (RS) phase treating valance electron scalar relativistically. Further, we have also treated them non-relativistically to find out the relativistic effect. We have calculated the elastic properties by computing the volume conservative stress tensor for small strains, using the method developed by Charpin. The obtained results are discussed in paper. From the obtained results, it is clear that the values of C11 > C12 and C44 for all the compounds. The values of shear moduli of these compounds are also calculated. The internal parameter for these compounds shows that ZB structures of these compounds have high resistance against bond order. We find that the estimated elastic constants are in good agreement with the available data.

  12. 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)

  13. Insight into the structural, electronic, elastic and optical properties of the alkali hydride compounds, XH (X = Rb and Cs)

    Science.gov (United States)

    Jaradat, Raed; Abu-Jafar, Mohammed; Abdelraziq, Issam; Mousa, Ahmad; Ouahrani, Tarik; Khenata, Rabah

    2018-04-01

    The equilibrium structural parameters, electronic and optical properties of the alkali hydrides RbH and CsH compounds in rock-salt (RS) and cesium chloride (CsCl) structures have been studied using the full-potential linearized augmented plane-wave (FP-LAPW) method. Wu and Cohen generalized gradient approximation (WC-GGA) was used for the exchange-correlation potential to compute the equilibrium structural parameters, such as the lattice constant (a0), the bulk modulus (B) and bulk modulus first order pressure derivative (B'). In addition to the WC-GGA, the modified Becke Johnson (mBJ) scheme has been also used to overcome the underestimation of the band gap energies. RbH and CsH compounds are found to be semiconductors (wide energy-band gap) using the WC-GGA method, while they are insulators using the mBJ-GGA method. Elastic constants, mechanical and thermodynamic properties were obtained by using the IRelast package. RbH and CsH compounds at ambient pressure are mechanically stable in RS and CsCl structures; they satisfy the Born mechanical stability criteria. Elastic constants (Cij), bulk modulus (B), shear modulus (S) and Debye temperatures (θD) of RbH and CsH compounds decrease as the alkali radius increases. The RS structure of these compounds at ambient conditions is mechanically stronger than CsCl structure. RbH and CsH in RS and CsCl structures are suitable as dielectric compounds. The wide direct energy band gap for these compounds make them promising compounds for optoelectronic UV device applications. Both RbH and CsH have a wide absorption region, on the other hand RbH absorption is very huge compared to the CsH absorption, RbH is an excellent absorbent material, maximum absorption regions are located in the middle ultraviolet (MUV) region and far ultraviolet (FUV) region. The absorption coefficient α (w), imaginary part of the dielectric constant ɛ2(w) and the extinction coefficient k(w) vary in the same way. The present calculated results are in

  14. Experimental and Numerical Identification of a Monolithic Articulated Concentrated Strain Elastic Structure's (MACSES's) Properties

    National Research Council Canada - National Science Library

    Pollard, Eric L; Murphey, Thomas W; Sanford, Gregory E

    2007-01-01

    The objective of this research is to identify the effective continuum properties of a recently developed, deployable hierarchical truss architecture composed of carbon fiber reinforced plastic (CFRP...

  15. Identification of elastic properties of composite plate

    International Nuclear Information System (INIS)

    Kovalovs, A; Rucevskis, S

    2011-01-01

    Composite laminates are used extensively in the aerospace industry, especially for the fabrication of high-performance structures. The determination of stiffness parameters for complex materials, such as fibre-reinforced composites, is much more complicated than for isotropic materials. A conventional way is testing the coupon specimens, which are manufactured by technology similar to that used for the real, large structures. When such a method is used, the question arises of whether the material properties obtained from the coupon tests are the same as those in the large structure. Therefore, the determination of actual material properties for composite laminates using non-destructive evaluation techniques has been widely investigated. A number of various non-destructive evaluation techniques have been proposed for determining the material properties of composite laminates. In the present study, attention is focused on the identification of the elastic properties of laminated plate using vibration test data. The problem associated with vibration testing is converting the measured modal frequencies to elastic constants. A standard method for solving this problem is the use of a numerical-experimental model and optimization techniques. The identification functional represents the gap between the numerical model response and the experimental one. This gap should be minimized, taking into account the side constraints on the design variables (elastic constants). The minimization problem is solved by using non-linear mathematical programming techniques and sensitivity analysis. The results obtained were verified by comparing the experimentally measured eigenfrequencies with the numerical ones obtained by FEM at the point of optima

  16. Crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides: First-principles calculations

    International Nuclear Information System (INIS)

    Wang, Y.; Chen, W.; Chen, X.; Liu, H.Y.; Ding, Z.H.; Ma, Y.M.; Wang, X.D.; Cao, Q.P.; Jiang, J.Z.

    2012-01-01

    Highlights: ► Changes from NaCl-, WC- to anti-NiAs-type structures are for 4d and 5d metal monoborides. ► Vickers hardnesses of monoborides are relatively low. ► B-vacancies cause the difference in lattice parameters for IrB and PtB. ► Nonstoichiometric IrB and PtB phases synthesized. - Abstract: The crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides have been studied by first principles calculations. It is found that NaCl-type ZrB, NbB, MoB, HfB, TaB and WB, WC-type TcB, RuB, ReB, OsB and IrB, and anti-NiAs-type RhB and PdB are thermodynamically stable at zero pressure. They all are metallic. The Vickers hardnesses of these monoborides are relatively low as compared with monocarbides and mononitrides. It is clarified that the presence of B-vacancies is the origin for the difference of lattice parameters between theoretical and experimental results for WC-type IrB and anti-NiAs-type PtB while IrB and PtB with stoichiometry from calculations are revealed to be mechanically unstable and dynamically unstable, respectively.

  17. Crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y.; Chen, W. [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Chen, X.; Liu, H.Y. [State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Ding, Z.H.; Ma, Y.M. [State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130012 (China); Wang, X.D.; Cao, Q.P. [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Jiang, J.Z., E-mail: jiangjz@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer Changes from NaCl-, WC- to anti-NiAs-type structures are for 4d and 5d metal monoborides. Black-Right-Pointing-Pointer Vickers hardnesses of monoborides are relatively low. Black-Right-Pointing-Pointer B-vacancies cause the difference in lattice parameters for IrB and PtB. Black-Right-Pointing-Pointer Nonstoichiometric IrB and PtB phases synthesized. - Abstract: The crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides have been studied by first principles calculations. It is found that NaCl-type ZrB, NbB, MoB, HfB, TaB and WB, WC-type TcB, RuB, ReB, OsB and IrB, and anti-NiAs-type RhB and PdB are thermodynamically stable at zero pressure. They all are metallic. The Vickers hardnesses of these monoborides are relatively low as compared with monocarbides and mononitrides. It is clarified that the presence of B-vacancies is the origin for the difference of lattice parameters between theoretical and experimental results for WC-type IrB and anti-NiAs-type PtB while IrB and PtB with stoichiometry from calculations are revealed to be mechanically unstable and dynamically unstable, respectively.

  18. Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

    International Nuclear Information System (INIS)

    Khenata, R.; Sahnoun, M.; Baltache, H.; Rerat, M.; Reshak, Ali H.; Al-Douri, Y.; Bouhafs, B.

    2005-01-01

    Theoretical studies of structural, elastic and electronic properties of spinel MgAl 2 O 4 and ZnAl 2 O 4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found

  19. Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations

    Science.gov (United States)

    Li, X. D.; Li, K.; Wei, C. H.; Han, W. D.; Zhou, N. G.

    2018-06-01

    The structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 are systematically investigated by using first-principles calculations method based on density functional theory (DFT). The calculated formation enthalpies and cohesive energies show that CaSi2 possesses the greatest structural stability and CaSi has the strongest alloying ability. The structural stability of the three phases is compared according to electronic structures. Further analysis on electronic structures indicates that the bonding of these phases exhibits the combinations of metallic, covalent, and ionic bonds. The elastic constants are calculated, and the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor of polycrystalline materials are deduced. Additionally, the thermodynamic properties were theoretically predicted and discussed.

  20. 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.

  1. 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.)

  2. Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds

    Science.gov (United States)

    Boulechfar, R.; Khenioui, Y.; Drablia, S.; Meradji, H.; Abu-Jafar, M.; Omran, S. Bin; Khenata, R.; Ghemid, S.

    2018-05-01

    Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are -1.23 eV/atom and -1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12-C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Grüneisen parameter (γ).

  3. First-principles study of structural, elastic and electronic properties of thorium dicarbide (ThC2) polymorphs

    International Nuclear Information System (INIS)

    Shein, I.R.; Ivanovskii, A.L.

    2009-01-01

    The comparative study of the structural, elastic, cohesive and electronic properties of three polymorphs (α-monoclinic, β-tetragonal and γ-cubic) of thorium dicarbide ThC 2 is performed within the density-functional theory. The optimized atomic coordinates, lattice parameters, theoretical density (ρ), bulk moduli (B), compressibility (β), as well as electronic densities of states, electronic heat capacity (γ) and molar Pauli paramagnetic susceptibility (χ) for all ThC 2 polymorphs are obtained and analyzed in comparison with available experimental data. The peculiarities of inter-atomic bonding for thorium dicarbide are discussed. Besides, we have evaluated the formation energies (E f ) of ThC 2 polymorphs for different possible preparation routes (namely for the reactions with the participation of simple substances (metallic Th and graphite) or thorium monocarbide ThC and graphite). The results show that the synthesis of the ThC 2 polymorphs from simple substances is more favorable - in comparison with the reactions with participation of Th monocarbide.

  4. 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.

  5. Elastic properties of nano structured AZrO3 (A=Ba, Sr) single perovskites

    International Nuclear Information System (INIS)

    Pazhani, R.; Thomas, J.K.; Moses Ezhil Raj, A.; Solomon, S.; Bena Jothy, V.; Mathai, K.C.

    2011-01-01

    Nanocrystals of barium zirconate and strontium zirconate AZrO 3 (A=Ba and Sr) were synthesized by a unique self-sustained single-step combustion of an aqueous solution, containing Ba, Sr and Zr ions by using citric acid as complexing agent and liquor ammonia as fuel, thus giving rise to phase pure AZrO 3 nanopowder. In this process, a single phase pure nanopowder of AZrO 3 has been obtained without the need of calcination steps. The formation and stability of the compound was confirmed through the tolerance factor on the basis of the ionic radii of all the atoms of the compound. Phase-purity of the as-prepared powders was examined using X-ray diffraction. As-prepared powder was single phase, crystalline, and composed of uniform particles with sizes 20-30 nm. The crystal structure of AZrO 3 are respective cubic (Pm3-bar m, a=4.1839A) and orthorhombic (Pnma, a=5.7937A, b=8.17648A and c=5.7694A). Annealed samples of SrZrO 3 has improved crystal structure with a=5.764A, b=8.2292A and c=5.7989A, comparable to the standards. Microstrain acting on all the planes of the material is positive which indicates presence of tensile stress on the material. The calculated compressive stress on the surface of' the nanopowder is of the order 0.213 GPa to -0.274 GPa for BaZrO 3 and 4.443 GPa to -0.220 GPa for SrZrO 3 along various planes of the particles. (author)

  6. Structural, elastic and electronic properties of C14-type Al{sub 2}M (M=Mg, Ca, Sr and Ba) Laves phases

    Energy Technology Data Exchange (ETDEWEB)

    Lishi, Ma; Yonghua, Duan, E-mail: duanyh@kmust.edu.cn; Runyue, Li

    2017-02-15

    The structural and mechanical properties, Debye temperatures and anisotropic sound velocities of the Laves phases Al{sub 2}M (M=Mg, Ca, Sr and Ba) with C14-type structure were investigated using the first-principles corresponding calculations. The corresponding calculated structural parameters and formation enthalpies are in good agreement with the available theoretical values, and Al{sub 2}Ca has the best phase stability. The mechanical properties, including elastic constants, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson ratio ν, were deduced within the Voigt-Reuss-Hill approximation. The brittleness and ductility were estimated by the values of Poisson ratio, B/G and Cauchy pressure. Moreover, the elastic anisotropy was investigated by calculating and discussing several anisotropy indexes. Finally, the electronic structures were used to illustrate the bonding characteristics of C14-Al{sub 2}M (M=Mg, Ca, Sr and Ba) phases.

  7. Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB{sub 2} compound by increased valence electron concentration

    Energy Technology Data Exchange (ETDEWEB)

    Surucu, Gokhan, E-mail: g_surucu@yahoo.com [Ahi Evran University, Department of Electric and Energy, 40100, Kirsehir (Turkey); Gazi University, Photonics Application and Research Center, 06500, Ankara (Turkey); Kaderoglu, Cagil [Ankara University, Department of Engineering Physics, 06100, Ankara (Turkey); Deligoz, Engin; Ozisik, Haci [Aksaray University, Department of Physics, 68100, Aksaray (Turkey)

    2017-03-01

    First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W{sub 1−x}Ru{sub x}B{sub 2}) for an increasing molar fraction of Ru atom from 0.1 to 0.9 by 0.1. Among the nine different compositions, W{sub 0.3}Ru{sub 0.7}B{sub 2} has been found as the most stable one due to the formation energy and band filling theory calculations. Moreover, the band structures and partial density of states (PDOS) have been computed for each x composition. After obtaining the elastic constants for all x compositions, the secondary results such as Bulk modulus, Young’s modulus, Poisson’s ratio, Shear modulus, and Vickers Hardness of polycrystalline aggregates have been derived and the relevant mechanical properties have been discussed. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young’s and Shear moduli. - Highlights: • Effects of Ru substitution in WB{sub 2} using increased valence electron concentration. • Structural, electronic, mechanic and elastic properties for increasing Ru content. • Considered alloys are incompressible, brittle, stiffer and high hard materials.

  8. Tl{sub 4}CdI{sub 6} – Wide band gap semiconductor: First principles modelling of the structural, electronic, optical and elastic properties

    Energy Technology Data Exchange (ETDEWEB)

    Piasecki, M., E-mail: m.piasecki@ajd.czest.pl [Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, 42-200 Czestochowa (Poland); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Kityk, I.V. [Faculty of Electrical Engineering, Czestochowa University of Technology, Armii Krajowej 17, 42-200 Czestochowa (Poland)

    2015-08-01

    A novel infrared optoelectronic material Tl{sub 4}CdI{sub 6} was studied using the density functional theory (DFT)-based techniques. Its structural, electronic, optical and elastic properties were all calculated in the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) with the Ceperley-Alder–Perdew-Zunger (CA–PZ) functionals. The studied material is a direct band gap semiconductor with the calculated band gaps of 2.043 eV (GGA) and 1.627 eV (LDA). The wavelength dependence of the refractive index was fitted to the Sellmeier equation in the spectral range from 400 to 2000 nm. Good agreement between the GGA-calculated values of refractive index and experimental data was achieved. To the best of our knowledge, this is the first consistent theoretical description of the title compound, which includes calculations and analysis of the structural, electronic, optical and elastic properties. - Graphical abstract: Display Omitted - Highlights: • Infrared optoelectronic material Tl{sub 4}CdI{sub 6} was studied using ab initio methods. • Structural, electronic, optical and elastic properties were calculated. • Independent components of the elastic constants tensor were calculated. • Good agreement with available experimental results was achieved.

  9. Tl4CdI6 – Wide band gap semiconductor: First principles modelling of the structural, electronic, optical and elastic properties

    International Nuclear Information System (INIS)

    Piasecki, M.; Brik, M.G.; Kityk, I.V.

    2015-01-01

    A novel infrared optoelectronic material Tl 4 CdI 6 was studied using the density functional theory (DFT)-based techniques. Its structural, electronic, optical and elastic properties were all calculated in the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) with the Ceperley-Alder–Perdew-Zunger (CA–PZ) functionals. The studied material is a direct band gap semiconductor with the calculated band gaps of 2.043 eV (GGA) and 1.627 eV (LDA). The wavelength dependence of the refractive index was fitted to the Sellmeier equation in the spectral range from 400 to 2000 nm. Good agreement between the GGA-calculated values of refractive index and experimental data was achieved. To the best of our knowledge, this is the first consistent theoretical description of the title compound, which includes calculations and analysis of the structural, electronic, optical and elastic properties. - Graphical abstract: Display Omitted - Highlights: • Infrared optoelectronic material Tl 4 CdI 6 was studied using ab initio methods. • Structural, electronic, optical and elastic properties were calculated. • Independent components of the elastic constants tensor were calculated. • Good agreement with available experimental results was achieved

  10. Structural, elastic, electronic, bonding, and optical properties of BeAZ2 (A = Si, Ge, Sn; Z = P, As) chalcopyrites

    International Nuclear Information System (INIS)

    Fahad, Shah; Murtaza, G.; Ouahrani, T.; Khenata, R.; Yousaf, Masood; Omran, S.Bin; Mohammad, Saleh

    2015-01-01

    A first principles density functional theory (DFT) technique is used to study the structural, chemical bonding, electronic and optical properties of BeAZ 2 (A = Si, Ge, Sn; Z = P, As) chalcopyrite materials. The calculated parameters are in good agreement with the available experimental results. The lattice constants and the equilibrium volume increased as we moved from Si to Ge to Sn, whereas the c/a and internal parameters u decreased by shifting the cation from P to As. These compounds are elastically stable. An investigation of the band gap using the WC-GGA, EV-GGA, PBE-GGA and mBJ-metaGGA potentials suggested that BeSiP 2 and BeSiAs 2 are direct band gap compounds, whereas BeGeP 2, BeGeAs 2, BeSnP 2, BeSnAs 2 are indirect band gap compounds. The energy band gaps decreased by changing B from Si to Sn and increased by changing the anion C from P to As. The bonding among the cations and anions is primarily ionic. In the optical properties, the real and imaginary parts of the dielectric functions, reflectivity and optical conductivity have been studied over a wide energy range. - Highlights: • The compounds are studied by FP-LAPW method within mBJ approximation. • All of the studied materials show isotropic behaviour. • All the compounds show direct band gap nature. • Bonding nature is mostly covalent among the studied compounds. • High absorption peaks and reflectivity ensures there utility in optoelectronic devices

  11. Pressure-induced structural phase transition and elastic properties in rare earth CeBi and LaBi

    International Nuclear Information System (INIS)

    Mankad, Venu; Gupta, Sanjay D.; Gupta, Sanjeev K.; Jha, Prafulla

    2011-01-01

    Pressure is one of the external parameters by which the interplay of the f-electrons with the normal conduction electrons may be varied. At ambient conditions the rare-earth compounds are characterized by a fixed f n configuration of atomic-like f-electrons, but the decreased lattice spacing resulting from the application of pressure eventually leads to the destabilization of the f-shell. The theoretical description of this electronic transition remains a challenge. The present study reports a comprehensive study on structural, electronic band structures, elastic and lattice dynamical properties of rare earth monopnictides CeBi and LaBi using first principles density functional calculations within the pseudopotential approximation. Both compounds possess NaCI (B1) structure at ambient pressure and transform either to CsCI or body centered tetragonal (BCT) structure. Our results concerning equilibrium lattice parameter and bulk modulus agree well with the available experimental and previous theoretical data. The volume change at the crystallographic transition is attributed to a decrease of the cerium valence or a lowering of the p-f hybridization due to the larger interatomic distances in both high pressure phases. The equation of state for rare earth bismuth compounds are calculated and compared with available experimental results. From the total energy and relative volume one can clearly see the relative stabilities of the high pressure phases of both compounds. As the primitive tetragonal phase of both compounds. As the primitive tetragonal phase can be viewed as a CsCl structure, one may think of a transition from B1 to B2. We have also calculated band structure for both phase and here we have presented for B1 case. The narrow bands originating above the Fermi level are mainly due to Ce 'f'-like states, and the major contribution to the density of states is mainly from Ce 'd'-like states. Furthermore, in high-pressure CsCI phase, there is an appreciable

  12. Elastic properties of Gum Metal

    International Nuclear Information System (INIS)

    Kuramoto, Shigeru; Furuta, Tadahiko; Hwang, Junghwan; Nishino, Kazuaki; Saito, Takashi

    2006-01-01

    In situ X-ray diffraction measurements under tensile loading and dynamic mechanical analysis were performed to investigate the mechanisms of elastic deformation in Gum Metal. Tensile stress-strain curves for Gum Metal indicate that cold working substantially decreases the elastic modulus while increasing the yield strength, thereby confirming nonlinearity in the elastic range. The gradient of each curve decreased continuously to about one-third its original value near the elastic limit. As a result of this decrease in elastic modulus and nonlinearity, elastic deformability reaches 2.5% after cold working. Superelasticity is attributed to stress-induced martensitic transformations, although the large elastic deformation in Gum Metal is not accompanied by a phase transformation

  13. 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

  14. 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}.

  15. CONCERNING THE ELASTIC ORTHOTROPIC MODEL APPLIED TO WOOD ELASTIC PROPERTIES

    OpenAIRE

    Tadeu Mascia,Nilson

    2003-01-01

    Among the construction materials, wood reveals an orthotropic pattern, because of unique characteristics in its internal structure with three axes of wood biological directions (longitudinal, tangential and radial). elastic symmetry: longitudinal, tangential and radial, reveals an orthotropic pattern. The effect of grain angle orientation onin the elastic modulus constitutes the fundamental cause forof wood anisotropy. It is responsible for the greatest changes in the values of the constituti...

  16. Rietveld structure refinement and elastic properties of MgAlxCrxFe2-2xO4 spinel ferrites

    Science.gov (United States)

    Thummer, K. P.; Tanna, Ashish R.; Joshi, Hiren H.

    2017-05-01

    MgAlxCrxFe2-2xO4 (x = 0.1, 03 & 0.6) ferrites are synthesized by solid state reaction method. The Rietveld refinement of X-ray diffraction (XRD) data confirms the cubic spinel structure with Fd3m space group. The Fourier Transform Infrared Transmission Spectroscopy (FTIR) is employed to study elastic properties of present systems at 300K. The force constants for tetrahedral (A) and octahedral (B) sites of the spinel lattice are determined by infrared spectral and X-ray diffraction analysis. The elastic constants like bulk modulus, rigidity modulus, Young's modulus, Poisson's ratio and Debye temperature are determined. The vibrational frequency of both the interstitial sites increases as Al-Cr content increases hence the force constant and elastic moduli for all the samples are found to increase for the present ferrite system.

  17. Elastic Properties and Stability of Physisorbed Graphene

    Directory of Open Access Journals (Sweden)

    Philippe Lambin

    2014-05-01

    Full Text Available Graphene is an ultimate membrane that mixes both flexibility and mechanical strength, together with many other remarkable properties. A good knowledge of the elastic properties of graphene is prerequisite to any practical application of it in nanoscopic devices. Although this two-dimensional material is only one atom thick, continuous-medium elasticity can be applied as long as the deformations vary slowly on the atomic scale and provided suitable parameters are used. The present paper aims to be a critical review on this topic that does not assume a specific pre-knowledge of graphene physics. The basis for the paper is the classical Kirchhoff-Love plate theory. It demands a few parameters that can be addressed from many points of view and fitted to independent experimental data. The parameters can also be estimated by electronic structure calculations. Although coming from diverse backgrounds, most of the available data provide a rather coherent picture that gives a good degree of confidence in the classical description of graphene elasticity. The theory can than be used to estimate, e.g., the buckling limit of graphene bound to a substrate. It can also predict the size above which a scrolled graphene sheet will never spontaneously unroll in free space.

  18. Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure

    Science.gov (United States)

    Ertürk, Esra; Gürel, Tanju

    2018-05-01

    We present an ab initio study of structural, elastic and vibrational properties of transition-metal disilicides NbSi2 and TaSi2. The calculations have been carried out within the density-functional theory and linear-response formalism using norm-conserving pseudopotentials and a plane-wave basis. The calculated lattice parameters, bulk moduli, and elastic constants agree well with previous theoretical and experimental results. The calculated phonon frequencies at the Brillouin zone center are in good agreement with the reported Raman spectra and provide reference values for the future infrared and neutron phonon measurements. Phonon dispersion relations, mode Grüneisen parameters, and total and partial phonon density of states are also discussed. Mode Grüneisen parameters of NbSi2 and TaSi2 at Brillouin zone center show similar trends and all values are found to be positive. From phonon dispersion relations and phonon density of states, we have found a gap around 200 cm-1 for TaSi2, where the frequencies below this gap mainly belong to Ta vibrations and frequencies above the gap is mainly related with Si vibrations. In the case of NbSi2, there is no such gap and both Nb and Si atoms contribute to the phonon density of states in an energy range of 150-270 cm-1.

  19. First principles study of structural, elastic, electronic and magnetic properties of Mn-doped AlY (Y=N, P, As) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Sajjad, M. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Alay-e-Abbas, S.M. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Department of Physics, Government College University, Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Zhang, H.X. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Beijing Key Laboratory of Work Safety Intelligent Monitoring (Beijing University of Posts and Telecommunications), Beijing 100876 (China); Noor, N.A. [Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Saeed, Y. [Department of Physics, Government College University, Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Shakir, Imran [Deanship of scientific research, College of Engineering, King Saud University, P. O. BOX 800, Riyadh 11421 (Saudi Arabia); Shaukat, A., E-mail: schaukat@gmail.com [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan)

    2015-09-15

    We investigate zinc-blende phase Al{sub 0.75}Mn{sub 0.25}Y (Y=N, P, As) compounds using full-potential linear-augmented-plane wave plus local-orbital method. For computing structural and elastic properties the Generalized Gradient Approximation (GGA) has been used; whereas the electronic and magnetic properties are examined at the optimized GGA lattice parameters by employing modified Becke and Johnson local density approximation. All these compounds are found to be stable in ferromagnetic ordering in the zinc-blende structure which is supported by the computed elastic constants. The nature of electronic band structure are calculated and the nature of band gaps in the doped system is analyzed. The results are examined to identify exchange mechanism which is the main source of introducing ferromagnetism in the compounds under investigation. Spin charge density contour plots in the (1 1 0) plane and the evaluation of s–p and p–d exchange constants (N{sub 0}α and N{sub 0}β) are evaluated for understanding bonding and exchange splitting process, respectively. - Highlights: • Spin-polarized DFT investigation Mn-doped AlN, AlP and AlAs is reported. • Structrual and elastic properites are computed for evaluating stability. • mBJLDA used for appropriate treatment of d states of Mn for electronic properties. • Half metallicity, ferromagnetic stability and exchange constants are evaluated.

  20. Structural, elastic, and electronic properties of new 211 MAX phase Nb{sub 2}GeC from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shein, I.R. [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation); Ivanovskii, A.L., E-mail: ivanovskii@ihim.uran.ru [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation)

    2013-02-01

    Very recently (2012, Phys. Rev Lett., 109, 035502) a new hexagonal (s.g. P63/mmc, Music-Sharp-Sign 194) ternary phase Nb{sub 2}GeC, which belongs to so-called 211-like MAX phases, was discovered. In order to get a systematic insight into the structural, elastic, and electronic properties of Nb{sub 2}GeC, we used two complementary DFT-based first-principles approaches (as implemented in the VASP and Wien2k packages) to calculate the optimized structural parameters, band structure, densities of state, Fermi surface, and a set of elastic parameters: elastic constants (C{sub ij}), bulk modulus (B), compressibility ({beta}), shear modulus (G), Young's modulus (Y), and elastic anisotropy indexes, which were discussed in comparison with available data. Besides, the inter-atomic bonding picture for Nb{sub 2}GeC was discussed using electron density maps and Bader's charge analysis.

  1. First-principles study on the structure, elastic properties, hardness and electronic structure of TMB4 (TM=Cr, Re, Ru and Os) compounds

    International Nuclear Information System (INIS)

    Pan, Y.; Zheng, W.T.; Guan, W.M.; Zhang, K.H.; Fan, X.F.

    2013-01-01

    The structural formation, elastic properties, hardness and electronic structure of TMB 4 (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C 22 for these compounds is almost two times bigger than the C 11 and C 33 . The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB 4 >ReB 4 >RuB 4 >OsB 4 , and the Poisson's ratio and B/G ratio of TMB 4 follow the order of CrB 4 4 4 4 . The intrinsic hardness of CrB 4 and ReB 4 by LDA is bigger than 40 GPa. The high hardness of TMB 4 compounds is derived from the feature of B–B bonds cage and higher C 22 value. The B–B covalent bonds as bonds cage enhances the resistance to shear deformation and improve the hardness. We predict that the TMB 4 compounds with CrB 4 -type are the potential superhard materials. - Graphical abstract: The first-principles calculations show that the intrinsic hardness of CrB 4 and ReB 4 are bigger than 40 GPa, which are the potential superhard materials due to the B–B bonds cage structure. Display Omitted - Highlights: • The intrinsic hardness of CrB 4 and ReB 4 is bigger than 40 GPa. • The hardness of TMB 4 is calculated to be in a sequence of CrB 4 >ReB 4 >RuB 4 >OsB 4 . • The trend of hardness for TMB 4 is consistent with the variation of elastic modulus. • The C 22 value of TMB 4 is bigger than that of C 11 and C 33 . • The high hardness of TMB 4 is originated from the B–B bonds cage

  2. First-principles study on the phase transition, elastic properties and electronic structure of Pt{sub 3}Al alloys under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yanjun [Key Laboratory of Oil and Gas Equipment of Ministry of Education, Southwest Petroleum University, Chengdu, Sichuan 610500 (China); Huang, Huawei [National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power of China, Chengdu, Sichuan 610041 (China); Pan, Yong, E-mail: yongpanyn@163.com [State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming 650106 (China); Zhao, Guanghui; Liang, Zheng [Key Laboratory of Oil and Gas Equipment of Ministry of Education, Southwest Petroleum University, Chengdu, Sichuan 610500 (China)

    2014-06-01

    Highlights: • The phase transition of Pt{sub 3}Al alloys occurs at 60 GPa. • The elastic modulus of Pt{sub 3}Al alloys increase with increasing pressure. • The cubic structure has good resistance to volume deformation under high pressure. • The pressure enhances the hybridization between Pt atom and Al atom. - Abstract: The phase transition, formation enthalpies, elastic properties and electronic structure of Pt{sub 3}Al alloys are studied using first-principle approach. The calculated results show that the pressure leads to phase transition from tetragonal structure to cubic structure at 60 GPa. With increasing pressure, the elastic constants, bulk modulus and shear modulus of these Pt{sub 3}Al alloys increase linearly and the bond lengths of Pt–Al metallic bonds and the peak at E{sub F} decrease. The cubic Pt{sub 3}Al alloy has excellent resistance to volume deformation under high pressure. We suggest that the phase transition is derived from the hybridization between Pt and Al atoms for cubic structure is stronger than that of tetragonal structure and forms the strong Pt–Al metallic bonds under high pressure.

  3. First-principles study on the phase transition, elastic properties and electronic structure of Pt3Al alloys under high pressure

    International Nuclear Information System (INIS)

    Liu, Yanjun; Huang, Huawei; Pan, Yong; Zhao, Guanghui; Liang, Zheng

    2014-01-01

    Highlights: • The phase transition of Pt 3 Al alloys occurs at 60 GPa. • The elastic modulus of Pt 3 Al alloys increase with increasing pressure. • The cubic structure has good resistance to volume deformation under high pressure. • The pressure enhances the hybridization between Pt atom and Al atom. - Abstract: The phase transition, formation enthalpies, elastic properties and electronic structure of Pt 3 Al alloys are studied using first-principle approach. The calculated results show that the pressure leads to phase transition from tetragonal structure to cubic structure at 60 GPa. With increasing pressure, the elastic constants, bulk modulus and shear modulus of these Pt 3 Al alloys increase linearly and the bond lengths of Pt–Al metallic bonds and the peak at E F decrease. The cubic Pt 3 Al alloy has excellent resistance to volume deformation under high pressure. We suggest that the phase transition is derived from the hybridization between Pt and Al atoms for cubic structure is stronger than that of tetragonal structure and forms the strong Pt–Al metallic bonds under high pressure

  4. Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

    Directory of Open Access Journals (Sweden)

    Chelli S.

    2015-12-01

    Full Text Available The structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys have been investigated using the full-potential (linearized augmented plane wave method. The ground state properties, such as lattice constant, bulk modulus and elastic constants, are in good agreement with numerous experimental and theoretical data. The dependence of the lattice parameters, bulk modulus and band gap on the composition x was analyzed. Deviation of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence (LCD was observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger et al. The thermodynamic stability of BaxSr1−xS alloy was investigated by calculating the excess enthalpy of mixing, ΔHm and the calculated phase diagram showed a broad miscibility gap with a critical temperature.

  5. 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)

  6. First-principles study of the structural and elastic properties of AuxV1-x and AuxNb1-x alloys

    Science.gov (United States)

    Al-Zoubi, N.

    2018-04-01

    Ab initio total energy calculations, based on the Exact Muffin-Tin Orbitals (EMTO) method in combination with the coherent potential approximation (CPA), are used to calculate the total energy of AuxV1-x and AuxNb1-x random alloys along the Bain path that connects the body-centred cubic (bcc) and face-centred cubic (fcc) structures as a function of composition x (0 ≤ x ≤ 1). The equilibrium Wigner-Seitz radius and the elastic properties of both systems are determined as a function of composition. Our theoretical prediction in case of pure elements (x = 0 or x = 1) are in good agreement with the available experimental data. For the Au-V system, the equilibrium Wigner-Seitz radius increase as x increases, while for the Au-Nb system, the equilibrium Wigner-Seitz radius is almost constant. The bulk modulus B and C44 for both alloys exhibit nearly parabolic trend. On the other hand, the tetragonal shear elastic constant C‧ decreases as x increases and correlates reasonably well with the structural energy difference between fcc and bcc structures. Our results offer a consistent starting point for further theoretical and experimental studies of the elastic and micromechanical properties of Au-V and Au-Nb systems.

  7. High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4

    International Nuclear Information System (INIS)

    Gomis, O; Lavina, B; Rodríguez-Hernández, P; Muñoz, A; Errandonea, R; Errandonea, D; Bettinelli, M

    2017-01-01

    Zircon-type holmium phosphate (HoPO 4 ) and thulium phosphate (TmPO 4 ) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicate that the possible causes that make the zircon structure unstable are mechanical instabilities and the softening of a silent B 1u mode. (paper)

  8. 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

  9. Elastic properties and electronic structure of WS{sub 2} under pressure from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Li [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Civil Aviation Flight Univ. of China, Guanghan (China). Dept. of Physics; Zeng, Zhao-Yi [Chongqing Normal Univ., Chongqing (China). College of Physics and Electronic Engineering; Liang, Ting; Tang, Mei; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics

    2017-07-01

    The influence of pressure on the elastic and mechanical properties of the hexagonal transition-metal dichalcogenide WS{sub 2} is investigated using the first-principles calculations. With the increase in pressure, the lattice parameters and the volume of WS{sub 2} decrease, which is exactly in agreement with the available experimental data and other calculated results. The elastic constants C{sub ij}, bulk modulus B, shear modulus G, Young's modulus E, and Poisson's ratio σ of WS{sub 2} also increase with pressure. At last, for the first time, the band gaps of energy, the partial density of states, and the total density of states under three different pressures are obtained and analysed. It is found that the band gap of WS{sub 2} decreases from 0.843 to 0 eV when the external pressure varies from 0 to 20 GPa, which implies that WS{sub 2} may transform from semiconductors to semimetal phase at a pressure about 20 GPa.

  10. Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

    Science.gov (United States)

    Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

    2015-01-01

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

  11. Investigation of structural stability and elastic properties of CrH and MnH: A first principles study

    Science.gov (United States)

    Kanagaprabha, S.; Rajeswarapalanichamy, R.; Sudhapriyanga, G.; Murugan, A.; Santhosh, M.; Iyakutti, K.

    2015-06-01

    The structural and mechanical properties of CrH and MnH are investigated using first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. A structural phase transition from NaCl to NiAs phase at a pressure of 76 GPa is predicted for both CrH and MnH.

  12. Elastic properties of fly ash-stabilized mixes

    Directory of Open Access Journals (Sweden)

    Sanja Dimter

    2015-12-01

    Full Text Available Stabilized mixes are used in the construction of bearing layers in asphalt and concrete pavement structures. Two nondestructive methods: resonant frequency method and ultrasonic pulse velocity method, were used for estimation of elastic properties of fly ash–stabilized mixes. Stabilized mixes were designed containing sand from the river Drava and binder composed of different share of cement and fly ash. The aim of the research was to analyze the relationship between the dynamic modulus of elasticity determined by different nondestructive methods. Data showed that average value of elasticity modulus obtained by the ultrasound velocity method is lower than the values of elasticity modulus obtained by resonant frequency method. For further analysis and enhanced discussion of elastic properties of fly ash stabilized mixes, see Dimter et al. [1].

  13. First-principle calculations of structural, electronic, optical, elastic ...

    Indian Academy of Sciences (India)

    S CHEDDADI

    2017-11-28

    Nov 28, 2017 ... First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite ... The Kohn–Sham equations were solved using the ... RMTKmax = 7 was used for all the investigated systems,.

  14. Ab initio study of the structural, electronic, elastic and thermal properties of RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) intermetallic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Miloud Abid, O.; Yakoubi, A. [Laboratoire d’Etudes des Matériaux et Instrumentations Expérimentales, Université Djilali Liabes de Sidi Bel-Abbes, 22000 (Algeria); Tadjer, A. [Modeling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Ahmed, R. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Murtaza, G. [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Azam, Sikander [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

    2014-12-15

    Highlights: • The calculated structural parameters of RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) compounds are found in good agreement with the experimental data. • The structural and band structure calculation reveals that these compounds are ferromagnetic brittle metals. • The elastic and thermodynamic properties for the herein studied compounds are investigated for the first time. - Abstract: Intermetallic RMn{sub 2}Ge{sub 2} ternary compounds have attracted considerable attention from researchers in recent years because they show strong indications for novel magnetic characteristics and they have the potential to reveal the mechanism of superlattices. The study of the paramagnetic, ferromagnetic and antiferromagnetic phases affirms the strong dependence to the distance between atomic species in these compounds. In this study, we investigated the structural, elastic, electronic and thermodynamic properties of the intermetallic RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) compounds. To carry out this study, we used the full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo), a scheme of calculations developed within the frame work of density functional theory (DFT). To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, local density approximation (LDA) parameterized by Perdew and Wang is taken into account. Analysis of the density of states (DOS) profile illustrates the conducting nature of these intermetallic compounds; with a predominantly contribution from the R and Mn-d states. At ambient conditions, calculations for elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 44}, C{sub 33} and C{sub 66}) are also performed, which point to their brittle character. In addition, the quasi harmonic Debye model was used to predict the thermal properties, together with relative expansion coefficients and heat capacity.

  15. Elastic properties and structural studies on some zinc-borate glasses derived from ultrasonic, FT-IR and X-ray techniques

    International Nuclear Information System (INIS)

    Gaafar, M.S.; El-Aal, N.S. Abd; Gerges, O.W.; El-Amir, G.

    2009-01-01

    Glasses in the system (1 - x) [29Na 2 O- 4Al 2 O 3 - 67B 2 O 3 ]- xZnO (0 ≤ x ≤ 35 mol%), have been prepared by the melt quenching technique. Elastic properties, X-ray and FT-IR spectroscopic studies have been employed to study the role of ZnO on the structure of the investigated glass system. Elastic properties and Debye temperature have been investigated using sound wave velocity measurements at 4 MHz at room temperature. The results showed that the density increases and the molar volume decreases while both sound velocities and the determined glass transition temperatures decrease with increase in x. X-ray and infrared spectra of the glasses reveal that the borate network consists of diborate units and is affected by the increase in the concentration of ZnO content. These results are interpreted in terms of the decrease in the N 4 values (fraction of tetrahedral coordinated boron atoms), and substitution of longer bond lengths of Zn-O in place of shorter B-O bond. The results indicate that Zinc ions have been substituted for boron ions as tetrahedral network former ions. The elastic moduli are observed to increase with the increase of ZnO content.

  16. First-principles study on the structure, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Y. [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Zheng, W.T., E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Guan, W.M.; Zhang, K.H. [State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming 650106 (China); Fan, X.F. [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)

    2013-11-15

    The structural formation, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C{sub 22} for these compounds is almost two times bigger than the C{sub 11} and C{sub 33}. The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}, and the Poisson's ratio and B/G ratio of TMB{sub 4} follow the order of CrB{sub 4}structure. Display Omitted - Highlights: • The intrinsic hardness of CrB{sub 4} and ReB{sub 4} is bigger than 40 GPa. • The hardness of TMB{sub 4} is calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}. • The trend of hardness for TMB{sub 4} is consistent with the variation of elastic modulus. • The C{sub 22} value of TMB{sub 4} is bigger than that of C{sub 11} and C{sub 33}. • The high hardness of TMB{sub 4} is originated from the B–B bonds cage.

  17. Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

    Science.gov (United States)

    Erum, Nazia; Iqbal, Muhammad Azhar

    2017-11-01

    The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

  18. Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler: A comparative study

    Energy Technology Data Exchange (ETDEWEB)

    Lantri, T. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bentata, S., E-mail: sam_bentata@yahoo.com [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouadjemi, B.; Benstaali, W. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Abbad, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Zitouni, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria)

    2016-12-01

    Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co{sub 2}MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 µB which is in good agreement with the Slater-Pauling rule. - Highlights: • Each approach gives a half magnetic compound. • EECE gives the largest gap. • Elastic properties show a stiff, ductile and anisotropic material. • Electronic properties are similar for the five approaches. • Total magnetic moment is the same for the five approaches (5 µB).

  19. First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε -GaSe crystal

    International Nuclear Information System (INIS)

    Huang Chang-Bao; Wu Hai-Xin; Ni You-Bao; Wang Zhen-You; Qi Ming; Zhang Chun-Li

    2016-01-01

    The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe 1–x S x (x = 0, 0.25, and 1) are studied by using the first-principles pseudopotential method within density functional theory. The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe 1–x S x (x = 0, 0.25, and 1). Doping of ε -GaSe with S strengthens the Ga– X bonds and increases its elastic moduli of C 11 and C 66 . Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of ε -GaSe with S. The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S Se , rather than interlayer force, is a key factor influencing the electronic exciton energy of the layer semiconductor. The calculated refractive indexes indicate that the doping of ε -GaSe with S reduces its refractive index and increases its birefringence. (paper)

  20. Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX2: X = S, Se, Te)

    International Nuclear Information System (INIS)

    Sharma, Sheetal; Verma, A.S.; Jindal, V.K.

    2014-01-01

    Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX 2 (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX 2 : X = S, Se, Te). In this study, we have used the accurate full potential linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C 11 , C 12 , C 13 , C 33 , C 44 and C 66 ). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures

  1. Electronic structures, elastic properties, and minimum thermal conductivities of cermet M{sub 3}AlN

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jin [Faculty of Materials and Energy, Southwest University, Chongqing 400715 (China); Key Laboratory of Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Chen, ZhiQian, E-mail: chen_zq@swu.edu.cn [Faculty of Materials and Energy, Southwest University, Chongqing 400715 (China); Li, ChunMei; Li, Feng; Nie, ChaoYin [Faculty of Materials and Energy, Southwest University, Chongqing 400715 (China)

    2014-08-15

    The electronic structures and elastic anisotropies of cubic Ti{sub 3}AlN, Zr{sub 3}AlN, and Hf{sub 3}AlN are investigated by pseudopotential plane-wave method based on density functional theory. At the Fermi level, the electronic structures of these compounds are successive with no energy gap between conduct and valence bands, and exhibit metallicity in ground states. In valence band of each partial density of states, the different orbital electrons indicate interaction of corresponding atoms. In addition, the anisotropy of Hf{sub 3}AlN is found to be significantly different from that of Ti{sub 3}AlN and Zr{sub 3}AlN, which involve the differences in the bonding strength. It is notable that Hf{sub 3}AlN is a desired thermal barrier material with the lowest thermal conductivity at high temperature among the three compounds. - Graphical abstract: 1.Young's moduli of anti-perovskite Ti{sub 3}AlN, Zr{sub 3}AlN, and Hf{sub 3}AlN in full space. 2.Electron density differences on crystal planes (1 0 0), (2 0 0), and (1 1 0) of anti-perovskite Zr{sub 3}AlN. - Highlights: • We calculated three anti-perovskite cermets with first-principles theory. • We illustrated 3D Young modulus and found the anomalous anisotropy. • We explained the anomaly and calculated the minimum thermal conductivities.

  2. Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

    Energy Technology Data Exchange (ETDEWEB)

    Monir, M. El Amine.; Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Ahmed, Waleed K. [ERU, Faculty of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Seddik, T. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria)

    2015-01-15

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn{sub 1−x}V{sub x}Se (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) due to Se(4p)–V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µ{sub B} and the minor atomic magnetic moment on Zn and Se are generated. - Highlights: • Half metallicity origins by doping V in ZnSe. • PBE-GGA+U approximation is employed to treat the “d” electrons properly. • s(p)-d Exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) are due to Se(4p)-V(3d) hybridization.

  3. Structural phase transition and elastic properties of AnAs (An= Th, U, Np, Pu) compounds at high pressure

    International Nuclear Information System (INIS)

    Aynyas, Mahendra; Arya, B.S.; Srivastava, Vipul; Sanyal, Sankar P.

    2006-01-01

    The high pressure behavior and pressure induced structural phase transition of mono arsenides (AnAs; An = Th, U, Np, Pu) have been investigated by using a three body interaction potential (TBI). This method has been found quite satisfactory in the case of other Rare-Earth compounds. The calculated compression curves of mono-arsenides obtained so have been compared with high pressure X-ray diffraction work. The theoretically predicted phase transition pressure and other structural properties for these compounds agree reasonably well with the measured values. (author)

  4. Elastic nano-structure of diamond-like carbon (DLC)

    International Nuclear Information System (INIS)

    Ogiso, Hisato; Yoshida, Mikiko; Nakano, Shizuka; Yasui, Haruyuki; Awazu, Kaoru

    2006-01-01

    This research discusses the elastic nano-structure of diamond-like carbon (DLC) films. Two DLC film samples deposited by plasma based ion implantation (PBII) were prepared. The plasma generated by microwave (MW) was applied to one sample and the plasma by radio frequency (RF) to the other sample. The samples were evaluated for the elastic property image with nanometer resolution using scanning probe microscopy (SPM). The film surface deposited by RF-PBII was very flat and homogeneous in elastic property. In contrast, the film surface by MW-PBII was more uneven than that by RF-PBII and both the locally hard and the locally soft regions were found at the film surface. The size of the structure in elastic property is several tens nanometer. We conclude that the film probably contains nano-scale diamond phase

  5. Elastic nano-structure of diamond-like carbon (DLC)

    Energy Technology Data Exchange (ETDEWEB)

    Ogiso, Hisato [National Institute of Advanced Industrial Science and Technology (AIST), 1-2-1 Namiki, Tsukuba, Ibaraki 305-8564 (Japan); Yoshida, Mikiko [National Institute of Advanced Industrial Science and Technology (AIST), 1-2-1 Namiki, Tsukuba, Ibaraki 305-8564 (Japan); Nakano, Shizuka [National Institute of Advanced Industrial Science and Technology (AIST), 1-2-1 Namiki, Tsukuba, Ibaraki 305-8564 (Japan); Yasui, Haruyuki [Industrial Research Institute of Ishikawa (IRII), Ro-1, Tomizu-machi, Kanazawa, Ishikawa 920-0233 (Japan); Awazu, Kaoru [Industrial Research Institute of Ishikawa (IRII), Ro-1, Tomizu-machi, Kanazawa, Ishikawa 920-0233 (Japan)

    2006-01-15

    This research discusses the elastic nano-structure of diamond-like carbon (DLC) films. Two DLC film samples deposited by plasma based ion implantation (PBII) were prepared. The plasma generated by microwave (MW) was applied to one sample and the plasma by radio frequency (RF) to the other sample. The samples were evaluated for the elastic property image with nanometer resolution using scanning probe microscopy (SPM). The film surface deposited by RF-PBII was very flat and homogeneous in elastic property. In contrast, the film surface by MW-PBII was more uneven than that by RF-PBII and both the locally hard and the locally soft regions were found at the film surface. The size of the structure in elastic property is several tens nanometer. We conclude that the film probably contains nano-scale diamond phase.

  6. Elastic and Anelastic Structure Beneath Eurasia

    National Research Council Canada - National Science Library

    Ekstrom, Goran

    1997-01-01

    The primary objective of this work has been to map the variations of elastic mantle properties beneath Eurasia over horizontal length scales of approximately 1000-1500 kilometers and vertial length...

  7. Advances in biomimetic regeneration of elastic matrix structures

    Science.gov (United States)

    Sivaraman, Balakrishnan; Bashur, Chris A.

    2012-01-01

    Elastin is a vital component of the extracellular matrix, providing soft connective tissues with the property of elastic recoil following deformation and regulating the cellular response via biomechanical transduction to maintain tissue homeostasis. The limited ability of most adult cells to synthesize elastin precursors and assemble them into mature crosslinked structures has hindered the development of functional tissue-engineered constructs that exhibit the structure and biomechanics of normal native elastic tissues in the body. In diseased tissues, the chronic overexpression of proteolytic enzymes can cause significant matrix degradation, to further limit the accumulation and quality (e.g., fiber formation) of newly deposited elastic matrix. This review provides an overview of the role and importance of elastin and elastic matrix in soft tissues, the challenges to elastic matrix generation in vitro and to regenerative elastic matrix repair in vivo, current biomolecular strategies to enhance elastin deposition and matrix assembly, and the need to concurrently inhibit proteolytic matrix disruption for improving the quantity and quality of elastogenesis. The review further presents biomaterial-based options using scaffolds and nanocarriers for spatio-temporal control over the presentation and release of these biomolecules, to enable biomimetic assembly of clinically relevant native elastic matrix-like superstructures. Finally, this review provides an overview of recent advances and prospects for the application of these strategies to regenerating tissue-type specific elastic matrix structures and superstructures. PMID:23355960

  8. 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.

  9. Influence of the Al distribution on the structure, elastic properties, and phase stability of supersaturated Ti1-xAlxN

    International Nuclear Information System (INIS)

    Mayrhofer, P. H.; Music, D.; Schneider, J. M.

    2006-01-01

    Ti 1-x Al x N films and/or their alloys are employed in many industrial applications due to their excellent mechanical and thermal properties. Synthesized by plasma-assisted vapor deposition, Ti 1-x Al x N is reported to crystallize in the cubic NaCl (c) structure for AlN mole fractions below 0.4-0.91, whereas at larger Al contents the hexagonal ZnS-wurtzite (w) structure is observed. Here we use ab initio calculations to analyze the effect of composition and Al distribution on the metal sublattice on phase stability, structure, and elastic properties of c-Ti 1-x Al x N and w-Ti 1-x Al x N. We show that the phase stability of supersaturated c-Ti 1-x Al x N not only depends on the chemical composition but also on the Al distribution of the metal sublattice. An increase of the metastable solubility limit of AlN in c-Ti 1-x Al x N from 0.64 to 0.74 is obtained by decreasing the number of Ti-Al bonds. This can be understood by considering the Al distribution induced changes of the electronic structure, bond energy, and configurational entropy. This may in part explain the large variation of the metastable solubility limit reported in the literature

  10. King post truss as a motif for internal structure of (meta)material with controlled elastic properties

    Science.gov (United States)

    Turco, Emilio; Giorgio, Ivan; Misra, Anil; dell'Isola, Francesco

    2017-10-01

    One of the most interesting challenges in the modern theory of materials consists in the determination of those microstructures which produce, at the macro-level, a class of metamaterials whose elastic range is many orders of magnitude wider than the one exhibited by `standard' materials. In dell'Isola et al. (2015 Zeitschrift für angewandte Mathematik und Physik 66, 3473-3498. (doi:10.1007/s00033-015-0556-4)), it was proved that, with a pantographic microstructure constituted by `long' micro-beams it is possible to obtain metamaterials whose elastic range spans up to an elongation exceeding 30%. In this paper, we demonstrate that the same behaviour can be obtained by means of an internal microstructure based on a king post motif. This solution shows many advantages: it involves only microbeams; all constituting beams are undergoing only extension or compression; all internal constraints are terminal pivots. While the elastic deformation energy can be determined as easily as in the case of long-beam microstructure, the proposed design seems to have obvious remarkable advantages: it seems to be more damage resistant and therefore to be able to have a wider elastic range; it can be realized with the same three-dimensional printing technology; it seems to be less subject to compression buckling. The analysis which we present here includes: (i) the determination of Hencky-type discrete models for king post trusses, (ii) the application of an effective integration scheme to a class of relevant deformation tests for the proposed metamaterial and (iii) the numerical determination of an equivalent second gradient continuum model. The numerical tools which we have developed and which are presented here can be readily used to develop an extensive measurement campaign for the proposed metamaterial.

  11. Boundary modes in quasiperiodic elastic structures

    Science.gov (United States)

    Rosa, Matheus I. N.; Pal, Raj K.; Arruda, José R. F.; Ruzzene, Massimo

    2018-03-01

    Topological metamaterials are a new class of materials that support topological modes such as edge modes and interface modes, which are commonly immune to scattering and imperfections. This novelty has been the subject of extensive research in many branches of physics such as electronics, photonics, phononics, and acoustics. The nontrivial topological properties related to the presence of topological modes are tipically found in periodic media. However, it was recently demonstrated that structures called quasicrystals may also exhibit nontrivial topological behavior attributed to dimensions higher than that of the quasicrystal. While quasiperiodicity has received a lot of attention in the fields of crystallography and photonics, research into quasiperiodic elastic structures has been scarce. In this paper, we show how the concepts of quasiperiodicity may be applied to the design of topological mechanical metamaterials. We start by investigating the boundary modes present in quasiperiodic 1D phononic lattices. These modes have the interesting property of being localized at either one of the two different boundaries depending on the value of an additional parameter, which is remnant of the higher dimension. A smooth variation of this parameter in either time or a spatial dimension can lead to a robust transfer of energy between two sites of the structure. We present an idealized mechanical system composed by an array of coupled rods that may be used as a platform for realizing this kind of robust transfer of energy. These are preliminary investigations into a entirely new class of structures which may lead to novel engineering applications.

  12. Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part I: Micro-structural characterization and geometric modeling

    KAUST Repository

    Han, Fei

    2014-01-01

    A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned. These characteristics include networks/agglomerations of carbon nanotubes and thick polymer interphase regions between the nanotubes and the surrounding matrix. An algorithm is presented to construct three-dimensional geometric models with large amounts of randomly dispersed and aggregated nanotubes. The effects of the distribution of the nanotubes and the thickness of the interphase regions on the concentration of the interphase regions are demonstrated with numerical results. © 2013 Elsevier B.V. All rights reserved.

  13. 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.

  14. First-principles investigations on structural, elastic, dynamical, and thermal properties of earth-abundant nitride semiconductor CaZn{sub 2}N{sub 2} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Ying-Qin; Liu, Lei; Cheng, Yan [Sichuan Univ. (China). College of Physical Science and Technology; Hu, Cui E. [Chongqing Normal Univ. (China). College of Physics and Electronic Engineering; Cai, Ling-Cang [CAEP, Mianyang (China). National Key Laboratory for Shock Wave and Detonation Physics Research

    2017-04-01

    We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors CaZn{sub 2}N{sub 2} using the generalised gradient approximation (GGA) method. The obtained lattice parameters of CaZn{sub 2}N{sub 2} at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants C{sub ij} together with other derived mechanical properties of CaZn{sub 2}N{sub 2} compound have also been systematically investigated. The results reveal that CaZn{sub 2}N{sub 2} is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the CaZn{sub 2}N{sub 2} compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Γ points together with the atoms that contributed to these vibrations of CaZn{sub 2}N{sub 2}. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0-20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of CaZn{sub 2}N{sub 2} as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grueneisen parameter γ.

  15. Structures and Elastic Moduli of Polymer Nanocomposite Thin Films

    Science.gov (United States)

    Yuan, Hongyi; Karim, Alamgir; University of Akron Team

    2014-03-01

    Polymeric thin films generally possess unique mechanical and thermal properties due to confinement. In this study we investigated structures and elastic moduli of polymer nanocomposite thin films, which can potentially find wide applications in diverse areas such as in coating, permeation and separation. Conventional thermoplastics (PS, PMMA) and biopolymers (PLA, PCL) were chosen as polymer matrices. Various types of nanoparticles were used including nanoclay, fullerene and functionalized inorganic particles. Samples were prepared by solvent-mixing followed by spin-coating or flow-coating. Film structures were characterized using X-ray scattering and transmission electron microscopy. Elastic moduli were measured by strain-induced elastic buckling instability for mechanical measurements (SIEBIMM), and a strengthening effect was found in certain systems due to strong interaction between polymers and nanoparticles. The effects of polymer structure, nanoparticle addition and film thickness on elastic modulus will be discussed and compared with bulk materials.

  16. A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory

    Science.gov (United States)

    Bastos, Carlos M. O.; Sabino, Fernando P.; Sipahi, Guilherme M.; Da Silva, Juarez L. F.

    2018-02-01

    Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on an equal footing, is due to the unphysical self-interaction problem that mainly affects the band gap and spin-orbit splitting (SOC) in semiconductors and, in particular, III-V systems with similar magnitude of the band gap and SOC. In this work, we report a consistent study of the structural and electronic properties of the III-V semiconductors by using the screening hybrid-density functional theory framework, by fitting the α parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, and InSb, to minimize the deviation between the theoretical and experimental values of the band gap and SOC. Structural relaxation effects were also included. Except for AlP, whose α = 0.127, we obtained α values that ranged from 0.209 to 0.343, which deviate by less than 0.1 from the universal value of 0.25. Our results for the lattice parameter and elastic constants indicate that the fitting of α does not affect those structural parameters when compared with the HSE06 functional, where α = 0.25. Our analysis of the band structure based on the k ṡ p method shows that the effective masses are in agreement with the experimental values, which can be attributed to the simultaneous fitting of the band gap and SOC. Also, we estimate the values of g-factors, extracted directly from the band structure, which are close to experimental results, which indicate that the obtained band structure produced a realistic set of k ṡ p parameters.

  17. The study of structural, elastic, electronic and optical properties of CsYx I(1 − x(Y = F, Cl, Br using density functional theory

    Directory of Open Access Journals (Sweden)

    Mian Shabeer Ahmad

    2017-04-01

    Full Text Available The structural, electronic, elastic and optical properties of CsYx I(1 − x(Y = F, Cl, Br are investigated using full potential linearized augmented plane wave (FP-LAPW method within the generalized gradient approximation (GGA. The ground state properties such as lattice constant (ao and bulk modulus (K have been calculated. The mechanical properties including Poisson’s ratio (σ, Young’s modulus (E, anisotropy factor (A and shear modulus (G were also calculated. The results of these calculations are comparable with the reported experimental and theoretical values. The ductility of CsYx I(1 − x was analyzed using Pugh’s rule (B/G ratio and Cauchy’s pressure (C12−C44. Our results revealed that CsF is the most ductile among the CsYxI(1 − x(Y = F, Cl, Br compounds. The incremental addition of lighter halogens (Yx slightly weakens the strength of ionic bond in CsYxI(1 − x. Moreover, the optical transitions were found to be direct for binary and ternary CsYxI(1 − x. We hope that this study will be helpful in designing binary and ternary Cs halides for optoelectronic applications.

  18. Irradiation behavior of bonded structures: impact of stress-enhanced swelling on irradiation creep and elastic properties

    International Nuclear Information System (INIS)

    Hassan, M.H.; Blanchard, J.P.; Kulcinski, G.L.

    1992-01-01

    The objective of this work is to understand the factors that govern the adhesion of coatings on fusion reactor first walls which are subjected to neutron irradiation. Radiation damage will be a major key point in the design of the many duplex components in fusion reactors. There is a substantial amount of available data showing that stress plays a major role in the onset, and possibly the rate, of void growth in austenitic stainless steels. There is also strong support models which predict a coupling of swelling and creep through the stress environment. A parametric study for evidence to stress-enhanced swelling and its connection to creep is conducted for a typical fusion power demonstration reactor. Since microstructural changes are known to affect elastic moduli, the impact of stress enhanced swelling on these moduli are also evaluated

  19. On elastic structural elements for nuclear reactors

    International Nuclear Information System (INIS)

    Povolo, F.

    1978-03-01

    The in-pile stress-relaxation behaviour of materials usually employed for the elastic structural elements, in nuclear reactors, is critically reviewed and the results are compared with those obtained in commercial zirconium alloys irradiated under similar conditions. Finally, it is shown that, under certain conditions, some zirconium alloys may be used as an alternative material for these structural elements. (orig.) [de

  20. First–principle calculation of the elastic, band structure, electronic states, and optical properties of Cu–doped ZnS nanolayers

    Energy Technology Data Exchange (ETDEWEB)

    Lahiji, Mohammadreza Askaripour, E-mail: m.a.lahijiii@gmail.com [Department of applied mathematics, Astaneh Ashrafieh Branch, Islamic Azad University, Astaneh Ashrafieh (Iran, Islamic Republic of); Ziabari, Ali Abdolahzadeh, E-mail: ali.abd.ziabari@gmail.com [Nano Research Lab, Lahijan Branch, Islamic Azad University, P.O. Box: 1616, Lahijan (Iran, Islamic Republic of)

    2016-11-15

    The structural, elastic, electronic, and optical properties of undoped and Cu–doped ZnS nanostructured layers have been studied in the zincblende (ZB) phase, by first–principle approach. Density functional theory (DFT) has been employed to calculate the fundamental properties of the layers using full–potential linearized augmented plane–wave (FPLAPW) method. Mechanical analysis revealed that the bulk modulus increases with the increase of Cu content. Cu doping was found to reduce the band gap value of the material. In addition, DOS effective mass of the electrons and heavy holes was evaluated. Adding Cu caused the decrement/increment of transmission/reflectance of nanolayers in the UV–vis region. The substitution by Cu increased the intensity of the peaks, and a slight red shift was observed in the absorption peak. Moreover, the static dielectric constant, and static refractive index increased with Cu content. The optical conductivity also followed a similar trend to that of the dielectric constants. Energy loss function of the modeled compounds was also evaluated. All calculated parameters were compared with the available experimental and other theoretical results.

  1. Elastic properties and electron transport in InAs nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Migunov, Vadim

    2013-02-22

    The electron transport and elastic properties of InAs nanowires grown by chemical vapor deposition on InAs (001) substrate were studied experimentally, in-situ in a transmission electron microscope (TEM). A TEM holder allowing the measurement of a nanoforce while simultaneous imaging nanowire bending was used. Diffraction images from local areas of the wire were recorded to correlate elastic properties with the atomic structure of the nanowires. Another TEM holder allowing the application of electrical bias between the nanowire and an apex of a metallic needle while simultaneous imaging the nanowire in TEM or performing electron holography was used to detect mechanical vibrations in mechanical study or holographical observation of the nanowire inner potential in the electron transport studies. The combination of the scanning probe methods with TEM allows to correlate the measured electric and elastic properties of the nanowires with direct identification of their atomic structure. It was found that the nanowires have different atomic structures and different stacking fault defect densities that impacts critically on the elastic properties and electric transport. The unique methods, that were applied in this work, allowed to obtain dependencies of resistivity and Young's modulus of left angle 111 right angle -oriented InAs nanowires on defect density and diameter. It was found that the higher is the defect density the higher are the resistivity and the Young's modulus. Regarding the resistivity, it was deduced that the stacking faults increase the scattering of the electrons in the nanowire. These findings are consistent with the literature, however, the effect described by the other groups is not so pronounced. This difference can be attributed to the significant incompleteness of the physical models used for the data analysis. Regarding the elastic modulus, there are several mechanisms affecting the elasticity of the nanowires discussed in the thesis. It

  2. Structural, phase stability, electronic, elastic properties and hardness of IrN{sub 2} and zinc blende IrN: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Zhaobo [Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China); Zhou, Xiaolong, E-mail: kmzxlong@163.com [Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China); Zhang, Kunhua [State Key Laboratory of Rare Precious Metals Comprehensive Utilization of New Technologies, Kunming Institute of Precious Metals, Kunming 650106 (China)

    2016-12-15

    First-principle calculations were performed to investigate the structural, phase stability, electronic, elastic properties and hardness of monoclinic structure IrN{sub 2} (m-IrN{sub 2}), orthorhombic structure IrN{sub 2} (o-IrN{sub 2}) and zinc blende structure IrN (ZB IrN). The results show us that only m-IrN{sub 2} is both thermodynamic and dynamic stability. The calculated band structure and density of states (DOS) curves indicate that o-IrN{sub 2} and ZB Ir-N compounds we calculated have metallic behavior while m-IrN{sub 2} has a small band gap of ~0.3 eV, and exist a common hybridization between Ir-5d and N-2p states, which forming covalent bonding between Ir and N atoms. The difference charge density reveals the electron transfer from Ir atom to N atom for three Ir-N compounds, which forming strong directional covalent bonds. Notable, a strong N-N bond appeared in m-IrN{sub 2} and o-IrN{sub 2}. The ratio of bulk to shear modulus (B/G) indicate that three Ir-N compounds we calculated are ductile, and ZB IrN possesses a better ductility than two types IrN{sub 2}. m-IrN{sub 2} has highest Debye temperature (736 K), illustrating it possesses strongest covalent bonding. The hardness of three Ir-N compounds were also calculated, and the results reveal that m-IrN{sub 2} (18.23 GPa) and o-IrN{sub 2} (18.02 GPa) are ultraincompressible while ZB IrN has a negative value, which may be attributed to phase transition at ca. 1.98 GPa.

  3. Elastic and Mechanical Properties of the MAX Phases

    Science.gov (United States)

    Barsoum, Michel W.; Radovic, Miladin

    2011-08-01

    The more than 60 ternary carbides and nitrides, with the general formula Mn+1AXn—where n = 1, 2, or 3; M is an early transition metal; A is an A-group element (a subset of groups 13-16); and X is C and/or N—represent a new class of layered solids, where Mn+1Xn layers are interleaved with pure A-group element layers. The growing interest in the Mn+1AXn phases lies in their unusual, and sometimes unique, set of properties that can be traced back to their layered nature and the fact that basal dislocations multiply and are mobile at room temperature. Because of their chemical and structural similarities, the MAX phases and their corresponding MX phases share many physical and chemical properties. In this paper we review our current understanding of the elastic and mechanical properties of bulk MAX phases where they differ significantly from their MX counterparts. Elastically the MAX phases are in general quite stiff and elastically isotropic. The MAX phases are relatively soft (2-8 GPa), are most readily machinable, and are damage tolerant. Some of them are also lightweight and resistant to thermal shock, oxidation, fatigue, and creep. In addition, they behave as nonlinear elastic solids, dissipating 25% of the mechanical energy during compressive cycling loading of up to 1 GPa at room temperature. At higher temperatures, they undergo a brittle-to-plastic transition, and their mechanical behavior is a strong function of deformation rate.

  4. 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.

  5. 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.

  6. 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.

  7. Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure

    International Nuclear Information System (INIS)

    Caravaca, M A; Mino, J C; Perez, V J; Casali, R A; Ponce, C A

    2009-01-01

    In this work, we study theoretically the elastic properties of the orthorhombic (Pnma) high-pressure phase of IV-B group oxides: titania, zirconia and hafnia. By means of the self-consistent SIESTA code, pseudopotentials, density functional theory in the LDA and GGA approximations, the total energies, hydrostatic pressures and stress tensor components are calculated. From the stress-strain relationships, in the linear regime, the elastic constants C ij are determined. Derived elastic constants, such as bulk, Young's and shear modulus, Poisson coefficient and brittle/ductile behavior are estimated with the polycrystalline approach, using Voigt-Reuss-Hill theories. We have found that C 11 , C 22 and C 33 elastic constants of hafnia and zirconia show increased strength with respect to the experimental values of the normal phase, P 2 1 /c. A similar situation applies to titania if these constants are compared with its normal phase, rutile. However, shear elastic constants C 44 , C 55 and C 66 are similar to the values found in the normal phase. This fact increases the compound anisotropy as well as its ductile behavior. The dependence of unit-cell volumes under hydrostatic pressures is also analyzed. P-V data, fitted to third-order Birch-Murnaghan equations of state, provide the bulk modulus B 0 and its pressure derivatives B' 0 . In this case, LDA estimations show good agreement with respect to recent measured bulk moduli of ZrO 2 and HfO 2 . Thermo-acoustic properties, e.g. the propagation speed of transverse, longitudinal elastic waves together with associated Debye temperatures, are also estimated.

  8. Elastic interaction energies of defect structures

    International Nuclear Information System (INIS)

    Seitz, E.; de Fontaine, D.

    1976-01-01

    The elastic strain energy between point defects and small disk-shaped clusters of defects are calculated to determine stable configurations. A distortion tensor of tetragonal symmetry is assigned to each impurity atom. The tetragonality ratio t is varied to cover needle-type (t greater than 1), spherical (t = 1) and disk-type (t less than 0) strain fields. To vary the elastic properties of the host material, Fe, Cu, Al, and V were chosen as examples. Computer calculations are based on the microscopic theory of elasticity which emphasizes calculations in discrete Fourier space. Pairs of point defects order along [001] for t less than 1 and along (001) for t = 1 for all host elements. For t greater than 1 fcc lattices and bcc lattices behave differently. It is shown that only certain three dimensional periodic arrangements of parallel and perpendicular disk-like defect clusters are realized for given tetragonality ratio t and host element

  9. Bulk microstructure and local elastic properties of carbon nanocomposites studied by impulse acoustic microscopy technique

    Science.gov (United States)

    Levin, V.; Petronyuk, Yu.; Morokov, E.; Chernozatonskii, L.; Kuzhir, P.; Fierro, V.; Celzard, A.; Bellucci, S.; Bistarelli, S.; Mastrucci, M.; Tabacchioni, I.

    2016-05-01

    Bulk microstructure and elastic properties of epoxy-nanocarbon nanocomposites for diverse types and different content of carbon nanofiller has been studied by using impulse acoustic microscopy technique. It has been shown occurrence of various types of mesoscopic structure formed by nanoparticles inside the bulk of nanocomposite materials, including nanoparticle conglomerates and nanoparticle aerogel systems. In spite of the bulk microstructure, nanocarbon composites demonstrate elastic uniformity and negligible influence of nanofiller on elastic properties of carbon nanocomposite materials.

  10. Effect of ordered B-site cations on the structure, elastic and thermodynamic properties of KTa{sub 0.5}Nb{sub 0.5}O{sub 3} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Wenlong; Han, Junsheng; Wang, Li; Yang, Yuqiang; Li, Haidong [Harbin University of Science and Technology, Department of Applied Science, Harbin (China); Shen, Yanqing [Harbin Institute of Technology, Department of Physics, Harbin (China); Li, Linjun [Heilongjiang Institute of Technology, Institute of Optoelectronic Technology, Harbin (China); Chen, Liangyu [Jiangsu University of Science and Technology, School of Material Science and Engineering, Zhenjiang (China)

    2017-07-15

    BO{sub 6} oxygen octahedral was considered as the key part in ABO{sub 3} perovskite structure, and the electro-optical, elastic and thermodynamic properties of potassium tantalate niobate (KTa{sub 0.5}Nb{sub 0.5}O{sub 3}, abbreviated as KTN) were closely depended on the B-site Ta/Nb ratio and ordering. The effect of [100]{sub NT}, [110]{sub NT}, and [111]{sub NT} B-site cations ordering (N means a pure Nb layer parallel to (h, k, l), T means a pure Ta layer parallel to (h, k, l)) on structure, elastic properties and Debye temperatures properties of KTN were investigated based on density functional theory (DFT). KTN with [111]{sub NT} B-site ordering presents an cubic phase structure with excellent stability from the view of lattice properties. The elastic properties include elastic stiffness coefficients C{sub ij}, bulk modulus B, shear modulus G, Young's modulus E and Poisson' ratio ν were calculated. The elastic stiffness coefficients C{sub 11} of KTN with B-site ordering have approached to maximum 485.506 GPa, indicating that KTN materials have better deformation ability along x axis compared with other perovskite materials. The calculated results of bulk modulus B and the shear modulus G show that KTN with [100 ]{sub NT} B-site ordering has stronger ability to resist fracture and plastic deformation. And the criteria B/G <1.75 suggests that KTN should be classified as a brittle material. The KTN with [100 ]{sub NT} B-site has excellent ductility properties compared with any other B-site arrangements. Debye temperatures of KTN with [100 ]{sub NT}, [110 ]{sub NT}, [111 ]{sub NT} are about 650 K, and KTN with [100 ]{sub NT} B-site has best thermodynamic stability. (orig.)

  11. Structural, elastic, electronic, bonding, and optical properties of BeAZ{sub 2} (A = Si, Ge, Sn; Z = P, As) chalcopyrites

    Energy Technology Data Exchange (ETDEWEB)

    Fahad, Shah [Department of Physics, Hazara University Mansehra, KPK, Mansehra (Pakistan); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Ouahrani, T. [Laboratoire de Physique Théorique, B.P. 230, Université de Tlemcen, Tlemcen 13000 (Algeria); Ecole Préparatoire en Sciences et Techniques, BP 165 R.P., 13000 Tlemcen (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Yousaf, Masood [Center for Multidimensional Carbon Materials, Institute for Basic Science, Department of Physics, Ulsan National Institute of Science and Technology, Ulsan 689-798 (Korea, Republic of); Omran, S.Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Mohammad, Saleh [Department of Physics, Hazara University Mansehra, KPK, Mansehra (Pakistan)

    2015-10-15

    A first principles density functional theory (DFT) technique is used to study the structural, chemical bonding, electronic and optical properties of BeAZ{sub 2} (A = Si, Ge, Sn; Z = P, As) chalcopyrite materials. The calculated parameters are in good agreement with the available experimental results. The lattice constants and the equilibrium volume increased as we moved from Si to Ge to Sn, whereas the c/a and internal parameters u decreased by shifting the cation from P to As. These compounds are elastically stable. An investigation of the band gap using the WC-GGA, EV-GGA, PBE-GGA and mBJ-metaGGA potentials suggested that BeSiP{sub 2} and BeSiAs{sub 2} are direct band gap compounds, whereas BeGeP{sub 2,} BeGeAs{sub 2,} BeSnP{sub 2,} BeSnAs{sub 2} are indirect band gap compounds. The energy band gaps decreased by changing B from Si to Sn and increased by changing the anion C from P to As. The bonding among the cations and anions is primarily ionic. In the optical properties, the real and imaginary parts of the dielectric functions, reflectivity and optical conductivity have been studied over a wide energy range. - Highlights: • The compounds are studied by FP-LAPW method within mBJ approximation. • All of the studied materials show isotropic behaviour. • All the compounds show direct band gap nature. • Bonding nature is mostly covalent among the studied compounds. • High absorption peaks and reflectivity ensures there utility in optoelectronic devices.

  12. Microtruss structures with enhanced elasticity fabricated through visible light photocuring

    Directory of Open Access Journals (Sweden)

    Hari Nanthakumar

    Full Text Available We report on the fabrication of an open cellular solid structure using visible light photocuring in combination with light-induced self-writing. A visible light sensitive photopolymer is irradiated with multiple arrays of microscale optical beams, which are generated from LEDs. These beams undergo self-trapping and elicit the inscription of microscale, solid struts into the medium. This process creates a structure consisting of multiple, intersecting struts that form a microtruss structure. Such structures retain their elasticity at higher temperatures as compared to a bulk film of the same thickness. This is the first demonstration of visible light photocuring of photopolymers into a microtruss structure, as well as investigation into their elastic properties under tension. Keywords: Polymers, Self-trapping, Microstructures, Cellular solids

  13. 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.

  14. Elastic properties of superconducting bulk metallic glasses

    International Nuclear Information System (INIS)

    Hempel, Marius

    2015-01-01

    Within the framework of this thesis the elastic properties of a superconducting bulk metallic glass between 10 mK and 300 K were first investigated. In order to measure the entire temperature range, in particular the low temperature part, new experimental techniques were developed. Using an inductive readout scheme for a double paddle oscillator it was possible to determine the internal friction and the relative change of sound velocity of bulk metallic glasses with high precision. This allowed for a detailed comparison of the data with different models. The analysis focuses on the low temperature regime where the properties of glassy materials are governed by atomic tunneling systems as described by the tunneling model. The influence of conduction electrons in the normal conducting state and quasiparticles in the superconducting state of the glass were accounted for in the theoretical description, resulting in a good agreement over a large temperature range between measured data and prediction of the tunneling model. This allowed for a direct determination of the coupling constant between electrons and tunneling systems. In the vicinity of the transition temperature Tc the data can only be described if a modified distribution function of the tunneling parameters is applied.

  15. Surface elastic properties in silicon nanoparticles

    Science.gov (United States)

    Melis, Claudio; Giordano, Stefano; Colombo, Luciano

    2017-09-01

    The elastic behavior of the external surface of a solid body plays a key role in nanomechanical phenomena. While bulk elasticity enjoys the benefits of a robust theoretical understanding, many surface elasticity features remain unexplored: some of them are here addressed by blending together continuum elasticity and atomistic simulations. A suitable readdressing of the surface elasticity theory allows to write the balance equations in arbitrary curvilinear coordinates and to investigate the dependence of the surface elastic parameters on the mean and Gaussian curvatures of the surface. In particular, we predict the radial strain induced by surface effects in spherical and cylindrical silicon nanoparticles and provide evidence that the surface parameters are nearly independent of curvatures and, therefore, of the surface conformation.

  16. 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

  17. First-principles prediction of the structural, elastic, thermodynamic, electronic and optical properties of Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} quaternary nitride

    Energy Technology Data Exchange (ETDEWEB)

    Boudrifa, O. [Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif (Algeria); Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr [Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif (Algeria); Guechi, N. [Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Department of Physics, Faculty of Science and Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942 (Saudi Arabia); Al-Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara (Algeria)

    2015-01-05

    Highlights: • Some physical properties of the quaternary nitride Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} have been predicted. • Elastic parameters reveal that Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} is mechanically stable but anisotropi. • Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} is an indirect semiconductor. • The fundamental indirect band gap changes to direct one under pressure effect. • The optical properties exhibit noticeable anisotropy. - Abstract: Structural parameters, elastic constants, thermodynamic properties, electronic structure and optical properties of the monoclinic Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} quaternary nitride are investigated theoretically for the first time using the pseudopotential plane-wave based first-principles calculations. The calculated structural parameters are in excellent agreement with the experimental data. This serves as a proof of reliability of the used theoretical method and gives confidence in the predicted results on aforementioned properties of Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6}. The predicted elastic constants C{sub ij} reveal that Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} is mechanically stable but anisotropic. The elastic anisotropy is further illustrated by the direction-dependent of the linear compressibility and Young’s modulus. Macroscopic elastic parameters, including the bulk and shear moduli, the Young’s modulus, the Poisson ratio, the velocities of elastic waves and the Debye temperature are numerically estimated. The pressure and temperature dependence of the unit cell volume, isothermal bulk modulus, volume expansion coefficient, specific heat and Debye temperature are investigated through the quasiharmonic Debye model. The band structure and the density of states of Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} are analyzed, which reveals the semiconducting character of Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6}. The complex dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity

  18. Elastic properties and spectroscopic studies of Na 2 O–ZnO–B 2 O 3 ...

    Indian Academy of Sciences (India)

    Elastic properties, 11B MAS–NMR and IR spectroscopic studies have been employed to study the structure of Na2O–ZnO–B2O3 glasses. Sound velocities and elastic moduli such as longitudinal, Young's, bulk and shear modulus have been measured at a frequency of 10 MHz as a function of ZnO concentration.

  19. Modelling the elastic properties of cellulose nanopaper

    DEFF Research Database (Denmark)

    Mao, Rui; Goutianos, Stergios; Tu, Wei

    2017-01-01

    The elastic modulus of cellulose nanopaper was predicted using a two-dimensional (2D) micromechanical fibrous network model. The elastic modulus predicted by the network model was 12 GPa, which is well within the range of experimental data for cellulose nanopapers. The stress state in the network...

  20. Elastic Properties and Enhanced Piezoelectric Response at Morphotropic Phase Boundaries

    Directory of Open Access Journals (Sweden)

    Francesco Cordero

    2015-12-01

    Full Text Available The search for improved piezoelectric materials is based on the morphotropic phase boundaries (MPB between ferroelectric phases with different crystal symmetry and available directions for the spontaneous polarization. Such regions of the composition x − T phase diagrams provide the conditions for minimal anisotropy with respect to the direction of the polarization, so that the polarization can easily rotate maintaining a substantial magnitude, while the near verticality of the TMPB(x boundary extends the temperature range of the resulting enhanced piezoelectricity. Another consequence of the quasi-isotropy of the free energy is a reduction of the domain walls energies, with consequent formation of domain structures down to nanoscale. Disentangling the extrinsic and intrinsic contributions to the piezoelectricity in such conditions requires a high level of sophistication from the techniques and analyses for studying the structural, ferroelectric and dielectric properties. The elastic characterization is extremely useful in clarifying the phenomenology and mechanisms related to ferroelectric MPBs. The relationship between dielectric, elastic and piezoelectric responses is introduced in terms of relaxation of defects with electric dipole and elastic quadrupole, and extended to the response near phase transitions in the framework of the Landau theory. An account is provided of the anelastic experiments, from torsional pendulum to Brillouin scattering, that provided new important information on ferroelectric MPBs, including PZT, PMN-PT, NBT-BT, BCTZ, and KNN-based systems.

  1. Elastic Properties and Enhanced Piezoelectric Response at Morphotropic Phase Boundaries

    Science.gov (United States)

    Cordero, Francesco

    2015-01-01

    The search for improved piezoelectric materials is based on the morphotropic phase boundaries (MPB) between ferroelectric phases with different crystal symmetry and available directions for the spontaneous polarization. Such regions of the composition x−T phase diagrams provide the conditions for minimal anisotropy with respect to the direction of the polarization, so that the polarization can easily rotate maintaining a substantial magnitude, while the near verticality of the TMPBx boundary extends the temperature range of the resulting enhanced piezoelectricity. Another consequence of the quasi-isotropy of the free energy is a reduction of the domain walls energies, with consequent formation of domain structures down to nanoscale. Disentangling the extrinsic and intrinsic contributions to the piezoelectricity in such conditions requires a high level of sophistication from the techniques and analyses for studying the structural, ferroelectric and dielectric properties. The elastic characterization is extremely useful in clarifying the phenomenology and mechanisms related to ferroelectric MPBs. The relationship between dielectric, elastic and piezoelectric responses is introduced in terms of relaxation of defects with electric dipole and elastic quadrupole, and extended to the response near phase transitions in the framework of the Landau theory. An account is provided of the anelastic experiments, from torsional pendulum to Brillouin scattering, that provided new important information on ferroelectric MPBs, including PZT, PMN-PT, NBT-BT, BCTZ, and KNN-based systems. PMID:28793707

  2. Dispersive elastic properties of Dzyaloshinskii domain walls

    Science.gov (United States)

    Pellegren, James; Lau, Derek; Sokalski, Vincent

    Recent studies on the asymmetric field-driven growth of magnetic bubble domains in perpendicular thin films exhibiting an interfacial Dzyaloshinskii-Moriya interaction (DMI) have provided a wealth of experimental evidence to validate models of creep phenomena, as key properties of the domain wall (DW) can be altered with the application of an external in-plane magnetic field. While asymmetric growth behavior has been attributed to the highly anisotropic DW energy, σ (θ) , which results from the combination of DMI and the in-plane field, many experimental results remain anomalous. In this work, we demonstrate that the anisotropy of DW energy alters the elastic response of the DW as characterized by the surface stiffness, σ (θ) = σ (θ) + σ (θ) , and evaluate the impact of this stiffness on the creep law. We find that at in-plane fields larger than and antiparallel to the effective field due to DMI, the DW stiffness decreases rapidly, suggesting that higher energy walls can actually become more mobile than their low energy counterparts. This result is consistent with experiments on CoNi multilayer films where velocity curves for domain walls with DMI fields parallel and antiparallel to the applied field cross over at high in-plane fields.

  3. Al2O3 influence on structural, elastic, thermal properties of Yb(3+) doped Ba-La-tellurite glass: evidence of reduction in self-radiation trapping at 1μm emission.

    Science.gov (United States)

    Balaji, S; Biswas, K; Sontakke, A D; Gupta, G; Ghosh, D; Annapurna, K

    2014-12-10

    Ba-La-tellurite glasses doped with Yb(3+) ions have been prepared through melt quenching technique by modifying their composition with the inclusion of varied concentration of Al2O3 to elucidate its effects on glass structural, elastic, thermal properties and Yb(3+) ion NIR luminescence performance. The FTIR spectral analysis indicates Al2O3 addition is promoting the conversion of BOs from NBOs which have been generated during the process of depolymerisation of main glass forming TeO4 units. The elastic properties of the glass revealed an improved rigidity of the glass network on addition of Al2O3. In concurrence to this, differential thermal analysis showed an increase in glass transition temperature with improved thermal stability factor. Also, Yb(3+) fluorescence dynamics demonstrated that, Al2O3 inclusion helps in restraining the detrimental radiation trapping of ∼1μm emission. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. On the elastic properties of carbon nanotube-based composites: modelling and characterization

    CERN Document Server

    Thostenson, E T

    2003-01-01

    The exceptional mechanical and physical properties observed for carbon nanotubes has stimulated the development of nanotube-based composite materials, but critical challenges exist before we can exploit these extraordinary nanoscale properties in a macroscopic composite. At the nanoscale, the structure of the carbon nanotube strongly influences the overall properties of the composite. The focus of this research is to develop a fundamental understanding of the structure/size influence of carbon nanotubes on the elastic properties of nanotube-based composites. Towards this end, the nanoscale structure and elastic properties of a model composite system of aligned multi-walled carbon nanotubes embedded in a polystyrene matrix were characterized, and a micromechanical approach for modelling of short fibre composites was modified to account for the structure of the nanotube reinforcement to predict the elastic modulus of the nanocomposite as a function of the constituent properties, reinforcement geometry and nanot...

  5. First-principles study of structural phase transition, electronic, elastic and thermodynamic properties of C15-type Laves phase TiCr2 under pressure

    Science.gov (United States)

    He, Li-Zhi; Zhu, Jun; Zhang, Lin

    2018-02-01

    Phase transition of TiCr2 in C15 (MgCu2), C36 (MgNi2), C14 (MgZn2) structures have been studied by using the projector augmented wave method. It is found that C15-type is the most stable structure, which agrees with the results of Chen et al. At 0 K, the phase boundary of C15 to C36 is 207.79 GPa, and the phase transition from C36 to C14 is 265.61 GPa. Both the transition pressures decrease with increasing temperature. Phonon dispersion and elastic constants are calculated and found that C15-type TiCr2 is mechanically stable according to the elastic stability criteria and phonon dispersion analysis. Moreover, the pressure and temperature dependence of the specific heat, Debye temperature and thermal expansion coefficient are discussed, among them our calculated Debye temperature is consistent with the report of A. sari et al., however, it is far from the results of B. Mayer et al. and Chen et al.

  6. 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.

  7. Elastic properties of gamma-Pu by resonant ultrasound spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Migliori, Albert [Los Alamos National Laboratory; Betts, J [Los Alamos National Laboratory; Trugman, A [Los Alamos National Laboratory; Mielke, C H [Los Alamos National Laboratory; Mitchell, J N [Los Alamos National Laboratory; Ramos, M [Los Alamos National Laboratory; Stroe, I [WORXESTER, MA

    2009-01-01

    Despite intense experimental and theoretical work on Pu, there is still little understanding of the strange properties of this metal. We used resonant ultrasound spectroscopy method to investigate the elastic properties of pure polycrystalline Pu at high temperatures. Shear and longitudinal elastic moduli of the {gamma}-phase of Pu were determined simultaneously and the bulk modulus was computed from them. A smooth linear and large decrease of all elastic moduli with increasing temperature was observed. We calculated the Poisson ratio and found that it increases from 0.242 at 519K to 0.252 at 571K.

  8. Elastic Property Simulation of Nano-particle Reinforced Composites

    Directory of Open Access Journals (Sweden)

    He Jiawei

    2016-01-01

    Full Text Available A series of numerical micro-mechanical models for two kinds of particle (cylindrical and discal particle reinforced composites are developed to investigate the effect of microstructural parameters on the elastic properties of composites. The effects of both the degree of particle clustering and particle’s shape on the elastic mechanical properties of composites are investigated. In addition, single particle unit cell approximation is good enough for the analysis of the effect of averaged parameters when only linear elastic response is considered without considering the particle clustering in particle-reinforced composites.

  9. 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.

  10. Elastic Properties of Nucleic Acids by Single-Molecule Force Spectroscopy.

    Science.gov (United States)

    Camunas-Soler, Joan; Ribezzi-Crivellari, Marco; Ritort, Felix

    2016-07-05

    We review the current knowledge on the use of single-molecule force spectroscopy techniques to extrapolate the elastic properties of nucleic acids. We emphasize the lesser-known elastic properties of single-stranded DNA. We discuss the importance of accurately determining the elastic response in pulling experiments, and we review the simplest models used to rationalize the experimental data as well as the experimental approaches used to pull single-stranded DNA. Applications used to investigate DNA conformational transitions and secondary structure formation are also highlighted. Finally, we provide an overview of the effects of salt and temperature and briefly discuss the effects of contour length and sequence dependence.

  11. 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

  12. 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

  13. [Aortic elastic properties and its clinical significance in intracranial aneurysms].

    Science.gov (United States)

    Pu, Zhao-xia; You, Xiang-dong; Weng, Wen-chao; Wang, Jian-an; Shi, Jian

    2011-09-01

    To investigate the aortic elastic properties and its clinical significance in intracranial aneurysms (IAs). One hundred and seven IAs patients (57 with hypertension) and 108 healthy subjects were recruited. The internal aortic diameters in systole and diastole were measured by the M-mode echocardiography, the aortic elasticity indexes were calculated and compared. The aortic distensibility (DIS) was lower and the aortic stiffness index (SI) was higher in IAs patients than those in controls (both P IAs patients with hypertension (IAs-HP) than those in IAs with no hypertension (P IAs patients and hypertension is closely related to the severity of aortic elasticity.

  14. 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.

  15. Instability of a vehicle moving on an elastic structure

    NARCIS (Netherlands)

    Veritchev, S.N.

    2002-01-01

    Vibrations of a vehicle that moves on a long elastic structure can become unstable because of elastic waves that the vehicle generates in the structure. A typical example of the vehicle that can experience such instability is a high-speed train. Moving with a sufficiently high speed, this train

  16. Some properties of the Boltzmann elastic collision operator

    International Nuclear Information System (INIS)

    Delcroix, J. L.; Salmon, J.

    1959-01-01

    The authors point out some properties (an important one is a variational property) of the Boltzmann elastic collision operator, valid in a more general framework than that of the Lorentz gas. Reprint of a paper published in 'Le journal de physique et le radium', tome 20, Jun 1959, p. 594-596 [fr

  17. 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).

  18. 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).

  19. Homogenized Elastic Properties of Graphene for Small Deformations

    Directory of Open Access Journals (Sweden)

    Jurica Sorić

    2013-09-01

    Full Text Available In this paper, we provide the quantification of the linear and non-linear elastic mechanical properties of graphene based upon the judicious combination of molecular mechanics simulation results and homogenization methods. We clarify the influence on computed results by the main model features, such as specimen size, chirality of microstructure, the effect of chosen boundary conditions (imposed displacement versus force and the corresponding plane stress transformation. The proposed approach is capable of explaining the scatter of the results for computed stresses, energy and stiffness and provides the bounds on graphene elastic properties, which are quite important in modeling and simulation of the virtual experiments on graphene-based devices.

  20. Elastic properties of synthetic materials for soft tissue modeling

    International Nuclear Information System (INIS)

    Mansy, H A; Grahe, J R; Sandler, R H

    2008-01-01

    Mechanical models of soft tissue are useful for studying vibro-acoustic phenomena. They may be used for validating mathematical models and for testing new equipment and techniques. The objective of this study was to measure density and visco-elastic properties of synthetic materials that can be used to build such models. Samples of nine different materials were tested under dynamic (0.5 Hz) compressive loading conditions. The modulus of elasticity of the materials was varied, whenever possible, by adding a softener during manufacturing. The modulus was measured over a nine month period to quantify the effect of ageing and softener loss on material properties. Results showed that a wide range of the compression elasticity modulus (10 to 1400 kPa) and phase (3.5 0 -16.7 0 ) between stress and strain were possible. Some materials tended to exude softener over time, resulting in a weight loss and elastic properties change. While the weight loss under normal conditions was minimal in all materials (<3% over nine months), loss under accelerated weight-loss conditions can reach 59%. In the latter case an elasticity modulus increase of up to 500% was measured. Key advantages and limitations of candidate materials were identified and discussed

  1. Size dependence of elastic mechanical properties of nanocrystalline aluminum

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Wenwu; Dávila, Lilian P., E-mail: ldavila@ucmerced.edu

    2017-04-24

    The effect of grain size on the elastic mechanical properties of nanocrystalline pure metal Al is quantified by molecular dynamics simulation method. In this work, the largest nanocrystalline Al sample has a mean grain size of 29.6 nm and contains over 100 millions atoms in the modeling system. The simulation results show that the elastic properties including elastic modulus and ultimate tensile strength of nanocrystalline Al are relatively insensitive to the variation of mean grain size above 13 nm yet they become distinctly grain size dependent below 13 nm. Moreover, at a grain size <13 nm, the elastic modulus decreases monotonically with decreasing grain size while the ultimate tensile strength of nanocrystalline Al initially decreases with the decrease of the grain size down to 9 nm and then increases with further reduction of grain size. The increase of ultimate tensile strength below 9 nm is believed to be a result of an extended elasticity in the ultrafine grain size nanocrystalline Al. This study can facilitate the prediction of varied mechanical properties for similar nanocrystalline materials and even guide testing and fabrication schemes of such materials.

  2. Permeability and elastic properties of cracked glass under pressure

    Science.gov (United States)

    Ougier-Simonin, A.; GuéGuen, Y.; Fortin, J.; Schubnel, A.; Bouyer, F.

    2011-07-01

    Fluid flow in rocks is allowed through networks of cracks and fractures at all scales. In fact, cracks are of high importance in various applications ranging from rock elastic and transport properties to nuclear waste disposal. The present work aims at investigating thermomechanical cracking effects on elastic wave velocities, mechanical strength, and permeability of cracked glass under pressure. We performed the experiments on a triaxial cell at room temperature which allows for independent controls of the confining pressure, the axial stress, and pore pressure. We produced cracks in original borosilicate glass samples with a reproducible method (thermal treatment with a thermal shock of 300°C). The evolution of the elastic and transport properties have been monitored using elastic wave velocity sensors, strain gage, and flow measurements. The results obtained evidence for (1) a crack family with identified average aspect ratio and crack aperture, (2) a very small permeability which decreases as a power (exponential) function of pressure, and depends on (3) the crack aperture cube. We also show that permeability behavior of a cracked elastic brittle solid is reversible and independent of the fluid nature. Two independent methods (permeability and elastic wave velocity measurements) give these consistent results. This study provides data on the mechanical and transport properties of an almost ideal elastic brittle solid in which a crack population has been introduced. Comparisons with similar data on rocks allow for drawing interesting conclusions. Over the timescale of our experiments, our results do not provide any data on stress corrosion, which should be considered in further study.

  3. Elastic properties of various ceramic materials

    International Nuclear Information System (INIS)

    Zimmermann, H.

    1992-09-01

    The Young's modulus and the Poisson's ratio of various ceramics have been investigated at room temperature and compared with data from the literature. The ceramic materials investigated are Al 2 O 3 , Al 2 O 3 -ZrO 2 , MgAl 2 O 4 , LiAlO 2 , Li 2 SiO 3 , Li 4 SiO 4 , UO 2 , AlN, SiC, B 4 C, TiC, and TiB 2 . The dependence of the elastic moduli on porosity and temperature have been reviewed. Measurements were also performed on samples of Al 2 O 3 , AlN, and SiC, which had been irradiated to maximum neutron fluences of 1.6.10 26 n/m 2 (E>0.1 MeV) at different temperatures. The Young's modulus is nearly unaffected at fluences up to about 4.10 24 n/m 2 . However, it decreases with increasing neutron fluence and seems to reach a saturation value depending upon the irradiation temperature. The reduction of the Young's modulus is lowest in SiC. (orig.) [de

  4. 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

  5. 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

  6. 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)

  7. Making muscle elastic: the structural basis of myomesin stretching.

    Directory of Open Access Journals (Sweden)

    Larissa Tskhovrebova

    2012-02-01

    Full Text Available Skeletal and cardiac muscles are remarkable biological machines that support and move our bodies and power the rhythmic work of our lungs and hearts. As well as producing active contractile force, muscles are also passively elastic, which is essential to their performance. The origins of both active contractile and passive elastic forces can be traced to the individual proteins that make up the highly ordered structure of muscle. In this Primer, we describe the organization of sarcomeres--the structural units that produce contraction--and the nature of the proteins that make muscle elastic. In particular, we focus on an elastic protein called myomesin, whose novel modular architecture helps explain elasticity.

  8. Anisotropy in elastic properties of lithium sodium sulphate ...

    Indian Academy of Sciences (India)

    Anisotropy in elastic properties of lithium sodium sulphate hexahydrate single crystal—An ultrasonic study. GEORGE VARUGHESE. ,∗. , A S KUMAR†, J PHILIP†† and GODFREY LOUIS#. Department of Physics, Catholicate College, Pathanamthitta 689 648, India. †SPAP, M.G. University, Kottayam 686 560, India. ††STIC ...

  9. Erratum to: Elastic and piezoelectric properties, sound velocity and ...

    Indian Academy of Sciences (India)

    Erratum to: Elastic and piezoelectric properties, sound velocity and Debye temperature of (B3) BBi compound under pressure. S DAOUD1,∗, N BIOUD2 and N LEBGAA2. 1Faculté des Sciences et de la Technologie, Université de Bordj Bou Arreridj, 34000, Algeria. 2Laboratoire d'Optoélectronique & Composants, Université ...

  10. Elastic properties of rigid fiber-reinforced composites

    Science.gov (United States)

    Chen, J.; Thorpe, M. F.; Davis, L. C.

    1995-05-01

    We study the elastic properties of rigid fiber-reinforced composites with perfect bonding between fibers and matrix, and also with sliding boundary conditions. In the dilute region, there exists an exact analytical solution. Around the rigidity threshold we find the elastic moduli and Poisson's ratio by decomposing the deformation into a compression mode and a rotation mode. For perfect bonding, both modes are important, whereas only the compression mode is operative for sliding boundary conditions. We employ the digital-image-based method and a finite element analysis to perform computer simulations which confirm our analytical predictions.

  11. Tuning and switching the hypersonic phononic properties of elastic impedance contrast nanocomposites.

    Science.gov (United States)

    Sato, Akihiro; Pennec, Yan; Shingne, Nitin; Thurn-Albrecht, Thomas; Knoll, Wolfgang; Steinhart, Martin; Djafari-Rouhani, Bahram; Fytas, George

    2010-06-22

    Anodic aluminum oxide (AAO) containing arrays of aligned cylindrical nanopores infiltrated with polymers is a well-defined model system for the study of hypersound propagation in polymer nanocomposites. Hypersonic phononic properties of AAO/polymer nanocomposites such as phonon localization and anisotropic sound propagation can be tailored by adjusting elastic contrast and density contrast between the components. Changes in density and elastic properties of the component located in the nanopores induced by phase transitions allow reversible modification of the phononic band structure and mode switching. As example in case, the crystallization and melting of poly(vinylidene difluoride) inside AAO was investigated.

  12. Effective Elastic Modulus of Structured Adhesives: From Biology to Biomimetics

    Directory of Open Access Journals (Sweden)

    Xin Wang

    2017-06-01

    Full Text Available Micro- and nano-hierarchical structures (lamellae, setae, branches, and spatulae on the toe pads of many animals play key roles for generating strong but reversible adhesion for locomotion. The hierarchical structure possesses significantly reduced, effective elastic modulus (Eeff, as compared to the inherent elastic modulus (Einh of the corresponding biological material (and therefore contributes to a better compliance with the counterpart surface. Learning from nature, three types of hierarchical structures (namely self-similar pillar structure, lamella–pillar hybrid structure, and porous structure have been developed and investigated.

  13. Using strong nonlinearity and high-frequency vibrations to control effective properties of discrete elastic waveguides

    DEFF Research Database (Denmark)

    Lazarov, Boyan Stefanov; Thomsen, Jon Juel; Snaeland, Sveinn Orri

    2008-01-01

    The aim of this article is to investigate how highfrequency (HF) excitation, combined with strong nonlinear elastic material behavior, influences the effective material or structural properties for low-frequency excitation and wave propagation. The HF effects are demonstrated on discrete linear s...

  14. Linear elastic properties derivation from microstructures representative of transport parameters.

    Science.gov (United States)

    Hoang, Minh Tan; Bonnet, Guy; Tuan Luu, Hoang; Perrot, Camille

    2014-06-01

    It is shown that three-dimensional periodic unit cells (3D PUC) representative of transport parameters involved in the description of long wavelength acoustic wave propagation and dissipation through real foam samples may also be used as a standpoint to estimate their macroscopic linear elastic properties. Application of the model yields quantitative agreement between numerical homogenization results, available literature data, and experiments. Key contributions of this work include recognizing the importance of membranes and properties of the base material for the physics of elasticity. The results of this paper demonstrate that a 3D PUC may be used to understand and predict not only the sound absorbing properties of porous materials but also their transmission loss, which is critical for sound insulation problems.

  15. Elastic properties of ultrathin diamond/AlN membranes

    International Nuclear Information System (INIS)

    Zuerbig, V.; Hees, J.; Pletschen, W.; Sah, R.E.; Wolfer, M.; Kirste, L.; Heidrich, N.; Nebel, C.E.; Ambacher, O.; Lebedev, V.

    2014-01-01

    Nanocrystalline diamond- (NCD) and AlN-based ultrathin single layer and bilayer membranes are investigated towards their mechanical properties. It is shown that chemo-mechanical polishing and heavy boron doping of NCD thin films do not impact the elastic properties of NCD layers as revealed by negligible variations of the NCD Young's modulus (E). In addition, it is demonstrated that the combination of NCD elastic layer and AlN piezo-actuator is highly suitable for the fabrication of mechanically stable ultrathin membranes in comparison to AlN single layer membranes. The elastic parameters of NCD/AlN heterostructures are mainly determined by the outstanding high Young's modulus of NCD (E = 1019 ± 19 GPa). Such ultrathin unimorph membranes allow for fabrication of piezo-actuated AlN/NCD microlenses with tunable focus length. - Highlights: • Mechanical properties of nanocrystalline diamond (NCD) and AlN circular membranes • No influence of polishing of NCD thin films on the mechanical properties of NCD • No influence of heavy boron-doping on the mechanical properties of NCD • Demonstration of mechanically stable piezo-actuated NCD/AlN membranes • Reported performance of AlN/NCD microlenses with adjustable focus length

  16. Elastic properties of crystalline and liquid gallium at high pressures

    Science.gov (United States)

    Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'Gorova, O. V.; Brazhkin, V. V.

    2008-11-01

    The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson’s ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson’s ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a “quasi-molecular” (partially covalent) metal state to a “normal” metal state. An increase in the Poisson’s ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G( p) with increasing pressure and an increase in the slope of the

  17. Elastic properties of crystalline and liquid gallium at high pressures

    International Nuclear Information System (INIS)

    Lyapin, A. G.; Gromnitskaya, E. L.; Yagafarov, O. F.; Stal'gorova, O. V.; Brazhkin, V. V.

    2008-01-01

    The elastic properties of gallium, such as the bulk modulus B, the shear modulus G, and the Poisson's ratio σ, are investigated and the relative change in the volume is determined in the stability regions of the Ga I, Ga II, and liquid phases at pressures of up to 1.7 GPa. The observed lines of the Ga I-Ga II phase transition and the melting curves of the Ga I and Ga II phases are in good agreement with the known phase diagram of gallium; in this case, the coordinates of the Ga I-Ga II-melt triple point are determined to be 1.24 ± 0.40 GPa and 277 ± 2 K. It is shown that the Ga I-Ga II phase transition is accompanied by a considerable decrease in the moduli B (by 30%) and G (by 55%) and an increase in the density by 5.7%. The Poisson's ratio exhibits a jump from typically covalent values of approximately 0.22-0.25 to values of approximately 0.32-0.33, which are characteristic of metals. The observed behavior of the elastic characteristics is described in the framework of the model of the phase transition from a 'quasi-molecular' (partially covalent) metal state to a 'normal' metal state. An increase in the Poisson's ratio in the Ga I phase from 0.22 to 0.25 with an increase in the pressure can be interpreted as a decrease in the degree of covalence, i.e., the degree of spatial anisotropy of the electron density along the bonds, whereas the large value of the pressure derivative of the bulk modulus (equal to approximately 8) observed up to the transition to the Ga II phase or the melt is associated not only with the quasicovalent nature of the Ga I phase but also with the structural features. In view of the presence of seven neighbors for each gallium atom in the Ga I phase, the gallium lattice can be treated as a structure intermediate between typical open-packed and close-packed structures. Premelting effects, such as a flattening of the isothermal dependence of the shear modulus G(p) with increasing pressure and an increase in the slope of the isobaric

  18. A micromechanics model of the elastic properties of human dentine

    Energy Technology Data Exchange (ETDEWEB)

    Kinney, J. H. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Balooch, M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Marshall, G. W. [Univ. of California, San Francisco, CA (United States). Dept. of Restorative Dentistry; Marshall, S. J. [Univ. of California, San Francisco, CA (United States). Dept. of Restorative Dentistry

    1999-10-01

    A generalized self-consistent model of cylindrical inclusions in a homogeneous and isotropic matrix phase was used to study the effects of tubule orientation on the elastic properties of dentin. Closed form expressions for the five independent elastic constants of dentin were derived in terms of tubule concentration, and the Young's moduli and Poisson ratios of peri- and intertubular dentin. An atomic force microscope (AFM) indentation technique determined the Young's moduli of the peri- and intertubular dentin as approximately 30 GPa and 15 GPa, respectively. Over the natural variation in tubule density found in dentin, there was only a slight variation in the axial and transverse shear moduli with position in the tooth, and there was no measurable effect of tubule orientation. We conclude that tubule orientation has no appreciable effect on the elastic behavior of normal dentin, and that the elastic properties of healthy dentin can be modeled as an isotropic continuum with a Young's modulus of approximately 16 GPa and a shear modulus of 6.2 GPa.

  19. Moored offshore structures - evaluation of forces in elastic mooring lines

    Science.gov (United States)

    Crudu, L.; Obreja, D. C.; Marcu, O.

    2016-08-01

    In most situations, the high frequency motions of the floating structure induce important effects in the mooring lines which affect also the motions of the structure. The experience accumulated during systematic experimental tests and calculations, carried out for different moored floating structures, showed a complex influence of various parameters on the dynamic effects. Therefore, it was considered that a systematic investigation is necessary. Due to the complexity of hydrodynamics aspects of offshore structures behaviour, experimental tests are practically compulsory in order to be able to properly evaluate and then to validate their behaviour in real sea. Moreover the necessity to carry out hydrodynamic tests is often required by customers, classification societies and other regulatory bodies. Consequently, the correct simulation of physical properties of the complex scaled models becomes a very important issue. The paper is investigating such kind of problems identifying the possible simplification, generating different approaches. One of the bases of the evaluation has been found consideringtheresults of systematic experimental tests on the dynamic behaviour of a mooring chain reproduced at five different scales. Dynamic effects as well as the influences of the elasticity simulation for 5 different scales are evaluated together. The paper presents systematic diagrams and practical results for a typical moored floating structure operating as pipe layer based on motion evaluations and accelerations in waves.

  20. Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Fatima, Bushra, E-mail: bushrafatima25@gmail.com; Acharya, Nikita; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-06

    The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.

  1. First principles study of structural, electronic, magnetic and elastic properties of Mg{sub 0.75}TM{sub 0.25}S (TM=Mn, Fe, Co, Ni)

    Energy Technology Data Exchange (ETDEWEB)

    Gous, M.H., E-mail: gousph@hotmail.fr; Meddour, A., E-mail: a_meddour@yahoo.fr; Bourouis, Ch., E-mail: bourouisse_ch@yahoo.fr

    2017-01-15

    The objective of this work is to predict the structural, electronic, magnetic and elastic properties of Mg{sub 1−x}TM{sub x}S (TM=Mn, Fe, Co and Ni) compound in the zinc blende Ferromagnetic phase using first principal approach. The structural and elastic properties are performed using the generalized gradient approximation proposed by Wu and Cohen(WC-GGA). However, the electronic and magnetic properties have been performed using modified Becke-Johnson potential combined with the LDA correlation (mBJLDA). The results show that all compounds Mg{sub 1−x}Mn{sub x}S, Mg{sub 1−x}Fe{sub x}S and Mg{sub 1−x}Ni{sub x}S exhibit a half-metallic ferromagnetic character with 100% spin-polarization at the Fermi level, except Mg{sub 1−x}Co{sub x}S is a metal. For each compounds study here, the total magnetic momentum is an integer equal to magnetic moments of TM atom in their free space charge value. Due to the p–d hybridization, there is a small local magnetic moment on the Mg and S sites; whereas, the local magnetic moments of TM atom reduce from their free space charge value. In addition, we investigate the mechanical behavior of MgS and Mg{sub 1−x}TM{sub x}S; all compounds studied here are mechanically stable and exhibit a strong anisotropic behavior. - Highlights: • Our results could be a prediction for coming works. • According to our results of electronic properties: Mg{sub 0.75}Co{sub 0.25}S is metal. Mg{sub 0.75}Mn{sub 0.25}S, Mg{sub 0.75}Fe{sub 0.25}S and Mg{sub 0.75}Ni{sub 0.25}S exhibit half-metallic ferromagnetic behavior with 100% spin polarization at Fermi level. • We found that MgS and Mg{sub 0.75}TM{sub 0.25}S (TM=Mn, Fe, Co and Ni) compounds are mechanically stable, ductile materials and have an anisotropic Young's Modulus. • It is likely that these materials have a high Curie temperature.

  2. Elastic properties of sub-stoichiometric nitrogen ion implanted silicon

    Energy Technology Data Exchange (ETDEWEB)

    Sarmanova, M.F., E-mail: marina.sarmanova@iom-leipzig.de [Leibniz Institute of Surface Modification, D-04318 Leipzig (Germany); Karl, H. [University Augsburg, Institute of Physics, D-86135 Augsburg (Germany); Mändl, S.; Hirsch, D. [Leibniz Institute of Surface Modification, D-04318 Leipzig (Germany); Mayr, S.G.; Rauschenbach, B. [Leibniz Institute of Surface Modification, D-04318 Leipzig (Germany); University Leipzig, Institute for Experimental Physics II, D-04103 Leipzig (Germany)

    2015-04-15

    Elastic properties of sub-stoichiometric nitrogen implanted silicon were measured with nanometer-resolution using contact resonance atomic force microscopy (CR-AFM) as function of ion fluence and post-annealing conditions. The determined range of indentation moduli was between 100 and 180 GPa depending on the annealing duration and nitrogen content. The high indentation moduli can be explained by formation of Si–N bonds, as verified by X-ray photoelectron spectroscopy.

  3. 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)

  4. Moisture Comfort and Antibacterial Properties of Elastic Warp-Knitted Fabrics

    Directory of Open Access Journals (Sweden)

    Yu Zhi-Cai

    2015-03-01

    Full Text Available Multifunction elastic warp-knitted fabrics were fabricated on a crochet machine with the use of metal composite yarns/viscose yarn and bamboo polyester/ crisscross-section polyester hybrid yarns as the front face and back face of the knitted fabric structure, respectively. We investigated the effect of the blend ratio of bamboo charcoal/ crisscross-section polyester multiply yarns on the fabric's moisture comfort properties, such as water vapour transmission (WVT, water evaporation rate (WER, and water absorbency. The results showed that blending ratio significantly influenced WVT and WER. Moreover, antibacterial activity of the elastic warp- knitted fabric was tested against Staphylococcus aureus and Escherichia coli in accordance with AATCC 90-2011. Finally, the extension- stress value curves were used to analyse the elastic stretching property, and the fabric exhibited greater breaking elongation and lower stress value in the walewise than in the weft direction.

  5. Elastic and thermal properties of silicon compounds from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Haijun; Zhu, H.J. [Yancheng Institute of Technology (China). School of Materials Engineering; Cheng, W.H. [Yancheng Institute of Technology (China). Dept. of Light Chemical Engineering; Xie, L.H. [Sichuan Normal Univ., Chengdu (China). Inst. of Solid State Physics and School of Physics and Electronic Engineering

    2016-11-01

    The structural and elastic properties of V-Si (V{sub 3}Si, VSi{sub 2}, V{sub 5}Si{sub 3}, and V{sub 6}Si{sub 5}) compounds are studied by using first-principles method. The calculated equilibrium lattice parameters and formation enthalpy are in good agreement with the available experimental data and other theoretical results. The calculated results indicate that the V-Si compounds are mechanically stable. Elastic properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also obtained. The elastic anisotropies of V-Si compounds are investigated via the three-dimensional (3D) figures of directional dependences of reciprocals of Young's modulus. Finally, based on the quasi-harmonic Debye model, the internal energy, Helmholtz free energy, entropy, heat capacity, thermal expansion coefficient, Grueneisen parameter, and Debye temperature of V-Si compounds have been calculated.

  6. Elastic properties of liquid and solid argon in nanopores

    International Nuclear Information System (INIS)

    Schappert, Klaus; Pelster, Rolf

    2013-01-01

    We have measured sorption isotherms and determined the intrinsic longitudinal elastic modulus β Ar,ads of nanoconfined material via ultrasonic measurements combined with a special effective medium analysis. In the liquid regime the adsorbate only contributes to the measured effective properties when the pores are completely filled and the modulus is bulklike. At partial fillings its contribution is cancelled out by the high compressibility of the vapour phase. In contrast, at lower temperatures frozen argon as well as underlying liquid surface layers cause a linear increase of the effective longitudinal modulus upon filling. During sorption the contribution of the liquid surface layers near the pore wall β Ar,surf increases with the thickness of the solid layers reaching the bulk value β Ar,liquid only in the limit of complete pore filling. We interpret this effect as due to the gradual stiffening of the solid argon membrane. The measurements and their analysis show that longitudinal ultrasonic waves are well suited to the study of the elastic properties and liquid–solid phase transitions in porous systems. This method should also help to detect the influence of nanoconfinement on elastic properties in further research. (paper)

  7. An H(∞) approach for elasticity properties reconstruction.

    Science.gov (United States)

    Liu, Huafeng; Hu, Hongjie; Sinusas, Albert J; Shi, Pengcheng

    2012-01-01

    Quantification of object elasticity properties has significant technical implications as well as important practical applications, such as medical disease diagnosis. In general, given noisy measurements on the kinematic states of the objects from imaging data, the aim is to recover the elasticity parameters for assumed material constitutive models of the objects. The implementation is complicated caused by the large dimensionality of the parameters. Various versions of the least-square (LS) methods have been widely used, which, however, do not perform well under reasonably realistic levels of disturbances. Another popular strategy, based on the extended Kalman filter (EKF), is also far from optimal and subject to divergence if either the initializations are poor or the noises are not Gaussian. In this paper, the authors propose a robust system identification paradigm for the quantitative analysis of object elasticity. It is derived and extended from the H(∞) filtering principles and is particularly powerful for real-world situations where the types and levels of the disturbances are unknown. Using synthetic data, the authors investigate the sensitivity of the strategies toward different types (Gaussian and Poisson) and levels of noises, as well as various initializations. The experimental results show consistently superior performance of the proposed method over the LS and EKF algorithms in reliably identifying object elastic modulus distributions. Results from phase contrast imaging data of canine hearts and human MRI data are also presented, which demonstrate the power of the framework.

  8. Elastic properties of Sr- and Mg-doped lanthanum gallate at elevated temperature

    Science.gov (United States)

    Okamura, T.; Shimizu, S.; Mogi, M.; Tanimura, M.; Furuya, K.; Munakata, F.

    The elastic moduli, i.e., Young's modulus, shear modulus and Poisson's ratio, of a sintered La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ bulk have been experimentally determined in the temperature range from room temperature to 1373 K using a resonance technique. Anomalous elastic properties were observed over a wide temperature range from 473 to 1173 K. In the results for internal friction and in X-ray diffraction measurements at elevated temperature, two varieties of structural changes were seen in La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ in the examined temperature range. The results agreed with the findings of a previous crystallographic study of the same composition system by Slater et al. In addition, the temperature range in which a successive structural change occurred in La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ was the same as that exhibiting the anomalous elastic properties. Taking all the results together, it can be inferred that the successive structural change in the significant temperature range is responsible for the elastic property anomaly of La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ.

  9. 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

  10. Elastic properties of LaSnxNi5-x compounds

    International Nuclear Information System (INIS)

    Yeheskel, O.; Nattrass, C.E.; Leisure, R.G.; Jacob, I.; Bowman, R.C. Jr.

    2004-01-01

    Ultrasonic methods were used to measure the room-temperature elastic moduli of polycrystalline LaSn x Ni 5-x compounds for 0≤x≤0.5. These materials are of great importance for their hydrogen storage properties. The samples, prepared by a hot isostatic pressing method, had near-theoretical densities with calculated porosities ranging from 0 to 1.5%. The porosity-corrected moduli decreased with increasing x. Poisson's ratio was approximately constant at 0.314 for all the compounds. The Debye temperature, calculated from the RT polycrystalline moduli, decreased from 359 to 344 K as x increased from 0 to 0.5. The results were used to calculate the elastic interaction energy of an interstitial hydrogen atom with the strain fields of all the other interstitial hydrogen. This energy was in turn used to calculate the critical temperature below which phase separation occurs in LaM x Ni 5-x H y compounds (M=Sn or Al). It was found that the critical temperature decreases with increasing x, confirming in a more general way a conclusion drawn for a specific case from earlier thermodynamic measurements. It is suggested that the lowering of the critical temperature plays a role in limiting the width of the plateaus in pressure-composition isotherms for the two-phase regions of these compounds. This suggestion implies a relation between the elastic properties and the maximum hydrogen capacity

  11. Influence of the Number of Passes under Equal-Channel Angular Pressing on the Elastic-Plastic Properties, Durability, and Defect Structure of the Al+0.2 wt % Sc Alloy

    Czech Academy of Sciences Publication Activity Database

    Betekhtin, V. I.; Sklenička, Václav; Saxl, Ivan; Kardashev, B. K.; Kadomtsev, A. G.; Narykova, M. V.

    52 2010, č. 8 (2010), s. 1629-1636 ISSN 1063-7834 Institutional research plan: CEZ:AV0Z20410507; CEZ:AV0Z10190503 Keywords : equal-channel angular pressing (ECAP) * severe plastic deformation * ultrafine-grained material * elastic-plastic properties Subject RIV: JG - Metallurgy Impact factor: 0.727, year: 2010

  12. Local elastic properties of nano-confined fluids: A density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Zongli, E-mail: zongli_sun@163.com [Science and Technology College, North China Electric Power University, Baoding 071051 (China); Kang, Yanshuang [College of Science, Agriculture University of Hebei, Baoding 071001 (China)

    2014-05-01

    The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.

  13. Local elastic properties of nano-confined fluids: A density functional study

    International Nuclear Information System (INIS)

    Sun, Zongli; Kang, Yanshuang

    2014-01-01

    The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.

  14. Theoretical study of the elastic properties of titanium nitride

    Institute of Scientific and Technical Information of China (English)

    Jingdong CHEN; Yinglu ZHAO; Benhai YU; Chunlei WANG; Deheng SHI

    2009-01-01

    The equilibrium lattice parameter, relative volume V/Vo, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio plane-wave pseudopotential (PW-PP) method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs func-tions.

  15. Visco-piezo-elastic parameter estimation in laminated plate structures

    DEFF Research Database (Denmark)

    Araujo, A. L.; Mota Soares, C. M.; Herskovits, J.

    2009-01-01

    A parameter estimation technique is presented in this article, for identification of elastic, piezoelectric and viscoelastic properties of active laminated composite plates with surface-bonded piezoelectric patches. The inverse method presented uses experimental data in the form of a set of measu...

  16. 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.

  17. Determination of prestress and elastic properties of virus capsids

    Science.gov (United States)

    Aggarwal, Ankush

    2018-03-01

    Virus capsids are protein shells that protect the virus genome, and determination of their mechanical properties has been a topic of interest because of their potential use in nanotechnology and therapeutics. It has been demonstrated that stresses exist in virus capsids, even in their equilibrium state, due to their construction. These stresses, termed "prestresses" in this study, closely affect the capsid's mechanical behavior. Three methods—shape-based metric, atomic force microscope indentation, and molecular dynamics—have been proposed to determine the capsid elastic properties without fully accounting for prestresses. In this paper, we theoretically analyze the three methods used for mechanical characterization of virus capsids and numerically investigate how prestresses affect the capsid's mechanical properties. We consolidate all the results and propose that by using these techniques collectively, it is possible to accurately determine both the mechanical properties and prestresses in capsids.

  18. Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

    KAUST Repository

    Moon, Juhyuk

    2012-06-04

    The structure and elasticity of tricalcium aluminate (C 3A) have been experimentally and theoretically studied. From high-pressure X-ray diffraction experiments, the bulk modulus of 102(6) and 110(3) GPa were obtained by fitting second- and third-order finite strain equation of state, respectively. First-principles calculations with a generalized gradient approximation gave an isotropic bulk modulus of 102.1 GPa and an isothermal bulk modulus of 106.0 GPa. The static calculations using the exchange-correlation functional show an excellent agreement with the experimental measurements. Based on the agreement, accurate elastic constants and other elastic moduli were computed. The slight difference of behavior at high pressure can be explained by the infiltration of pressure-transmitting silicone oil into structural holes in C 3A. The computed elastic and mechanical properties will be useful in understanding structural and mechanical properties of cementitious materials, particularly with the increasing interest in the advanced applications at the nanoscale. © 2012 The American Ceramic Society.

  19. Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

    KAUST Repository

    Moon, Juhyuk; Yoon, Seyoon; Wentzcovitch, Renata M.; Clark, Simon M.; Monteiro, Paulo J.M.

    2012-01-01

    The structure and elasticity of tricalcium aluminate (C 3A) have been experimentally and theoretically studied. From high-pressure X-ray diffraction experiments, the bulk modulus of 102(6) and 110(3) GPa were obtained by fitting second- and third-order finite strain equation of state, respectively. First-principles calculations with a generalized gradient approximation gave an isotropic bulk modulus of 102.1 GPa and an isothermal bulk modulus of 106.0 GPa. The static calculations using the exchange-correlation functional show an excellent agreement with the experimental measurements. Based on the agreement, accurate elastic constants and other elastic moduli were computed. The slight difference of behavior at high pressure can be explained by the infiltration of pressure-transmitting silicone oil into structural holes in C 3A. The computed elastic and mechanical properties will be useful in understanding structural and mechanical properties of cementitious materials, particularly with the increasing interest in the advanced applications at the nanoscale. © 2012 The American Ceramic Society.

  20. The Effect of Knitting Parameter and Finishing on Elastic Property of PET/PBT Warp Knitted Fabric

    Directory of Open Access Journals (Sweden)

    Chen Qing

    2017-12-01

    Full Text Available This study investigated the elastic elongation and elastic recovery of the elastic warp knittedfabric made of PET( polyethylene terephthalate and PBT(polybutylene terephthalate filament. Using 50/24F PET and 50D/24F PBT in two threadingbars, the tricot, locknit and satin warp knitted fabrics were produced on the E28 tricot warpknitting machine. The knitting parameters influencing the elastic elongation under 100N wereanalyzed in terms of fabric structure, yarn run-in speed and drawing density set on machine.Besides, dyeing temperature and heat setting temperature/time were also examined in order toretain proper elastic elongation and elastic recovery. The relationship between elastic elongationand knitting parameter and finishing parameter were analyzed. Finally, the elastic recovery ofPET/PBT warp knitted fabric was examined to demonstrate the elastic property of final finishedfabric. This study could help us to further exploit the use of PET/PBT warp knitted fabric in thedevelopment of elastic garment in future.

  1. Building alternate protein structures using the elastic network model.

    Science.gov (United States)

    Yang, Qingyi; Sharp, Kim A

    2009-02-15

    We describe a method for efficiently generating ensembles of alternate, all-atom protein structures that (a) differ significantly from the starting structure, (b) have good stereochemistry (bonded geometry), and (c) have good steric properties (absence of atomic overlap). The method uses reconstruction from a series of backbone framework structures that are obtained from a modified elastic network model (ENM) by perturbation along low-frequency normal modes. To ensure good quality backbone frameworks, the single force parameter ENM is modified by introducing two more force parameters to characterize the interaction between the consecutive carbon alphas and those within the same secondary structure domain. The relative stiffness of the three parameters is parameterized to reproduce B-factors, while maintaining good bonded geometry. After parameterization, violations of experimental Calpha-Calpha distances and Calpha-Calpha-Calpha pseudo angles along the backbone are reduced to less than 1%. Simultaneously, the average B-factor correlation coefficient improves to R = 0.77. Two applications illustrate the potential of the approach. (1) 102,051 protein backbones spanning a conformational space of 15 A root mean square deviation were generated from 148 nonredundant proteins in the PDB database, and all-atom models with minimal bonded and nonbonded violations were produced from this ensemble of backbone structures using the SCWRL side chain building program. (2) Improved backbone templates for homology modeling. Fifteen query sequences were each modeled on two targets. For each of the 30 target frameworks, dozens of improved templates could be produced In all cases, improved full atom homology models resulted, of which 50% could be identified blind using the D-Fire statistical potential. (c) 2008 Wiley-Liss, Inc.

  2. An elastic-plastic contact model for line contact structures

    Science.gov (United States)

    Zhu, Haibin; Zhao, Yingtao; He, Zhifeng; Zhang, Ruinan; Ma, Shaopeng

    2018-06-01

    Although numerical simulation tools are now very powerful, the development of analytical models is very important for the prediction of the mechanical behaviour of line contact structures for deeply understanding contact problems and engineering applications. For the line contact structures widely used in the engineering field, few analytical models are available for predicting the mechanical behaviour when the structures deform plastically, as the classic Hertz's theory would be invalid. Thus, the present study proposed an elastic-plastic model for line contact structures based on the understanding of the yield mechanism. A mathematical expression describing the global relationship between load history and contact width evolution of line contact structures was obtained. The proposed model was verified through an actual line contact test and a corresponding numerical simulation. The results confirmed that this model can be used to accurately predict the elastic-plastic mechanical behaviour of a line contact structure.

  3. Ab initio study of the elastic properties of single and polycrystal TiO{sub 2}, ZrO{sub 2} and HfO{sub 2} in the cotunnite structure

    Energy Technology Data Exchange (ETDEWEB)

    Caravaca, M A; Mino, J C; Perez, V J [Departamento de Fisico-Quimica, Facultad de Ingenieria, UNNE, Avenida Las Heras 727, CP 3500, Resistencia (Argentina); Casali, R A; Ponce, C A [Departamento de Fisica, Facultad de Ciencias Exactas y Naturales y Agrimensura UNNE, Avenida Libertad 5600, CP 3400, Corrientes (Argentina)

    2009-01-07

    In this work, we study theoretically the elastic properties of the orthorhombic (Pnma) high-pressure phase of IV-B group oxides: titania, zirconia and hafnia. By means of the self-consistent SIESTA code, pseudopotentials, density functional theory in the LDA and GGA approximations, the total energies, hydrostatic pressures and stress tensor components are calculated. From the stress-strain relationships, in the linear regime, the elastic constants C{sub ij} are determined. Derived elastic constants, such as bulk, Young's and shear modulus, Poisson coefficient and brittle/ductile behavior are estimated with the polycrystalline approach, using Voigt-Reuss-Hill theories. We have found that C{sub 11}, C{sub 22} and C{sub 33} elastic constants of hafnia and zirconia show increased strength with respect to the experimental values of the normal phase, P 2{sub 1}/c. A similar situation applies to titania if these constants are compared with its normal phase, rutile. However, shear elastic constants C{sub 44}, C{sub 55} and C{sub 66} are similar to the values found in the normal phase. This fact increases the compound anisotropy as well as its ductile behavior. The dependence of unit-cell volumes under hydrostatic pressures is also analyzed. P-V data, fitted to third-order Birch-Murnaghan equations of state, provide the bulk modulus B{sub 0} and its pressure derivatives B'{sub 0}. In this case, LDA estimations show good agreement with respect to recent measured bulk moduli of ZrO{sub 2} and HfO{sub 2}. Thermo-acoustic properties, e.g. the propagation speed of transverse, longitudinal elastic waves together with associated Debye temperatures, are also estimated.

  4. Hardrock Elastic Physical Properties: Birch's Seismic Parameter Revisited

    Science.gov (United States)

    Wu, M.; Milkereit, B.

    2014-12-01

    Identifying rock composition and properties is imperative in a variety of fields including geotechnical engineering, mining, and petroleum exploration, in order to accurately make any petrophysical calculations. Density is, in particular, an important parameter that allows us to differentiate between lithologies and estimate or calculate other petrophysical properties. It is well established that compressional and shear wave velocities of common crystalline rocks increase with increasing densities (i.e. the Birch and Nafe-Drake relationships). Conventional empirical relations do not take into account S-wave velocity. Physical properties of Fe-oxides and massive sulfides, however, differ significantly from the empirical velocity-density relationships. Currently, acquiring in-situ density data is challenging and problematic, and therefore, developing an approximation for density based on seismic wave velocity and elastic moduli would be beneficial. With the goal of finding other possible or better relationships between density and the elastic moduli, a database of density, P-wave velocity, S-wave velocity, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio was compiled based on a multitude of lab samples. The database is comprised of isotropic, non-porous metamorphic rock. Multi-parameter cross plots of the various elastic parameters have been analyzed in order to find a suitable parameter combination that reduces high density outliers. As expected, the P-wave velocity to S-wave velocity ratios show no correlation with density. However, Birch's seismic parameter, along with the bulk modulus, shows promise in providing a link between observed compressional and shear wave velocities and rock densities, including massive sulfides and Fe-oxides.

  5. Method of determining elastic and plastic mechanical properties of ceramic materials using spherical indenters

    Science.gov (United States)

    Adler, Thomas A.

    1996-01-01

    The invention pertains a method of determining elastic and plastic mechanical properties of ceramics, intermetallics, metals, plastics and other hard, brittle materials which fracture prior to plastically deforming when loads are applied. Elastic and plastic mechanical properties of ceramic materials are determined using spherical indenters. The method is most useful for measuring and calculating the plastic and elastic deformation of hard, brittle materials with low values of elastic modulus to hardness.

  6. Density functional theory investigation of elastic properties and martensitic transformation of Ti-Ta alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Tanmoy; Rogal, Jutta; Drautz, Ralf [Interdisciplinary Centre for Advanced Materials Simulation, Ruhr- Universitaet Bochum (Germany)

    2016-07-01

    Ti-Ta alloys are considered as promising materials for high temperature shape memory alloys as well as biomedical applications. The properties of these alloys have been shown to be strongly composition dependent. The temperature for the martensitic transformation between the high temperature cubic austenite and the low temperature orthorhombic martensite decreases linearly with increasing Ta content. Likewise, the elastic properties show clear trends with changing composition. We use density functional theory to investigate the involved phases in Ti-Ta where the disordered phases are treated by special quasi-random structures. To compare the stability of the involved phases as a function of temperature we calculate free energies using the quasi-harmonic Debye model. The obtained trends in the stability are consistent with experimentally measured transformation temperatures. Furthermore, we determine elastic properties which are in good agreement with experimentally observed trends.

  7. pp Elastic Scattering at LHC and Nucleon Structure

    CERN Document Server

    Islam, M M; Prokudin, A V

    2003-01-01

    High energy elastic pp differential cross section at LHC at the c.m. energy 14 TeV is predicted using the asymptotic behavior of tot(s) and (s), and the measured p differential cross section at =546 GeV. The phenomenological investigation has progressively led to an effective field theory model that describes the nucleon as a chiral bag embedded in a quark-antiquark condensed ground state. The measurement of pp elastic scattering at LHC up to large |t| 10 GeV2 by the TOTEM group will be crucial to test this structure of the nucleon.

  8. $pp$ Elastic Scattering at LHC and Nucleon Structure

    CERN Document Server

    Islam, M M; Prokudin, A V

    2003-01-01

    High energy elastic pp differential cross section at LHC at the c.m. energy 14 TeV is predicted using the asymptotic behavior of sigma-tot(s) and rho(s), and the measured pbar-p differential cross section at sqrt{s}=546 GeV. The phenomenological investigation has progressively led to an effective field theory model that describes the nucleon as a chiral bag embedded in a quark-antiquark condensed ground state. The measurement of pp elastic scattering at LHC up to large |t| >~ 10 GeV^2 by the TOTEM group will be crucial to test this structure of the nucleon.

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

    OpenAIRE

    Elżbieta Piesowicz; Sandra Paszkiewicz; Anna Szymczyk

    2016-01-01

    A series of poly(trimethylene terephthalate)-block-poly(ethylene oxide) (PTT-b-PEOT) copolymers with different compositions of rigid PTT and flexible PEOT segments were synthesized via condensation in the melt. The influence of the block length and the block ratio on the micro-separated phase structure and elastic properties of the synthesized multiblock copolymers was studied. The PEOT segments in these copolymers were kept constant at 1130, 2130 or 3130 g/mol, whereas the PTT content varied...

  10. Structural aspects of elastic deformation of a metallic glass

    International Nuclear Information System (INIS)

    Hufnagel, T. C.; Ott, R. T.; Almer, J.

    2006-01-01

    We report the use of high-energy x-ray scattering to measure strain in a Zr 57 Ti 5 Cu 20 Ni 8 Al 10 bulk metallic glass in situ during uniaxial compression in the elastic regime up to stresses of approximately 60% of the yield stress. The strains extracted in two ways--directly from the normalized scattering data and from the pair correlation functions--are in good agreement with each other for length scales greater than 4 A. The elastic modulus calculated on the basis of this strain is in good agreement with that reported for closely related amorphous alloys based on macroscopic measurements. The strain measured for atoms in the nearest-neighbor shell, however, is smaller than that for more distant shells, and the effective elastic modulus calculated from the strain on this scale is therefore larger, comparable to crystalline alloys of similar composition. These observations are in agreement with previously proposed models in which the nominally elastic deformation of a metallic glass has a significant anelastic component due to atomic rearrangements in topologically unstable regions of the structure. We also observe that the distribution of the atomic-level stresses in the glass becomes more uniform during loading. This implies that the stiffness of metallic glasses may have an entropic contribution, analogous to the entropic contribution in rubber elasticity

  11. Phase stability and elastic properties of Cr-V alloys

    Science.gov (United States)

    Gao, M. C.; Suzuki, Y.; Schweiger, H.; Doǧan, Ö. N.; Hawk, J.; Widom, M.

    2013-02-01

    V is the only element in the periodic table that forms a complete solid solution with Cr and thus is particularly important in alloying strategy to ductilize Cr. This study combines first-principles density functional theory calculations and experiments to investigate the phase stability and elastic properties of Cr-V binary alloys. The cluster expansion study reveals the formation of various ordered compounds at low temperatures that were not previously known. These compounds become unstable due to the configurational entropy of bcc solid solution as the temperature is increased. The elastic constants of ordered and disordered compounds are calculated at both T = 0 K and finite temperatures. The overall trends in elastic properties are in agreement with measurements using the resonant ultrasound spectroscopy method. The calculations predict that addition of V to Cr decreases both the bulk modulus and the shear modulus, and enhances the Poisson’s ratio, in agreement with experiments. Decrease in the bulk modulus is correlated to decrease in the valence electron density and increase in the lattice constant. An enhanced Poisson’s ratio for bcc Cr-V alloys (compared to pure Cr) is associated with an increased density of states at the Fermi level. Furthermore, the difference charge density in the bonding region in the (110) slip plane is highest for pure Cr and decreases gradually as V is added. The present calculation also predicts a negative Cauchy pressure for pure Cr, and it becomes positive upon alloying with V. The intrinsic ductilizing effect from V may contribute, at least partially, to the experimentally observed ductilizing phenomenon in the literature.

  12. Phase stability and elastic properties of Cr-V alloys

    Energy Technology Data Exchange (ETDEWEB)

    Gao, M C; Suzuki, Y; Schweiger, H; Doğan, Ö N; Hawk, J; Widom, M

    2013-01-23

    V is the only element in the periodic table that forms a complete solid solution with Cr and thus is particularly important in alloying strategy to ductilize Cr. This study combines first-principles density functional theory calculations and experiments to investigate the phase stability and elastic properties of Cr–V binary alloys. The cluster expansion study reveals the formation of various ordered compounds at low temperatures that were not previously known. These compounds become unstable due to the configurational entropy of bcc solid solution as the temperature is increased. The elastic constants of ordered and disordered compounds are calculated at both T = 0 K and finite temperatures. The overall trends in elastic properties are in agreement with measurements using the resonant ultrasound spectroscopy method. The calculations predict that addition of V to Cr decreases both the bulk modulus and the shear modulus, and enhances the Poisson’s ratio, in agreement with experiments. Decrease in the bulk modulus is correlated to decrease in the valence electron density and increase in the lattice constant. An enhanced Poisson’s ratio for bcc Cr–V alloys (compared to pure Cr) is associated with an increased density of states at the Fermi level. Furthermore, the difference charge density in the bonding region in the (110) slip plane is highest for pure Cr and decreases gradually as V is added. The present calculation also predicts a negative Cauchy pressure for pure Cr, and it becomes positive upon alloying with V. The intrinsic ductilizing effect from V may contribute, at least partially, to the experimentally observed ductilizing phenomenon in the literature.

  13. Electronic, elastic, acoustic and optical properties of cubic TiO2: A DFT approach

    International Nuclear Information System (INIS)

    Mahmood, Tariq; Cao, Chuanbao; Tahir, Muhammad; Idrees, Faryal; Ahmed, Maqsood; Tanveer, M.; Aslam, Imran; Usman, Zahid; Ali, Zulfiqar; Hussain, Sajad

    2013-01-01

    The electronic, elastic, acoustic and optical properties of cubic phases TiO 2 fluorite and pyrite are investigated using the first principles calculations. We have employed five different exchange–correlation functions within the local density and generalized gradient approximations using the ultrasoft plane wave pseudopotential method. The calculated band structures of cubic-TiO 2 elucidate that the TiO 2 fluorite and pyrite are direct and indirect semiconductors in contrast to the previous findings. From our studied properties such as bulk and shear moduli, elastic constants C 44 and Debye temperature for TiO 2 fluorite and pyrite, we infer that both the cubic phases are not superhard materials and the pyrite phase is harder than fluorite. The longitudinal and transversal acoustic wave speeds for both phases in the directions [100], [110] and [111] are determined using the pre-calculated elastic constants. In addition, we also calculate the optical properties such as dielectric function, absorption spectrum, refractive index and energy loss function using the pre-optimized structure. On the observation of optical properties TiO 2 fluorite phase turn out to be more photocatalytic than pyrite

  14. 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.

  15. Ultrasonic measurement of high burn-up fuel elastic properties

    International Nuclear Information System (INIS)

    Laux, D.; Despaux, G.; Augereau, F.; Attal, J.; Gatt, J.; Basini, V.

    2006-01-01

    The ultrasonic method developed for the evaluation of high burn-up fuel elastic properties is presented hereafter. The objective of the method is to provide data for fuel thermo-mechanical calculation codes in order to improve industrial nuclear fuel and materials or to design new reactor components. The need for data is especially crucial for high burn-up fuel modelling for which the fuel mechanical properties are essential and for which a wide range of experiments in MTR reactors and high burn-up commercial reactor fuel examinations have been included in programmes worldwide. To contribute to the acquisition of this knowledge the LAIN activity is developing in two directions. First one is development of an ultrasonic focused technique adapted to active materials study. This technique was used few years ago in the EdF laboratory in Chinon to assess the ageing of materials under irradiation. It is now used in a hot cell at ITU Karlsruhe to determine the elastic moduli of high burnup fuels from 0 to 110 GWd/tU. Some of this work is presented here. The second on going programme is related to the qualification of acoustic sensors in nuclear environments, which is of a great interest for all the methods, which work, in a hostile nuclear environment

  16. Elastic stability of cylindrical shells with soft elastic cores: Biomimicking natural tubular structures

    Science.gov (United States)

    Karam, Gebran Nizar

    1994-01-01

    Thin walled cylindrical shell structures are widespread in nature: examples include plant stems, porcupine quills, and hedgehog spines. All have an outer shell of almost fully dense material supported by a low density, cellular core. In nature, all are loaded in combination of axial compression and bending: failure is typically by buckling. Natural structures are often optimized. Here we have analyzed the elastic buckling of a thin cylindrical shell supported by an elastic core to show that this structural configuration achieves significant weight saving over a hollow cylinder. The results of the analysis are compared with data from an extensive experimental program on uniaxial compression and four point bending tests on silicone rubber shells with and without compliant foam cores. The analysis describes the results of the mechanical tests well. Characterization of the microstructures of several natural tubular structures with foamlike cores (plant stems, quills, and spines) revealed them to be close to the optimal configurations predicted by the analytical model. Biomimicking of natural cylindrical shell structures and evolutionary design processes may offer the potential to increase the mechanical efficiency of engineering cylindrical shells.

  17. Elastic properties of Na2 O–ZnO–ZnF2 –B2 O3 oxyfluoride glasses

    Indian Academy of Sciences (India)

    Administrator

    Elastic properties of borate glasses through ultrasound velocity measurements is one of the important techniques to elucidate the structure of glasses, since their properties have direct bearing on the bonding and interatomic forces. Sound velocity measurement at ultrasonic fre- quencies is used to determine the mechanical ...

  18. Effect of ionizing radiation on visco-elastic properties of polymethyl-methacrylate and poly-4-methylpentene-1

    International Nuclear Information System (INIS)

    Perepechko, I.I.; Mar'yasin, B.Ya.

    1978-01-01

    The effect of γ radiation on visco-elastic properties of polymethylmethacrylate (PMMA) and poly-4-methylpentene-1 (P4MPI) has been investigated by the method of the forced resonance oscillations of a cantilevered specimen. It has been shown, that the variation of the dynamic elasticity modulus of amorphous polymer when the irradiation dose increases, considerable depends on the polymer physical state during the measurement. The irradiated polymer is a binary mixture of radiolysis low-molecular products and polymer itself. The value of elasticity modulus in such a mixture is defined by the modules of different components. More complex than in PMMA in the effect of γ-radiation upon the P4MPI visco-elastic behaviour. During the P4MPI irradiation, the rebuilding of polymer supermolecular structure takes place, which results in the variation of the dynamic elasticity modulus values and in the intensity of peaks of mechanical losses

  19. Strength conditions for the elastic structures with a stress error

    Science.gov (United States)

    Matveev, A. D.

    2017-10-01

    As is known, the constraints (strength conditions) for the safety factor of elastic structures and design details of a particular class, e.g. aviation structures are established, i.e. the safety factor values of such structures should be within the given range. It should be noted that the constraints are set for the safety factors corresponding to analytical (exact) solutions of elasticity problems represented for the structures. Developing the analytical solutions for most structures, especially irregular shape ones, is associated with great difficulties. Approximate approaches to solve the elasticity problems, e.g. the technical theories of deformation of homogeneous and composite plates, beams and shells, are widely used for a great number of structures. Technical theories based on the hypotheses give rise to approximate (technical) solutions with an irreducible error, with the exact value being difficult to be determined. In static calculations of the structural strength with a specified small range for the safety factors application of technical (by the Theory of Strength of Materials) solutions is difficult. However, there are some numerical methods for developing the approximate solutions of elasticity problems with arbitrarily small errors. In present paper, the adjusted reference (specified) strength conditions for the structural safety factor corresponding to approximate solution of the elasticity problem have been proposed. The stress error estimation is taken into account using the proposed strength conditions. It has been shown that, to fulfill the specified strength conditions for the safety factor of the given structure corresponding to an exact solution, the adjusted strength conditions for the structural safety factor corresponding to an approximate solution are required. The stress error estimation which is the basis for developing the adjusted strength conditions has been determined for the specified strength conditions. The adjusted strength

  20. Effect of alloying on elastic properties of ZrN based transition metal nitride alloys

    KAUST Repository

    Kanoun, Mohammed; Goumri-Said, Souraya

    2014-01-01

    We report the effect of composition and metal sublattice substitutional element on the structural, elastic and electronic properties of ternary transition metal nitrides Zr1-xMxN with M=Al, Ti, Hf, V, Nb, W and Mo. The analysis of the elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio provides insights regarding the mechanical behavior of Zr1-xMxN. We predict that ternary alloys are more ductile compared to their parent binary compounds. The revealed trend in the mechanical behavior might help for experimentalists on the ability of tuning the mechanical properties during the alloying process by varying the concentration of the transition metal. © 2014 Elsevier B.V.

  1. Effect of alloying on elastic properties of ZrN based transition metal nitride alloys

    KAUST Repository

    Kanoun, Mohammed

    2014-09-01

    We report the effect of composition and metal sublattice substitutional element on the structural, elastic and electronic properties of ternary transition metal nitrides Zr1-xMxN with M=Al, Ti, Hf, V, Nb, W and Mo. The analysis of the elastic constants, bulk modulus, shear modulus, Young\\'s modulus, and Poisson\\'s ratio provides insights regarding the mechanical behavior of Zr1-xMxN. We predict that ternary alloys are more ductile compared to their parent binary compounds. The revealed trend in the mechanical behavior might help for experimentalists on the ability of tuning the mechanical properties during the alloying process by varying the concentration of the transition metal. © 2014 Elsevier B.V.

  2. Computing elastic anisotropy to discover gum-metal-like structural alloys

    Science.gov (United States)

    Winter, I. S.; de Jong, M.; Asta, M.; Chrzan, D. C.

    2017-08-01

    The computer aided discovery of structural alloys is a burgeoning but still challenging area of research. A primary challenge in the field is to identify computable screening parameters that embody key structural alloy properties. Here, an elastic anisotropy parameter that captures a material's susceptibility to solute solution strengthening is identified. The parameter has many applications in the discovery and optimization of structural materials. As a first example, the parameter is used to identify alloys that might display the super elasticity, super strength, and high ductility of the class of TiNb alloys known as gum metals. In addition, it is noted that the parameter can be used to screen candidate alloys for shape memory response, and potentially aid in the optimization of the mechanical properties of high-entropy alloys.

  3. Stress effects on the elastic properties of amorphous polymeric materials

    Energy Technology Data Exchange (ETDEWEB)

    Caponi, S., E-mail: silvia.caponi@cnr.it, E-mail: silvia.corezzi@unipg.it [Istituto Officina dei Materiali del CNR (CNR-IOM) - Unità di Perugia, c/o Dipartimento di Fisica e Geologia, Perugia I-06100 (Italy); Corezzi, S., E-mail: silvia.caponi@cnr.it, E-mail: silvia.corezzi@unipg.it [Dipartimento di Fisica e Geologia, Università di Perugia, Via A. Pascoli, I-06100 Perugia (Italy); CNR-ISC (Istituto dei Sistemi Complessi), c/o Università di Roma “LaSapienza,” Piazzale A. Moro 2, I-00185 Roma (Italy); Mattarelli, M. [NiPS Laboratory, Dipartimento di Fisica e Geologia, Università di Perugia, Via A. Pascoli, I-06100 Perugia (Italy); Fioretto, D. [Dipartimento di Fisica e Geologia, Università di Perugia, Via A. Pascoli, I-06100 Perugia (Italy)

    2014-12-07

    Brillouin light scattering measurements have been used to study the stress induced modification in the elastic properties of two glass forming polymers: polybutadiene and epoxy-amine resin, prototypes of linear and network polymers, respectively. Following the usual thermodynamic path to the glass transition, polybutadiene has been studied as a function of temperature from the liquid well into the glassy phase. In the epoxy resin, the experiments took advantage of the system ability to reach the glass both via the chemical vitrification route, i.e., by increasing the number of covalent bonds among the constituent molecules, as well as via the physical thermal route, i.e., by decreasing the temperature. Independently from the particular way chosen to reach the glassy phase, the measurements reveal the signature of long range tensile stresses development in the glass. The stress presence modifies both the value of the sound velocities and their mutual relationship, so as to break the generalized Cauchy-like relation. In particular, when long range stresses, by improvise sample cracking, are released, the frequency of longitudinal acoustic modes increases more than 10% in polybutadiene and ∼4% in the epoxy resin. The data analysis suggests the presence of at least two different mechanisms acting on different length scales which strongly affect the overall elastic behaviour of the systems: (i) the development of tensile stress acting as a negative pressure and (ii) the development of anisotropy which increases its importance deeper and deeper in the glassy state.

  4. Elastic properties of suspended multilayer WSe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Rui, E-mail: rui.zhang@ed.ac.uk; Cheung, Rebecca [Scottish Microelectronics Centre, Alexander Crum Brown Road, The University of Edinburgh, King' s Buildings, Edinburgh EH9 3FF (United Kingdom); Koutsos, Vasileios [Institute for Materials and Processes, School of Engineering, The University of Edinburgh, King' s Buildings, Edinburgh EH9 3FB (United Kingdom)

    2016-01-25

    We report the experimental determination of the elastic properties of suspended multilayer WSe{sub 2}, a promising two-dimensional (2D) semiconducting material combined with high optical quality. The suspended WSe{sub 2} membranes have been fabricated by mechanical exfoliation of bulk WSe{sub 2} and transfer of the exfoliated multilayer WSe{sub 2} flakes onto SiO{sub 2}/Si substrates pre-patterned with hole arrays. Then, indentation experiments have been performed on these membranes with an atomic force microscope. The results show that the 2D elastic modulus of the multilayer WSe{sub 2} membranes increases linearly while the prestress decreases linearly as the number of layers increases. The interlayer interaction in WSe{sub 2} has been observed to be strong enough to prevent the interlayer sliding during the indentation experiments. The Young's modulus of multilayer WSe{sub 2} (167.3 ± 6.7 GPa) is statistically independent of the thickness of the membranes, whose value is about two thirds of other most investigated 2D semiconducting transition metal dichalcogenides, namely, MoS{sub 2} and WS{sub 2}. Moreover, the multilayer WSe{sub 2} can endure ∼12.4 GPa stress and ∼7.3% strain without fracture or mechanical degradation. The 2D WSe{sub 2} can be an attractive semiconducting material for application in flexible optoelectronic devices and nano-electromechanical systems.

  5. Ferroelastic domains: mesoscopic mediators of elastic and diffusion properties of solids

    International Nuclear Information System (INIS)

    Redfern, S.A.T.

    2002-01-01

    Full text: Microstructure is well known to play a major role in determining the mechanical properties of a material such as its hardness, slip, ductility, and creep. Another important question is how microstructure affects the chemical reactivity of a material. Dislocations and vacancies greatly enhance transport of reactants, which increases reactivity. Fast diffusion is also believed to occur along grain boundaries, providing means for mass transport over distances of cm to metres. Here, however, I focus on the influence of (intra-grain) domain microstructures associated with structural phase transitions, in particular ferroelastic phase transitions and their associated domain walls. It has been found that these can cause a large increase in chemical reactivity. Examples include those found in measurement and computational simulation of transport and diffusion of Na and Li in perovskite structures and in quartz. It has been demonstrated that ferroelastic microstructure can exert a profound control on transport, providing a possible route to the synthesis and fabrication of novel devices. The bulk elastic properties of crystals are commonly affected by phase transitions occurring within them. For ferroelastic transitions Landau theory provides a good model of the critical behaviour of the elastic constants, with mean field behaviour being followed closely. But the influence of the microstructure that results from these transitions on the apparent elastic behaviour of materials can be even greater. The behaviour of the elastic storage modulus and elastic loss modulus of a strontium-calcium titanate perovskite as a function of temperature through the cubic-tetragonal phase transition. The large elastic loss ('tan delta') arises from the movement of domain walls under applied stress in the three-point bend geometry of the experiment, and their interaction with pinning centres and grain boundaries. The dynamics of domain movement and relaxation behave according to a

  6. 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.

  7. Elastic properties of Fe-bearing wadsleyite at high pressures

    Science.gov (United States)

    Mao, Z.; Jacobsen, S. D.; Jiang, F.; Smyth, J. R.; Holl, C. M.; Frost, D. J.; Duffy, T.

    2009-12-01

    The elastic properties of wadsleyite, thought to be the dominant phase from 410 to 520-km depth in the mantle, are essential to interpret the seismic images and profiles in the transition zone. Our previous experimental measurements showed that elasticity of Mg2SiO4 wadsleyite can be significantly reduced by hydration at high pressures (e.g. Mao et al., 2008a,b). These results provide the first constraints on the effect of hydration on the high-pressure sound velocities of wadsleyite, and are significantly important for identifying the potential hydrogen rich region in the Earth’s transition zone. Since mantle wadsleyite contains ~10 mol.% Fe, it is more important to investigate the combined effect of Fe and hydration on the elastic properties of wadsleyite. Here, we measured the single-crystal elasticity of wadsleyite with 1.0 wt.% H2O, Mg1.73Fe0.19SiO4H0.16, up to 12 GPa using Brillouin scattering. At ambient conditions, the aggregate bulk modulus, KS0, and shear modulus, G0, are 158.4(5) GPa and 99.2(3) GPa, respectively. Including the results of current and previous studies, we find that the elasticity of wadsleyite decreases linearly with Fe and H2O content according to relations (in GPa): KS0 = 171(3)-13.0(8)CH2O, G0 = 112(2)-8.8(3)CH2O-40(10)XFe, where CH2O is the concentration of hydrogen expressed as weight percent H2O, and XFe is the Fe molar fraction (XFe = Fe/(Mg+Fe)). Further high-pressure measurements showed that the presence of 1 wt.% H2O in Fe-bearing wadsleyite increases the pressure derivative of the shear modulus from 1.5(1) to 1.9(1). But Fe-bearing wadsleyite with this amount of H2O might have a similar pressure derivative of the bulk modulus (4.8(1)) similar to the corresponding anhydrous phase. Using our results, we computed the sound velocities of wadsleyite with 1 wt.% H2O up to 12 GPa at 300 K. Compared to Fe-bearing anhydrous wadsleyite, 1 wt.% H2O causes a 1.5(4)% reduction in the compressional velocity at 12 GPa, and a 1

  8. Measurement of elastic modules of structural ceramic by acoustic resonance

    International Nuclear Information System (INIS)

    Ahn, Bong Young; Lee Seong Suck; Kim, Young Gil

    1993-01-01

    Elastic moduli of structural ceramic materials, Al 2 O 3 , SiC, Si 3 N 4 , were measured by acoustic resonance method. Young's modulus, shear modulus, and Poisson's ratio were calculated from the torsional and flexural resonant frequencies, densities, and the dimensions of the specimen. The results by acoustic resonance method were compared with the results by ultrasonic method and the differences were less than 4%.

  9. Elastic and transport properties of topological semimetal ZrTe

    Science.gov (United States)

    Guo, San-Dong; Wang, Yue-Hua; Lu, Wan-Li

    2017-11-01

    Topological semimetals may have substantial applications in electronics, spintronics, and quantum computation. Recently, ZrTe was predicted as a new type of topological semimetal due to the coexistence of Weyl fermions and massless triply degenerate nodal points. In this work, the elastic and transport properties of ZrTe are investigated by combining the first-principles calculations and semiclassical Boltzmann transport theory. Calculated elastic constants prove the mechanical stability of ZrTe, and the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio also are calculated. It is found that spin-orbit coupling (SOC) has slightly enhanced effects on the Seebeck coefficient, which along the a(b) and c directions for pristine ZrTe at 300 K is 46.26 μVK-1 and 80.20 μVK-1, respectively. By comparing the experimental electrical conductivity of ZrTe (300 K) with the calculated value, the scattering time is determined as 1.59 × 10-14 s. The predicted room-temperature electronic thermal conductivity along the a(b) and c directions is 2.37 {{Wm}}-1{{{K}}}-1 and 2.90 {{Wm}}-1{{{K}}}-1, respectively. The room-temperature lattice thermal conductivity is predicted as 17.56 {{Wm}}-1{{{K}}}-1 and 43.08 {{Wm}}-1{{{K}}}-1 along the a(b) and c directions, showing very strong anisotropy. Calculated results show that isotope scattering produces an observable effect on lattice thermal conductivity. To observably reduce lattice thermal conductivity by nanostructures, the characteristic length should be smaller than 70 nm, based on cumulative lattice thermal conductivity with respect to the phonon mean free path (MFP) at 300 K. It is noted that the average room-temperature lattice thermal conductivity of ZrTe is slightly higher than that of isostructural MoP, which is due to larger phonon lifetimes and smaller Grüneisen parameters. Finally, the total thermal conductivity as a function of temperature is predicted for pristine ZrTe. Our works provide valuable

  10. Characterization of nuclear graphite elastic properties using laser ultrasonic methods

    Science.gov (United States)

    Zeng, Fan W.; Han, Karen; Olasov, Lauren R.; Gallego, Nidia C.; Contescu, Cristian I.; Spicer, James B.

    2015-05-01

    Laser ultrasonic methods have been used to characterize the elastic behaviors of commercially-available and legacy nuclear graphites. Since ultrasonic techniques are sensitive to various aspects of graphite microstructure including preferred grain orientation, microcrack orientation and porosity, laser ultrasonics is a candidate technique for monitoring graphite degradation and structural integrity in environments expected in high-temperature, gas-cooled nuclear reactors. Aspects of materials texture can be assessed by studying ultrasonic wavespeeds as a function of propagation direction and polarization. Shear wave birefringence measurements, in particular, can be used to evaluate elastic anisotropy. In this work, laser ultrasonic measurements of graphite moduli have been made to provide insight into the relationship between the microstructures and the macroscopic stiffnesses of these materials. In particular, laser ultrasonic measurements have been made using laser line sources to produce shear waves with specific polarizations. By varying the line orientation relative to the sample, shear wave birefringence measurements have been recorded. Results from shear wave birefringence measurements show that an isostatically molded graphite, such as PCIB, behaves isotropically, while an extruded graphite, such as H-451, displays significant ultrasonic texture. Graphites have complicated microstructures that depend on the manufacturing processes used, and ultrasonic texture in these materials could originate from grain orientation and preferred microcrack alignment. Effects on material isotropy due to service related microstructural changes are possible and the ultimate aim of this work is to determine the degree to which these changes can be assessed nondestructively using laser ultrasonics measurements.

  11. Saddle-splay elasticity of nematic structures confined to a cylindrical capillary

    International Nuclear Information System (INIS)

    Kralj, S.; Zumer, S.

    1995-01-01

    The stability of nematic structures within a cylindrical capillary whose wall exhibits a homeotropic boundary condition is studied. The structures are obtained numerically from Euler-Lagrange equations resulting from the minimization of the Frank free energy functional. Stability diagrams are presented showing dependence on elastic properties, surface anchoring, and external transversal field strength. Emphasis is given to the effects of the saddle-splay elastic constant (K 24 ), which plays an important role in the weak anchoring regime. A new structure---the planar polar structure with two line defects---is predicted. It is shown that it is stable in a finite interval of the external field strength in the strong anchoring regime

  12. 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.

  13. Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Music, Denis; Schneider, Jochen M

    2008-01-01

    We have studied the correlation between chemical composition, structure, chemical bonding and elastic properties of amorphous B 6 O based solids using ab initio molecular dynamics. These solids are of different chemical compositions, but the elasticity data appear to be a function of density. This is in agreement with previous experimental observations. As the density increases from 1.64 to 2.38 g cm -3 , the elastic modulus increases from 74 to 253 GPa. This may be understood by analyzing the cohesive energy and the chemical bonding of these compounds. The cohesive energy decreases from -7.051 to -7.584 eV/atom in the elastic modulus range studied. On the basis of the electron density distributions, Mulliken analysis and radial distribution functions, icosahedral bonding is the dominating bonding type. C and N promote cross-linking of icosahedra and thus increase the density, while H hinders the cross-linking by forming OH groups. The presence of icosahedral bonding is independent of the density

  14. 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.

  15. A Nanoscale Simulation Study of Elastic Properties of Gaspeite

    Directory of Open Access Journals (Sweden)

    Benazzouz Brahim-Khalil

    2015-02-01

    Full Text Available The study of structural and mechanical properties of carbonate rock is an interesting subject in engineering and its different applications. In this paper, the crystal structure of gaspeite (NiCO3 is investigated by carrying out molecular dynamics simulations based on energy minimization technique using an interatomic interaction potential.

  16. Asymptotic techniques in elastic-plastic analysis of structures

    International Nuclear Information System (INIS)

    Sayir, M.

    1983-01-01

    Elastic-plastic structures can nowadays be analyzed with the powerful numerical procedures of the finite element method. Nevertheless, in many engineering applications, analytical expressions capable of predicting with sufficient accuracy the stress distributions, the extent of the plastic zones and the load displacement behaviour could be of great practical value. For simple structures and loading stages not too far from the elastic limit, such analytical expressions may be obtained by using perturbation methods and asymptotic expansions. A small dimensionless parameter epsilon is defined as the ratio of a length characterizing the extent of the narrow plastic zone, to a conveniently chosen typical dimension of the structure. Stresses and displacements are formally expanded as asymptotic series in terms of powers of epsilon. For each order of magnitude, the exact basic relations lead to a separate set of simplified differential equations which can be integrated analytically or numerically by using standard procedures. The method is very general and can be applied to several classes of plastic behaviour and of structural problems. Three examples of very simple structures are chosen in particular to illustrate the applicability of the perturbation method to engineering problems. (orig./RW)

  17. 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

  18. 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.

  19. Elastic and transport properties in polycrystals of crackedgrains: Cross-property relations and microstructure

    Energy Technology Data Exchange (ETDEWEB)

    Berryman, J.G.

    2007-10-02

    Some arguments of Bristow (1960) concerning the effects of cracks on elastic and transport (i.e., electrical or thermal conduction) properties of cold-worked metals are reexamined. The discussion is posed in terms of a modern understanding of bounds and estimates for physical properties of polycrystals--in contrast to Bristow's approach using simple mixture theory. One type of specialized result emphasized here is the cross-property estimates and bounds that can be obtained using the methods presented. Our results ultimately agree with those of Bristow, i.e., confirming that microcracking is not likely to be the main cause of the observed elastic behavior of cold-worked metals. However, it also becomes clear that the mixture theory approach to the analysis is too simple and that crack-crack interactions are necessary for proper quantitative study of Bristow's problem.

  20. 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

  1. Field characterization of elastic properties across a fault zone reactivated by fluid injection

    Science.gov (United States)

    Jeanne, Pierre; Guglielmi, Yves; Rutqvist, Jonny; Nussbaum, Christophe; Birkholzer, Jens

    2017-08-01

    We studied the elastic properties of a fault zone intersecting the Opalinus Clay formation at 300 m depth in the Mont Terri Underground Research Laboratory (Switzerland). Four controlled water injection experiments were performed in borehole straddle intervals set at successive locations across the fault zone. A three-component displacement sensor, which allowed capturing the borehole wall movements during injection, was used to estimate the elastic properties of representative locations across the fault zone, from the host rock to the damage zone to the fault core. Young's moduli were estimated by both an analytical approach and numerical finite difference modeling. Results show a decrease in Young's modulus from the host rock to the damage zone by a factor of 5 and from the damage zone to the fault core by a factor of 2. In the host rock, our results are in reasonable agreement with laboratory data showing a strong elastic anisotropy characterized by the direction of the plane of isotropy parallel to the laminar structure of the shale formation. In the fault zone, strong rotations of the direction of anisotropy can be observed. The plane of isotropy can be oriented either parallel to bedding (when few discontinuities are present), parallel to the direction of the main fracture family intersecting the zone, and possibly oriented parallel or perpendicular to the fractures critically oriented for shear reactivation (when repeated past rupture along this plane has created a zone).

  2. 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.

  3. Elastic stability of biaxially loaded longitudinally stiffened composite structures.

    Science.gov (United States)

    Viswanathan, A. V.; Tamekuni, M.; Tripp, L. L.

    1973-01-01

    A linear analysis method is presented for the elastic stability of structures of uniform cross section, that may be idealized as an assemblage of laminated plate-strips, flat and curved, and beams. Each plate-strip and beam covers the entire length of the structure and is simply supported on the edges normal to the longitudinal axis. Arbitrary boundary conditions may be specified on any external longitudinal side of plate-strips. The structure or selected plate-strips may be loaded in any desired combination of inplane biaxial loads. The analysis simultaneously considers all modes of instability and is applicable for the buckling of laminated composite structures. Some numerical results are presented to indicate possible applications.

  4. Longitudinal elastic properties and porosity of cortical bone tissue vary with age in human proximal femur.

    Science.gov (United States)

    Malo, M K H; Rohrbach, D; Isaksson, H; Töyräs, J; Jurvelin, J S; Tamminen, I S; Kröger, H; Raum, K

    2013-04-01

    Tissue level structural and mechanical properties are important determinants of bone strength. As an individual ages, microstructural changes occur in bone, e.g., trabeculae and cortex become thinner and porosity increases. However, it is not known how the elastic properties of bone change during aging. Bone tissue may lose its elasticity and become more brittle and prone to fractures as it ages. In the present study the age-dependent variation in the spatial distributions of microstructural and microelastic properties of the human femoral neck and shaft were evaluated by using acoustic microscopy. Although these properties may not be directly measured in vivo, there is a major interest to investigate their relationships with the linear elastic measurements obtained by diagnostic ultrasound at the most severe fracture sites, e.g., the femoral neck. However, before the validity of novel in vivo techniques can be established, it is essential to understand the age-dependent variation in tissue elastic properties and porosity at different skeletal sites. A total of 42 transverse cross-sectional bone samples were obtained from the femoral neck (Fn) and proximal femoral shaft (Ps) of 21 men (mean±SD age 47.1±17.8, range 17-82years). Samples were quantitatively imaged using a scanning acoustic microscope (SAM) equipped with a 50MHz ultrasound transducer. Distributions of the elastic coefficient (c33) of cortical (Ct) and trabecular (Tr) tissues and microstructure of cortex (cortical thickness Ct.Th and porosity Ct.Po) were determined. Variations in c33 were observed with respect to tissue type (c33Trc33(Ct.Fn)=35.3GPa>c33(Tr.Ps)=33.8GPa>c33(Tr.Fn)=31.9GPa), and cadaver age (R(2)=0.28-0.46, pbone tissue were observed. These findings may explain in part the increase in susceptibility to suffer low energy fractures during aging and highlight the potential of ultrasound in clinical osteoporosis diagnostics. Copyright © 2013 Elsevier Inc. All rights reserved.

  5. Rubber and gel origami: visco- and poro-elastic behavior of folded structures

    Science.gov (United States)

    Evans, Arthur; Bende, Nakul; Na, Junhee; Hayward, Ryan; Santangelo, Christian

    2014-11-01

    The Japanese art of origami is rapidly becoming a platform for material design, as researchers develop systematic methods to exploit the purely geometric rules that allow paper to folded without stretching. Since any thin sheet couples mechanics strongly to geometry, origami provides a natural template for generating length-scale independent structures from a variety of different materials. In this talk I discuss some of the implications of using polymeric sheets and shells over many length scales to create folded materials with tunable shapes and properties. These implications include visco-elastic snap-through transitions and poro-elastically driven micro origami. In each case, mechanical response, dynamics, and reversible folding is tuned through a combination of geometry and constitutive properties, demonstrating the efficacy of using origami principles for designing functional materials.

  6. Free volume and elastic properties changes in Cu-Zr-Ti-Pd bulk glassy alloy on heating

    International Nuclear Information System (INIS)

    Louzguine-Luzgin, Dmitri V.; Yavari, Alain Reza; Fukuhara, Mikio; Ota, Katsumi; Xie, Guoqiang; Vaughan, Gavin; Inoue, Akihisa

    2007-01-01

    The variation of free volume and elastic properties of the Cu 55 Zr 30 Ti 10 Pd 5 glassy alloy on heating was studied. The structure changes on heating were studied by synchrotron X-ray diffraction, differential scanning and isothermal calorimetries. The studied glassy alloy shows a rather high Poisson's ratio exceeding 0.42 which is maintained after the structure relaxation and primary devitrification. Young's and Shear modules decrease upon primary devitrification while Bulk modulus exhibits a maximum after structural relaxation

  7. Elastic properties and molar volume of rare-earth aluminosilicae glasses

    International Nuclear Information System (INIS)

    Tanabe, S.; Hirao, K.; Soga, N.

    1992-01-01

    This paper reports on the elastic properties, molar volume, and glass transition temperature (T g ) of rare-earth-containing aluminosilicate glasses that were investigated in the compositions of SiO 2 --LnAlO 3 and SiO 2 --Ln 3/4 Al 5/4 O 3 , where Ln is Y, La, Nd, Eu, or Yb. The molar volume decreased with decreased ionic size of the Ln 3+ ion, and T g and elastic moduli increased in the same order. The Yb-containing glasses showed the highest Young's modulus among all the oxide glasses, even higher than the highest value ever known fro glass containing Y 2 O 3 , as expected from the smaller ionic radius of Yb 3+ than that of Y 3+ . The bulk modulus was found to be almost proportional to the inverse four-thirds power of the molar volume of glasses in each composition, indicating that Ln 3+ ions can substitute for each other without changing the glass structure except for the size of the local structure around themselves. From the comparison of these properties, the structural role of rate-earth ions in these glasses is discussed

  8. 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.)

  9. Elastic properties of dense solid phases of hard cyclic pentamers and heptamers in two dimensions.

    Science.gov (United States)

    Wojciechowski, K W; Tretiakov, K V; Kowalik, M

    2003-03-01

    Systems of model planar, nonconvex, hard-body "molecules" of fivefold and sevenfold symmetry axes are studied by constant pressure Monte Carlo simulations with variable shape of the periodic box. The molecules, referred to as pentamers (heptamers), are composed of five (seven) identical hard disks "atoms" with centers forming regular pentagons (heptagons) of sides equal to the disk diameter. The elastic compliances of defect-free solid phases are computed by analysis of strain fluctuations and the reference (equilibrium) state is determined within the same run in which the elastic properties are computed. Results obtained by using pseudorandom number generators based on the idea proposed by Holian and co-workers [Holian et al., Phys. Rev. E 50, 1607 (1994)] are in good agreement with the results generated by DRAND48. It is shown that singular behavior of the elastic constants near close packing is in agreement with the free volume approximation; the coefficients of the leading singularities are estimated. The simulations prove that the highest density structures of heptamers (in which the molecules cannot rotate) are auxetic, i.e., show negative Poisson ratios.

  10. Elastic properties of dense solid phases of hard cyclic pentamers and heptamers in two dimensions

    International Nuclear Information System (INIS)

    Wojciechowski, K.W.; Tretiakov, K.V.; Kowalik, M.

    2003-02-01

    Systems of model plannar, non-convex, hard-body 'molecules' of five-fold and seven-fold symmetry axes are studied by constant pressure Monte Carlo simulations with variable shape of the periodic box. The molecules, referred to as pentamers (heptamers) are composed of five (seven) identical hard discs-'atoms' with centers forming regular pentagons (heptagons) of sides equal to the disc diameter. The elastic compliances of defect-free solid phases are computed by analysis of strain fluctuations and the reference (equilibrium) state is determined within the same run in which the elastic properties are computed. Results obtained by using pseudo-random number generators based on the idea proposed by Holian and co-workers [B. L. Holian et al., Phys. Rev. E50, 1607 (1994)] are in good agreement with the results generated by DRAND48. It is shown that singular behavior of the elastic constants near close packing is in agreement with the free volume approximation; the coefficients of the leading singularities are estimated. The simulations prove that the highest density structures of heptamers (in which the molecules cannot rotate) are auxetic, i.e. show negative Poisson ratios. (author)

  11. 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...

  12. The role of an effective isotropic tissue modulus in the elastic properties of cancellous bone

    NARCIS (Netherlands)

    Kabel, J.; Rietbergen, van B.; Dalstra, M.; Odgaard, A.; Huiskes, H.W.J.

    1999-01-01

    Conceptually, the elastic characteristics of cancellous bone could be predicted directly from the trabecular morphology-or architecture-and by the elastic properties of the tissue itself. Although hardly any experimental evidence exists, it is often implicitly assumed that tissue anisotropy has a

  13. 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

  14. A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB

    Science.gov (United States)

    Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang

    2018-04-01

    The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.

  15. Structural changes in elastically stressed crystallites under irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Zolnikov, K.P., E-mail: kost@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, 2/4, pr. Akademicheskii, Tomsk (Russian Federation); Tomsk State University, 36 Lenin Ave., Tomsk (Russian Federation); Korchuganov, A.V. [Institute of Strength Physics and Materials Science SB RAS, 2/4, pr. Akademicheskii, Tomsk (Russian Federation); Kryzhevich, D.S. [Institute of Strength Physics and Materials Science SB RAS, 2/4, pr. Akademicheskii, Tomsk (Russian Federation); Tomsk State University, 36 Lenin Ave., Tomsk (Russian Federation); Chernov, V.M. [Tomsk State University, 36 Lenin Ave., Tomsk (Russian Federation); A.A. Bochvar High-Technology Scientific Research Institute for Inorganic Materials, 5a Rogova St., Moscow (Russian Federation); Psakhie, S.G. [Institute of Strength Physics and Materials Science SB RAS, 2/4, pr. Akademicheskii, Tomsk (Russian Federation); Tomsk Polytechnic University, 30 Lenin Ave., Tomsk (Russian Federation); Skolkovo Institute of Science and Technology, 100 Novaya St., Skolkovo (Russian Federation)

    2015-06-01

    The response of elastically stressed iron and vanadium crystallites to atomic displacement cascades was investigated by molecular dynamics simulation. Interatomic interaction in vanadium was described by a many-body potential calculated in the Finnis–Sinclair approximation of the embedded atom method. Interatomic interaction in iron was described by a many-body potential constructed in the approximation of valence-electron gas. The crystallite temperature in the calculations was varied from 100 to 600 K. The elastically stressed state in the crystallites was formed through uniaxial tension by 4–8% such that their volume remained unchanged. The energy of a primary knock-on atom was varied from 0.5 to 50 keV. It is shown that the lower the temperature and the higher the strain degree of an initial crystallite, the lower the threshold primary knock-on atom energy for plastic deformation generation in the crystallite. The structural rearrangements induced in the crystallites by an atomic displacement cascade are similar to those induced by mechanical loading. It is found that the rearrangements are realized through twinning.

  16. Structural changes in elastically stressed crystallites under irradiation

    International Nuclear Information System (INIS)

    Zolnikov, K.P.; Korchuganov, A.V.; Kryzhevich, D.S.; Chernov, V.M.; Psakhie, S.G.

    2015-01-01

    The response of elastically stressed iron and vanadium crystallites to atomic displacement cascades was investigated by molecular dynamics simulation. Interatomic interaction in vanadium was described by a many-body potential calculated in the Finnis–Sinclair approximation of the embedded atom method. Interatomic interaction in iron was described by a many-body potential constructed in the approximation of valence-electron gas. The crystallite temperature in the calculations was varied from 100 to 600 K. The elastically stressed state in the crystallites was formed through uniaxial tension by 4–8% such that their volume remained unchanged. The energy of a primary knock-on atom was varied from 0.5 to 50 keV. It is shown that the lower the temperature and the higher the strain degree of an initial crystallite, the lower the threshold primary knock-on atom energy for plastic deformation generation in the crystallite. The structural rearrangements induced in the crystallites by an atomic displacement cascade are similar to those induced by mechanical loading. It is found that the rearrangements are realized through twinning

  17. 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.

  18. Achilles and patellar tendinopathy display opposite changes in elastic properties: A shear wave elastography study.

    Science.gov (United States)

    Coombes, B K; Tucker, K; Vicenzino, B; Vuvan, V; Mellor, R; Heales, L; Nordez, A; Hug, F

    2018-03-01

    To compare tendon elastic and structural properties of healthy individuals with those with Achilles or patellar tendinopathy. Sixty-seven participants (22 Achilles tendinopathy, 17 patellar tendinopathy, and 28 healthy controls) were recruited between March 2015 and March 2016. Shear wave velocity (SWV), an index of tissue elastic modulus, and tendon thickness were measured bilaterally at mid-tendon and insertional regions of Achilles and patellar tendons by an examiner blinded to group. Analysis of covariance, adjusted for age, body mass index, and sex was used to compare differences in tendon thickness and SWV between the two tendinopathy groups (relative to controls) and regions. Tendon thickness was included as a covariate for analysis of SWV. Compared to controls, participants with Achilles tendinopathy had lower SWV at the distal insertion (Mean difference MD; 95% CI: -1.56; -2.49 to -0.62 m/s; P < .001) and greater thickness at the mid-tendon (MD 0.19; 0.05-0.33 cm; P = .007). Compared to controls, participants with patellar tendinopathy had higher SWV at both regions (MD 1.25; 0.40-2.10 m/s; P = .005) and greater thickness proximally (MD 0.17; 0.06-0.29 cm; P = .003). Compared to controls, participants with Achilles and patellar tendinopathy displayed lower Achilles tendon elastic modulus and higher patellar tendon elastic modulus, respectively. More research is needed to explore whether maturation, aging, or chronic load underlie these findings and whether current management programs for Achilles and patellar tendinopathy need to be tailored to the tendon. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  19. Proposal of Design Formulae for Equivalent Elasticity of Masonry Structures Made with Bricks of Low Modulus

    Directory of Open Access Journals (Sweden)

    Muhammad Ridwan

    2017-01-01

    Full Text Available Bricks of low elastic modulus are occasionally used in some developing countries, such as Indonesia and India. Most of the previous research efforts focused on masonry structures built with bricks of considerably high elastic modulus. The objective of this study is to quantify the equivalent elastic modulus of lower-stiffness masonry structures, when the mortar has a higher modulus of elasticity than the bricks, by employing finite element (FE simulations and adopting the homogenization technique. The reported numerical simulations adopted the two-dimensional representative volume elements (RVEs using quadrilateral elements with four nodes. The equivalent elastic moduli of composite elements with various bricks and mortar were quantified. The numerically estimated equivalent elastic moduli from the FE simulations were verified using previously established test data. Hence, a new simplified formula for the calculation of the equivalent modulus of elasticity of such masonry structures is proposed in the present study.

  20. Analysis of elastic-plastic dynamic response of reinforced concrete frame structure

    International Nuclear Information System (INIS)

    Li Zhongcheng

    2009-01-01

    Based on a set of data from seismic response test on an R/C frame, a force-based R/C beam fibre model with non-linear material properties and bond-slip effects are presented firstly in this paper, and then the applications to the tested R/C frame are presented to illustrate the model characteristics and to show the accuracy of seismic analysis including consideration of non-linear factors. It can be concluded that the elastic-plastic analysis is a potential step toward the accurate modelling for the dynamic analyses of R/C structures. Especially for the seismic safety re-evaluation of the existing NPPs, the elastic-plastic methodology with consideration of different non-linearities should be involved. (author)

  1. Improved measurements of elastic properties at acoustic resonant frequencies

    International Nuclear Information System (INIS)

    Rosinger, H.E.; Ritchie, I.G.; Shillinglaw, A.J.

    1976-01-01

    The choice of specimens of rectangular cross section for determination of dynamic elastic moduli by the resonant bar technique is often dictated by specimen fabrication problems. The specimen of rectangular cross section lends itself to accurate determination of elastic vibration shapes by a method in which a simple noncontacting optical transducer is used. The unequivocal indexing of the various vibration modes obtained in this way more than compensates for the added computational difficulties associated with rectangular geometry. The approximations used in the calculations of Young's modulus and the shear modulus for bars of rectangular cross section are tested experimentally and it is shown that high precision can be obtained. Determinations of changes in dynamic elastic moduli with temperature or stress are also described. (author)

  2. First principles study of electronic, elastic and thermal properties of lutetium intermetallics

    International Nuclear Information System (INIS)

    Pagare, Gitanjali; Chouhan, Sunil Singh; Soni, Pooja; Sanyal, S.P.; Rajagopalan, M.

    2011-01-01

    In the present work, the electronic, elastic and thermal properties of lutetium intermetallics LuX have been studied theoretically by using first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GCA)

  3. Elastic properties of silicon nitride ceramics reinforced with graphene nanofillers

    Czech Academy of Sciences Publication Activity Database

    Seiner, Hanuš; Ramírez, C.; Koller, M.; Sedlák, Petr; Landa, Michal; Miranzo, P.; Belmonte, M.; Osendí, M. I.

    2015-01-01

    Roč. 87, December (2015), s. 675-680 ISSN 0264-1275 R&D Projects: GA ČR GB14-36566G Institutional support: RVO:61388998 Keywords : multilayer graphene * graphene oxide (GO) * silicon nitride * elastic constants * elastic modulus * shear modulus Subject RIV: JI - Composite Materials Impact factor: 3.997, year: 2015 http://www.sciencedirect.com/science/article/pii/S0264127515302938/pdfft?md5=571e00fd7f976e9b66ed789ae2a868b2&pid=1-s2.0-S0264127515302938-main.pdf

  4. First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaC

    International Nuclear Information System (INIS)

    Thore, A.; Dahlqvist, M.; Alling, B.; Rosén, J.

    2014-01-01

    In this paper, we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn 2 GaC. The electronic band structure and vibrational dispersion relation, as well as the electronic and vibrational density of states, have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity, while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn–Ga–Mn trilayers. In addition, the elastic properties have been calculated, and from the five elastic constants, the Voigt bulk modulus is determined to be 157 GPa, the Voigt shear modulus 93 GPa, and the Young's modulus 233 GPa. Furthermore, Mn 2 GaC is found relatively elastically isotropic, with a compression anisotropy factor of 0.97, and shear anisotropy factors of 0.9 and 1, respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M 2 AC phases where M = Ti, V, Cr, Zr, Nb, Ta, and A = Al, S, Ge, In, Sn.

  5. Exploring the Local Elastic Properties of Bilayer Membranes Using Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Pieffet, Gilles; Botero, Alonso; Peters, Günther H.J.

    2014-01-01

    Membrane mechanical elastic properties regulate a variety of cellular processes involving local membrane deformation, such as ion channel function and vesicle fusion. In this work, we used molecular dynamics simulations to estimate the local elastic properties of a membrane. For this, we calculated...... the stretching process in molecular detail, allowing us to fit this profile to a previously proposed continuum elastic model. Through this approach, we calculated an effective membrane spring constant of 42 kJ-2.mol-1, which is in good agreement with the PMF calculation. Furthermore, the solvation energy we...

  6. Linear analysis using secants for materials with temperature dependent nonlinear elastic modulus and thermal expansion properties

    Science.gov (United States)

    Pepi, John W.

    2017-08-01

    Thermally induced stress is readily calculated for linear elastic material properties using Hooke's law in which, for situations where expansion is constrained, stress is proportional to the product of the material elastic modulus and its thermal strain. When material behavior is nonlinear, one needs to make use of nonlinear theory. However, we can avoid that complexity in some situations. For situations in which both elastic modulus and coefficient of thermal expansion vary with temperature, solutions can be formulated using secant properties. A theoretical approach is thus presented to calculate stresses for nonlinear, neo-Hookean, materials. This is important for high acuity optical systems undergoing large temperature extremes.

  7. Using nonlinearity and spatiotemporal property modulation to control effective structural properties: dynamic rods

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel; Blekhman, Iliya I.

    2007-01-01

    What are the effective properties of a generally nonlinear material or structure, whose local properties are modulated in both space and time? It has been suggested to use spatiotemporal modulation of structural properties to create materials and structures with adjustable effective properties......, and to call these dynamic materials or spatiotemporal composites. Also, according to theoretical predictions, structural nonlinearity enhances the possibilities of achieving specific effective properties. For example, with an elastic rod having cubical elastic nonlinearities, it seems possible to control......, and exemplified. Then simple approximate analytical expressions are derived for the effective wave speed and natural frequencies for one-dimensional wave propagation in a nonlinear elastic rod, where the spatiotemporal modulation is imposed as a high-frequency standing wave, supposed to be given. Finally the more...

  8. Characterization of the elastic and viscoelastic properties of dentin by a nanoindentation creep test.

    Science.gov (United States)

    Chuang, Shu-Fen; Lin, Shih-Yun; Wei, Pal-Jen; Han, Chang-Fu; Lin, Jen-Fin; Chang, Hsien-Chang

    2015-07-16

    Dentin is the main supporting structure of teeth, but its mechanical properties may be adversely affected by pathological demineralization. The purposes of this study were to develop a quantitative approach to characterize the viscoelastic properties of dentin after de- and re-mineralization, and to examine the elastic properties using a nanoindentation creep test. Dentin specimens were prepared to receive both micro- and nano-indentation tests at wet and dry states. These tests were repeatedly performed after demineralization (1% citric acid for 3 days) and remineralization (artificial saliva immersion for 28 days). The nanoindentation test was executed in a creep mode, and the resulting displacement-time responses were disintegrated into primary (transient) and secondary (viscous) creep. The structural changes and mineral densities of dentin were also examined under SEM and microCT, respectively. The results showed that demineralization removed superficial minerals of dentin to the depth of 400 μm, and affected its micro- and nano-hardness, especially in the hydrate state. Remineralization only repaired the minerals at the surface layer, and partially recovered the nanohardness. Both the primary the secondary creep increased in the demineralized dentin, while the hydration further enhanced creep deformation of untreated and remineralized dentin. Remineralization reduced the primary creep of dentin, but did not effectively increase the viscosity. In conclusion, water plasticization increases the transient and viscous creep strains of demineralized dentin and reduces load sustainability. The nanoindentation creep test is capable of analyzing the elastic and viscoelastic properties of dentin, and reveals crucial information about creep responses. Copyright © 2015 Elsevier Ltd. All rights reserved.

  9. Studies on Effective Elastic Properties of CNT/Nano-Clay Reinforced Polymer Hybrid Composite

    Science.gov (United States)

    Thakur, Arvind Kumar; Kumar, Puneet; Srinivas, J.

    2016-02-01

    This paper presents a computational approach to predict elastic propertiesof hybrid nanocomposite material prepared by adding nano-clayplatelets to conventional CNT-reinforced epoxy system. In comparison to polymers alone/single-fiber reinforced polymers, if an additional fiber is added to the composite structure, it was found a drastic improvement in resultant properties. In this regard, effective elastic moduli of a hybrid nano composite are determined by using finite element (FE) model with square representative volume element (RVE). Continuum mechanics based homogenization of the nano-filler reinforced composite is considered for evaluating the volumetric average of the stresses and the strains under different periodic boundary conditions.A three phase Halpin-Tsai approach is selected to obtain the analytical result based on micromechanical modeling. The effect of the volume fractions of CNTs and nano-clay platelets on the mechanical behavior is studied. Two different RVEs of nano-clay platelets were used to investigate the influence of nano-filler geometry on composite properties. The combination of high aspect ratio of CNTs and larger surface area of clay platelets contribute to the stiffening effect of the hybrid samples. Results of analysis are validated with Halpin-Tsai empirical formulae.

  10. Electronic, elastic and optical properties of ZnGeP{sub 2} semiconductor under hydrostatic pressures

    Energy Technology Data Exchange (ETDEWEB)

    Tripathy, S.K.; Kumar, V., E-mail: vkumar52@hotmail.com

    2014-03-15

    The electronic, elastic and optical properties of zinc germanium phosphide, ZnGeP{sub 2}, semiconductor have been studied using local density approximation (LDA) method within the density functional theory (DFT). The lattice constants (a and c), band structure, density of states (DOS), bulk modulus (B) and pressure derivative of bulk modulus (B′) have been discussed. The value of pseudo-direct band gap (E{sub g}) at Γ point has been calculated. The pressure dependences of elastic stiffness coefficients (C{sub ij}), Zener anisotropy factor (A), Poisson's ratio (ν), Young modulus (Y) and shear modulus (G) have also been calculated. The ratio of B/G shows that that ZnGeP{sub 2} is ductile in nature. The optical properties have been discussed in detail under three different pressures in the energy range 0–22 eV. The calculated values of all parameters are compared with the available experimental values and the values reported by different workers. Reasonably good agreement has been obtained between them.

  11. 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

  12. 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.)

  13. First-principles study on electronic, optic, elastic, dynamic and thermodynamic properties of RbH compound

    Directory of Open Access Journals (Sweden)

    Gulebaglan Sinem Erden

    2015-01-01

    Full Text Available We performed first-principles calculations to obtain the electronic, optical, elastic, lattice-dynamical and thermodynamic properties of RbH compound with rock salt structure. The ground-state properties, i.e., the lattice constant and the band gap were investigated using a plane wave pseudopotential method within density functional theory. The calculated lattice constant, bulk modulus, energy band gap and elastic constants are reported and compared with previous theoretical and experimental results. Our calculated results and the previous results which are obtained from literature are in a good agreement. Moreover, real and imaginary parts of complex dielectric function, reflectivity spectrum, absorption, extinction coefficient and loss function as a function of photon energy and refractive index with respect to photon wavelength were calculated. In addition, temperature dependent thermodynamic properties such as Helmholtz free energy, internal energy, entropy and specific heat have been studied.

  14. Determining modulus of elasticity of ancient structural timber

    Science.gov (United States)

    Houjiang Zhang; Lei Zhu; Yanliang Sun; Xiping Wang; Haicheng Yan

    2011-01-01

    During maintenance of ancient timber architectures, it is important to determine mechanical properties of the wood component materials non-destructively and effectively, so that degraded members may be replaced or repaired to avoid structural failure. Experimental materials are four larch (Larix principis-rupprechtii Mayr.) components, which were taken down from the...

  15. 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.

  16. 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.

  17. 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.

  18. Structural control of elastic moduli in ferrogels and the importance of non-affine deformations

    Science.gov (United States)

    Pessot, Giorgio; Cremer, Peet; Borin, Dmitry Y.; Odenbach, Stefan; Löwen, Hartmut; Menzel, Andreas M.

    2014-09-01

    One of the central appealing properties of magnetic gels and elastomers is that their elastic moduli can reversibly be adjusted from outside by applying magnetic fields. The impact of the internal magnetic particle distribution on this effect has been outlined and analyzed theoretically. In most cases, however, affine sample deformations are studied and often regular particle arrangements are considered. Here we challenge these two major simplifications by a systematic approach using a minimal dipole-spring model. Starting from different regular lattices, we take into account increasingly randomized structures, until we finally investigate an irregular texture taken from a real experimental sample. On the one hand, we find that the elastic tunability qualitatively depends on the structural properties, here in two spatial dimensions. On the other hand, we demonstrate that the assumption of affine deformations leads to increasingly erroneous results the more realistic the particle distribution becomes. Understanding the consequences of the assumptions made in the modeling process is important on our way to support an improved design of these fascinating materials.

  19. From Process Modeling to Elastic Property Prediction for Long-Fiber Injection-Molded Thermoplastics

    International Nuclear Information System (INIS)

    Nguyen, Ba Nghiep; Kunc, Vlastimil; Frame, Barbara J.; Phelps, Jay; Tucker III, Charles L.; Bapanapalli, Satish K.; Holbery, James D.; Smith, Mark T.

    2007-01-01

    This paper presents an experimental-modeling approach to predict the elastic properties of long-fiber injection-molded thermoplastics (LFTs). The approach accounts for fiber length and orientation distributions in LFTs. LFT samples were injection-molded for the study, and fiber length and orientation distributions were measured at different locations for use in the computation of the composite properties. The current fiber orientation model was assessed to determine its capability to predict fiber orientation in LFTs. Predicted fiber orientations for the studied LFT samples were also used in the calculation of the elastic properties of these samples, and the predicted overall moduli were then compared with the experimental results. The elastic property prediction was based on the Eshelby-Mori-Tanaka method combined with the orientation averaging technique. The predictions reasonably agree with the experimental LFT data

  20. First principles study of the elastic properties in X2S (X = Li, Na, K and Rb) compounds under pressure effect

    Czech Academy of Sciences Publication Activity Database

    Khachai, H.; Khenata, R.; Bouhemadou, A.; Reshak, Ali H; Haddou, A.; Rabah, M.; Soudini, B.

    2008-01-01

    Roč. 147, 5-6 (2008), s. 178-182 ISSN 0038-1098 Institutional research plan: CEZ:AV0Z60870520 Keywords : ab initio calculation * pressure effect * structural properties * elastic properties Subject RIV: BO - Biophysics Impact factor: 1.557, year: 2008

  1. Electronic, magnetic, elastic and thermodynamic properties of Cu{sub 2}MnGa

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Sukriti [Department of Physics, Government Kamla Raja Girls Autonomous Post Graduate College, Gwalior 474001, Madhya Pradesh (India); Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474 011, Madhya Pradesh (India); Gupta, Dinesh C., E-mail: sosfizix@gmail.com [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior 474 011, Madhya Pradesh (India)

    2016-08-01

    The full-potential linearized augmented plane wave method in the stable Fm-3m phase has been implemented to investigate the structural, elastic, magnetic and electronic properties of Cu{sub 2}MnGa. The optimized equilibrium lattice parameter in stable phase is found to be 5.9495 Å. By the spin resolved density of states calculations, we have shown that the exchange splitting due to Mn atom is the main reason of ferromagnetic behavior of Cu{sub 2}MnGa. The absence of energy gap in both the spin channels predicts that the material is metallic. The total and partial density of states, elastic constants, Shear, Bulk and Young’s moduli, Zener isotropy factor, Cauchy pressure, Pugh's ductility, Kleinman parameter and Poisson's ratio are reported for the first time for the alloy. Cauchy's pressure and Pugh's index of ductility label Cu{sub 2}MnGa as ductile. Cu{sub 2}MnGa is found to be ferromagnetic and anisotropic in nature. The quasi-harmonic approximations have been employed to study the pressure and temperature dependent thermodynamic properties of Cu{sub 2}MnGa. - Highlights: • It is the first attempt to predict a variety of crystal properties of Cu{sub 2}MnGa. • Cu{sub 2}MnGa shows magnetism and hence can prove to be important in modern technology. • Cu{sub 2}MnGa is ductile and hence can attract attention of scientists and technologists.

  2. Visco-Elastic Properties of Sodium Hyaluronate Solutions

    Science.gov (United States)

    Kulicke, Werner-Michael; Meyer, Fabian; Bingöl, Ali Ö.; Lohmann, Derek

    2008-07-01

    Sodium Hyaluronate (NaHA) is a member of the glycosaminoglycans and is present in the human organism as part of the synovial fluid and the vitreous body. HA is mainly commercialized as sodium or potassium salt. It can be extracted from cockscombs or can be produced by bacterial fermentation ensuring a low protein content. Because of its natural origin and toxicological harmlessness, NaHA is used to a great extent for pharmaceutical and cosmetic products. In medical applications, NaHA is already being used as a component of flushing and stabilizing fluids in the treatment of eye cataract and as a surrogate for natural synovial fluid. Another growing domain in the commercial utilization of NaHA is the field of skin care products like dermal fillers or moisturizers. In this spectrum, NaHA is used in dilute over semidilute up to concentrated (0elastic material functions of different NaHA samples. This includes, besides shear flow and oscillatory experiments, the performance of rheo-optical measurements in order to determine the elastic component in the range of low shear rates and low concentrations.

  3. Elastic properties and spectroscopic studies of Na2O–ZnO–B2O3 ...

    Indian Academy of Sciences (India)

    Unknown

    Therefore, the choice of the most appropriate material for particular application requires a knowledge of its mechanical properties. Hence, elastic properties are ... son's ratio and θD the Debye temperature. Vl and Vt are longitudinal and shear sound velocities, respectively. The mean sound velocity, Vm, is defined by the ...

  4. Rational design of soft mechanical metamaterials : Independent tailoring of elastic properties with randomness

    NARCIS (Netherlands)

    Mirzaali Mazandarani, M.J.; Hedayati, R.; Vena, P; Vergani, L.; Strano, M.; Zadpoor, A.A.

    2017-01-01

    The elastic properties of mechanical metamaterials are direct functions of their topological designs. Rational design approaches based on computational models could, therefore, be used to devise topological designs that result in the desired properties. It is of particular importance to

  5. The implicit effect of texturizing field on the elastic properties of magnetic elastomers revealed by SANS

    Energy Technology Data Exchange (ETDEWEB)

    Balasoiu, M., E-mail: balas@jinr.ru [Joint Institute of Nuclear Research, Dubna (Russian Federation); Horia Hulubei National Institute for Physics and Nuclear Engineering, Bucharest (Romania); Lebedev, V.T. [St.Petersburg Nuclear Physics Institute NRC KI, Gatchina (Russian Federation); Raikher, Yu.L. [Institute of Continuous Media Mechanics, Russian Academy of Sciences, Ural Branch, Perm (Russian Federation); Bica, I.; Bunoiu, M. [West University of Timisoara, Department of Physics (Romania)

    2017-06-01

    Small angle neutron scattering method (SANS) is used to characterize the structure properties of the polymer matrix of magnetic elastomers (MEs) of the same material content but with different magnetic textures. For that, series of silicone-rubber elastomers mixed with a ferrofluid and polymerized with/without external magnetic field were studied. In the species of pure rubber and the ME samples synthesized without field, SANS reveals a substantial number of large polymer coils (blobs) which are vertically prolate. The case of MEs polymerized under the magnetic field that is also vertically directed, is different. SANS data indicates that there the blobs are preferably elongated in the direction normal to the field. - Highlights: • SANS method is used to determine the structure of SR elastomers polymerized with ferrofluid in/no external magnetic field. • In the rubber and ME samples synthesized without field, SANS reveals a substantial number of vertically prolate blobs. • For MEs polymerized in vertical magnetic field, results that the blobs are elongated in the direction normal to the field. • Isotropic and texturized MEs differ by the filler structure and by intrinsic elastic properties of the matrix as well.

  6. Electronic, elastic, and optical properties of monolayer BC{sub 2}N

    Energy Technology Data Exchange (ETDEWEB)

    Jiao, Lina; Hu, Meng; Peng, Yusi; Luo, Yanting; Li, Chunmei; Chen, Zhiqian, E-mail: chen_zq@swu.edu.cn

    2016-12-15

    The structural stability, electronic structure, elasticity, and optical properties of four types of monolayer BC{sub 2}N have been investigated from first principles using calculation based on density functional theory. The results show that the structural stability of BC{sub 2}N increases with the number of C–C and B–N bonds. By calculating the two-dimensional Young's modulus, shear modulus, Poisson's ratio, and shear anisotropic factors in different directions, four structures present various anisotropies and the most stable structure is almost isotropic. For C-type BC{sub 2}N, the values of two-dimensional Young's modulus, shear modulus, and bulk modulus (309, 128, 195 GPa m{sup −1}), are smaller than those of graphene (343, 151, 208) but bigger than those of h-BN (286, 185, 116). Furthermore, the dielectric function, refractive index, reflectivity, absorption coefficient, and energy loss spectrum are also calculated to investigate the mechanism underpinning the optical transitions in BC{sub 2}N, revealing monolayer BC{sub 2}N as a candidate window material. - Graphical abstract: Schematic diagram of BC{sub 2}N under the biaxial tensile strain. Changes in the valence-band top and the conduction-band bottom of BC{sub 2}N with increasing strain.

  7. Phased array compaction cell for measurement of the transversely isotropic elastic properties of compacting sediments

    Energy Technology Data Exchange (ETDEWEB)

    Nihei, K.T.; Nakagawa, S.; Reverdy, F.; Meyer, L.R.; Duranti, L.; Ball, G.

    2010-12-15

    Sediments undergoing compaction typically exhibit transversely isotropic (TI) elastic properties. We present a new experimental apparatus, the phased array compaction cell, for measuring the TI elastic properties of clay-rich sediments during compaction. This apparatus uses matched sets of P- and S-wave ultrasonic transducers located along the sides of the sample and an ultrasonic P-wave phased array source, together with a miniature P-wave receiver on the top and bottom ends of the sample. The phased array measurements are used to form plane P-waves that provide estimates of the phase velocities over a range of angles. From these measurements, the five TI elastic constants can be recovered as the sediment is compacted, without the need for sample unloading, recoring, or reorienting. This paper provides descriptions of the apparatus, the data processing, and an application demonstrating recovery of the evolving TI properties of a compacting marine sediment sample.

  8. Strain concentration at structural discontinuities and its quantification by elastic follow-up parameter

    International Nuclear Information System (INIS)

    Kasahara, Naoto; Takasho, Hideki

    1998-12-01

    Elevated temperature structural design codes pay attention to strain concentration at structural discontinuities due to creep and plasticity, since it causes to enlarge creep-fatigue damage of material. One of the difficulties to predict strain concentration is its dependency on loading, constitutive equations, and relaxation time. This study investigated fundamental mechanism of strain concentration and its main factors. It was clarified that strain concentration was caused from strain redistribution between elastic and inelastic regions, which can be quantified by the elastic follow-up parameter. As a function of inelastic strain, the elastic follow-up parameter can describe variation of strain concentration during incremental loading and relaxation process, caused by transition of strain distribution from peak strain concentration to secondary stress redistribution. Structures have their own elastic follow-up characteristics as a function of inelastic strain, which is insensitive to constitutive equations. It means that application of inelastic analysis is not difficult to obtain elastic follow-up characteristics. (author)

  9. The effects of gamma irradiation on the elastic properties of soda lime glass doped with cerium oxide

    Energy Technology Data Exchange (ETDEWEB)

    Laopaiboon, R.; Laopaiboon, J.; Pencharee, S. [Glass Technology Excellent Center (GTEC), Department of Physics, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, 34190 (Thailand); Nontachat, S. [Department of Radiotherapy, Ubon Ratchathani Cancer Centre, Ubon Ratchathani, 34190 (Thailand); Bootjomchai, C., E-mail: cherdsak_per@hotmail.co.th [Glass Technology Excellent Center (GTEC), Department of Physics, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, 34190 (Thailand)

    2016-05-05

    Soda lime glass doped with cerium oxide was prepared using a conventional melt quenching technique. The density and molar volume of the glass samples were measured. Ultrasonic wave velocities of the glass samples were carried out using a pulse echo technique. The density and ultrasonic velocities were used for determining elastic moduli of the glass samples, both before and after irradiation with gamma rays at 1 kGy. The results revealed that the influence of gamma irradiation caused the matrix structure of the glass samples to be damaged by creating displacements, electronic defects and/or breaks in the network bonds, leading to the formation of non-bridging oxygens (NBOs). Elastic properties were investigated under the influence of gamma irradiation. The results also revealed that the structures of the glass samples were distorted by irradiation. Damage by irradiation created the NBOs and/or the transformation of main glass network structures from Q{sub 4} to Q{sub 3}. Evidence of these results was acquired from FTIR spectra. The results of FTIR supported the results and were obtained from ultrasonic velocities. In addition, the elastic properties obtained from experiments were compared with theoretical values calculated from the Makishima and Mackenzie model (M–M model). - Highlights: • Results show good agreement between experimental and theoretical of elastic moduli. • Influence of irradiation created a distorted network structure. • Transformation of network structure from Ref. Q{sub 4} to Q{sub 3} after irradiation. • FTIR result is good evidence of the result is obtained from ultrasonic technique.

  10. Laboratory ultrasonic pulse velocity logging for determination of elastic properties from rock core

    Science.gov (United States)

    Blacklock, Natalie Erin

    During the development of deep underground excavations spalling and rockbursting have been recognized as significant mechanisms of violent brittle failure. In order to predict whether violent brittle failure will occur, it is important to identify the location of stiffness transitions that are associated with geologic structure. One approach to identify the effect of geologic structures is to apply borehole geophysical tools ahead of the tunnel advance. Stiffness transitions can be identified using mechanical property analysis surveys that combine acoustic velocity and density data to calculate acoustic estimates of elastic moduli. However, logistical concerns arise since the approach must be conducted at the advancing tunnel face. As a result, borehole mechanical property analyses are rarely used. Within this context, laboratory ultrasonic pulse velocity testing has been proposed as a potential alternative to borehole mechanical property analysis since moving the analysis to the laboratory would remove logistical constraints and improve safety for the evaluators. In addition to the traditional method of conducting velocity testing along the core axis, two new methodologies for point-focused testing were developed across the core diameter, and indirectly along intact lengths of drill core. The indirect test procedure was implemented in a continuous ultrasonic velocity test program along 573m of drill core to identify key geologic structures that generated transitions in ultrasonic elastic moduli. The test program was successful at identifying the location of geologic contacts, igneous intrusions, faults and shear structures. Ultrasonic values of Young's modulus and bulk modulus were determined at locations of significant velocity transitions to examine the potential for energy storage and energy release. Comparison of results from different ultrasonic velocity test configurations determined that the indirect test configuration provided underestimates for values of

  11. Optimizing Thermal-Elastic Properties of C/C–SiC Composites Using a Hybrid Approach and PSO Algorithm

    Science.gov (United States)

    Xu, Yingjie; Gao, Tian

    2016-01-01

    Carbon fiber-reinforced multi-layered pyrocarbon–silicon carbide matrix (C/C–SiC) composites are widely used in aerospace structures. The complicated spatial architecture and material heterogeneity of C/C–SiC composites constitute the challenge for tailoring their properties. Thus, discovering the intrinsic relations between the properties and the microstructures and sequentially optimizing the microstructures to obtain composites with the best performances becomes the key for practical applications. The objective of this work is to optimize the thermal-elastic properties of unidirectional C/C–SiC composites by controlling the multi-layered matrix thicknesses. A hybrid approach based on micromechanical modeling and back propagation (BP) neural network is proposed to predict the thermal-elastic properties of composites. Then, a particle swarm optimization (PSO) algorithm is interfaced with this hybrid model to achieve the optimal design for minimizing the coefficient of thermal expansion (CTE) of composites with the constraint of elastic modulus. Numerical examples demonstrate the effectiveness of the proposed hybrid model and optimization method. PMID:28773343

  12. 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.

  13. Underwound DNA under Tension: Structure, Elasticity, and Sequence-Dependent Behaviors

    Science.gov (United States)

    Sheinin, Maxim Y.; Forth, Scott; Marko, John F.; Wang, Michelle D.

    2011-09-01

    DNA melting under torsion plays an important role in a wide variety of cellular processes. In the present Letter, we have investigated DNA melting at the single-molecule level using an angular optical trap. By directly measuring force, extension, torque, and angle of DNA, we determined the structural and elastic parameters of torsionally melted DNA. Our data reveal that under moderate forces, the melted DNA assumes a left-handed structure as opposed to an open bubble conformation and is highly torsionally compliant. We have also discovered that at low forces melted DNA properties are highly dependent on DNA sequence. These results provide a more comprehensive picture of the global DNA force-torque phase diagram.

  14. First Principles Calculations for X-ray Resonant Spectra and Elastic Properties

    International Nuclear Information System (INIS)

    Yongbin Lee

    2006-01-01

    In this thesis, we discuss applications of first principles methods to x-ray resonant spectra and elastic properties calculation. We start with brief reviews about theoretical background of first principles methods, such as density functional theory, local density approximation (LDA), LDA+U, and the linear augmented plane wave (LAPW) method to solve Kohn-Sham equations. After that we discuss x-ray resonant scattering (XRMS), x-ray magnetic circular dichroism (XMCD) and the branching problem in the heavy rare earths Ledges. In the last chapter we discuss the elastic properties of the second hardest material AlMgB 14

  15. 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.

  16. Contact-resonance atomic force microscopy for nanoscale elastic property measurements: Spectroscopy and imaging

    International Nuclear Information System (INIS)

    Stan, G.; Krylyuk, S.; Davydov, A.V.; Vaudin, M.D.; Bendersky, L.A.; Cook, R.F.

    2009-01-01

    Quantitative measurements of the elastic modulus of nanosize systems and nanostructured materials are provided with great accuracy and precision by contact-resonance atomic force microscopy (CR-AFM). As an example of measuring the elastic modulus of nanosize entities, we used the CR-AFM technique to measure the out-of-plane indentation modulus of tellurium nanowires. A size-dependence of the indentation modulus was observed for the investigated tellurium nanowires with diameters in the range 20-150 nm. Over this diameter range, the elastic modulus of the outer layers of the tellurium nanowires experienced significant enhancement due to a pronounced surface stiffening effect. Quantitative estimations for the elastic moduli of the outer and inner parts of tellurium nanowires of reduced diameter are made with a core-shell structure model. Besides localized elastic modulus measurements, we have also developed a unique CR-AFM imaging capability to map the elastic modulus over a micrometer-scale area. We used this CR-AFM capability to construct indentation modulus maps at the junction between two adjacent facets of a tellurium microcrystal. The clear contrast observed in the elastic moduli of the two facets indicates the different surface crystallography of these facets.

  17. The Relationship between Elastic Properties and Shear Fabric in Clay-Rich Fault Gouge

    Science.gov (United States)

    Kenigsberg, A.; Saffer, D. M.; Riviere, J.; Ryan, K. L.; Marone, C.

    2016-12-01

    The low mechanical strength of major crustal faults remains a fundamental problem in geophysics and earthquake mechanics. Although both clay abundance and shear fabric are known as key controls on the frictional weakening of faults, the detailed links between fabric, elastic properties, composition, and fault strength remain poorly understood. This gap in information is in part because data are lacking to fully characterize the evolution of gouge microstructures and elastic properties during shearing. Here, we use seismic wave propagation to probe gouge ultrasonic and elastic properties, as a proxy for the development of shear fabrics. We report on a suite of direct shear experiments that include ultrasonic wave transmission to monitor compressional and shear wave velocities (Vp, Vs), during progressive shear of synthetic, clay-rich fault gouge. In order to better understand when and how clay grain alignment and nano-coatings begin to dominate the affect of shear fabric and local gouge density on elastic properties and shear strength, we studied a suite of synthetic gouges composed of Ca-montmorillonite and quartz ranging from 0-100% clay. Our laboratory experiments document friction coefficients (μ) ranging from 0.21 for gouges composed of 100% smectite to 0.62 for 100% quartz, with μ decreasing as clay content increases. We find that Vp and Vs increases as shear progresses and porosity decreases. Ongoing analyses of ultrasonic waves will assess variations of Vp, Vs, and elastic moduli throughout shear and as a function of gouge composition. We anticipate that these variations will be linked to formation of fabric elements observed via microstructural analysis, and will be indicative of whether quartz or clay is dominating how the fabrics form. Finally, we expect that clay content will be the dominant factor controlling shear fabric evolution and, consequently, the key control on the evolution of elastic properties with shear.

  18. Prediction of elastic-plastic response of structural elements subjected to cyclic loading

    International Nuclear Information System (INIS)

    El Haddad, M.H.; Samaan, S.

    1985-01-01

    A simplified elastic-plastic analysis is developed to predict stress strain and force deformation response of structural metallic elements subjected to irregular cyclic loadings. In this analysis a simple elastic-plastic method for predicting the skeleton force deformation curve is developed. In this method, elastic and fully plastic solutions are first obtained for unknown quantities, such as deflection or local strains. Elastic and fully plastic contributions are then combined to obtain an elastic-plastic solution. The skeleton curve is doubled to establish the shape of the hysteresis loop. The complete force deformation response can therefore be simulated through reversal by reversal in accordance with hysteresis looping and material memory. Several examples of structural elements with various cross sections made from various materials and subjected to irregular cyclic loadings, are analysed. A close agreement is obtained between experimental results found in the literature and present predictions. (orig.)

  19. A simplified approach for ratcheting analysis in structures with elastic follow-up

    International Nuclear Information System (INIS)

    Berton, M.N.; Cabrillat, M.T.

    1991-01-01

    In the framework of an elastic analysis, the RCC-MR design code uses the concept of the efficiency diagram to assess the behaviour of a structure relatively to ratcheting. This diagram was obtained from a lot of experimental results and allows to cover many reactor situations. However this approach needs to classify stresses between primary and secondary stresses and for a few cases, in particular for structures with significant elastic follow-up, this classification is not obvious. After a recall of elastic follow-up definition and a few considerations on the way to evaluate it, an approach is proposed to take it into account in an elastic analysis verifying the avoidance of ratcheting. An experimental program has been developed to study this interaction between elastic follow-up and ratcheting. The first results are presented together with interpretations with the proposed method. (author)

  20. A compilation of structural property data for computer impact calculation (5/5)

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1988-10-01

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 5 involve structural property data of wood. (author)

  1. The porosity effect on properties of sintered materials as their conductivity and Youngs modulus of elasticity

    International Nuclear Information System (INIS)

    Ondracek, G.; Thuemmler, F.

    1979-01-01

    A set of equations derived demonstrates quantitatively the influence of closed pores on the conductivity as well as on Youngsmodulus of elasticity of sintered materials. There are three microstructural parameters following from the theoretical derivation controlling the porosity effect on the properties, which are the total porosity, the form factor and the orientation factor of the pores. By quantitative microstructure analysis these factors become available providing together with the equations the tool - to calculate the conductivity and Youngs modulus of elasticity from microstructural quantities of sintered materials thus substituting direct property measurements by quantitative microstructure analysis if desired - to endeaver technologically optimum microstructures to obtain theoretically predicted special property values and to precalculate property alterations by microstructure variations ('taylor-made-materials') - to supplement the conventional microstructural quality control by calculated property data. (orig.) [de

  2. Micromechanics-based determination of effective elastic properties of polymer bonded explosives

    International Nuclear Information System (INIS)

    Banerjee, Biswajit; Adams, D.O.

    2003-01-01

    Polymer bonded explosives are particulate composites containing a high volume fraction of stiff elastic explosive particles in a compliant viscoelastic binder. Since the volume fraction of particles can be greater than 0.9 and the modulus contrast greater than 20 000, rigorous bounds on the elastic moduli of the composite are an order of magnitude different from experimentally determined values. Analytical solutions are also observed to provide inaccurate estimates of effective elastic properties. Direct finite element approximations of effective properties require large computational resources because of the complexity of the microstructure of these composites. An alternative approach, the recursive cells method (RCM) is also explored in this work. Results show that the degree of discretization and the microstructures used in finite element models of PBXs can significantly affect the estimated Young's moduli

  3. Mechanical properties of concrete with SAP. Part II: Modulus of elasticity

    DEFF Research Database (Denmark)

    Hasholt, Marianne Tange; Jespersen, Morten H. Seneka; Jensen, Ole Mejlhede

    2010-01-01

    In this study, focus is on the modulus of elasticity for concrete with superabsorbent polymers (SAP). The results show that based on composite theory it is possible to establish a model, which predicts overall concrete elasticity. The model assumes a three phase material of aggregate, cement paste......, and air with volume fractions of the three phases as well as elastic properties of paste and aggregates as input parameters. Addition of SAP changes the E-modulus, because it both has an influence on properties of the cement paste and on the volume of air voids. Here, the E-modulus is an example...... a more or less empirical relation. The results show that when introducing SAP, models of a more empirical nature can be misleading (and e.g. relations stated in codes are often of this empirical nature). The reason is twofold: First, the empirical models often have a general problem with the effect...

  4. 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.

  5. Elastic properties of graphene: A pseudo-beam model with modified internal bending moment and its application

    Science.gov (United States)

    Xia, Z. M.; Wang, C. G.; Tan, H. F.

    2018-04-01

    A pseudo-beam model with modified internal bending moment is presented to predict elastic properties of graphene, including the Young's modulus and Poisson's ratio. In order to overcome a drawback in existing molecular structural mechanics models, which only account for pure bending (constant bending moment), the presented model accounts for linear bending moments deduced from the balance equations. Based on this pseudo-beam model, an analytical prediction is accomplished to predict the Young's modulus and Poisson's ratio of graphene based on the equation of the strain energies by using Castigliano second theorem. Then, the elastic properties of graphene are calculated compared with results available in literature, which verifies the feasibility of the pseudo-beam model. Finally, the pseudo-beam model is utilized to study the twisting wrinkling characteristics of annular graphene. Due to modifications of the internal bending moment, the wrinkling behaviors of graphene sheet are predicted accurately. The obtained results show that the pseudo-beam model has a good ability to predict the elastic properties of graphene accurately, especially the out-of-plane deformation behavior.

  6. EVALUATION OF ELASTICITY AND MECHANICAL PROPERTIES OF BREAD DOUGH MADE WITH REPLACED FLOUR POTATO (IPOMOEA BATATA

    Directory of Open Access Journals (Sweden)

    Ely Fernando Sacón Vera

    2016-10-01

    Full Text Available The effect of the incorporation of sweet potato flour, with 30% replacement in 1kg of wheat flour was evaluated to determine the behavior of elastic and mechanical properties during the kneading and baking stage of bread. For the evaluation the following varieties were studied: Morado Brazil, Morado Ecuador, Guayaco Morado, Ina and Toquecita, and the evaluated properties were: texture (hardness, elasticity, firmness, chewiness measured by a texture meter Bloomfield and volume was measured by INEN standard (NTE INEN 0530: 80. The design employed was completely at random, using analysis of variance at 5% significance level. The results obtained showed that elasticity attribute in texture variable presented significant differences (P <0.05. Analysis concluded that including Toquecita flour in the mixture to form the dough, had the highest elasticity of 13.32mm. However, Morado Ecuador variety flour presented a 6.24 mm elasticity value, ideal for both the malleability of the dough and the freshness of the bread, and concerning volume, the inclusion of Ecuador Morado flour and Ina in the formulation of bread, showed an increase in volume at 93.30 and 93.67cm3 respectively, close to the normed value for wheat flour bread.

  7. Physical and elastic properties of marine sediments off Bombay, India

    Digital Repository Service at National Institute of Oceanography (India)

    SubbaRaju, L.V.; Ramana, Y.V.

    45'N and 21 degrees 00N. Representative core samples preserving their natural state were also retrieved from the region in the water depths ranging from 5 to 70 m for the determination of physical properties in the laboratory. Data on the physical...

  8. Prediction of elastic properties for polymer-particle nanocomposites exhibiting an interphase

    International Nuclear Information System (INIS)

    Deng Fei; Van Vliet, Krystyn J

    2011-01-01

    Particle-polymer nanocomposites often exhibit mechanical properties described poorly by micromechanical models that include only the particle and matrix phases. Existence of an interfacial region between the particle and matrix, or interphase, has been posited and indirectly demonstrated to account for this effect. Here, we present a straightforward analytical approach to estimate effective elastic properties of composites comprising particles encapsulated by an interphase of finite thickness and distinct elastic properties. This explicit solution can treat nanocomposites that comprise either physically isolated nanoparticles or agglomerates of such nanoparticles; the same framework can also treat physically isolated nanoparticle aggregates or agglomerates of such aggregates. We find that the predicted elastic moduli agree with experiments for three types of particle-polymer nanocomposites, and that the predicted interphase thickness and stiffness of carbon black-rubber nanocomposites are consistent with measured values. Finally, we discuss the relative influence of the particle-polymer interphase thickness and stiffness to identify maximum possible changes in the macroscale elastic properties of such materials.

  9. Elastic properties of Na 2 O–ZnO–ZnF 2

    Indian Academy of Sciences (India)

    Elastic properties of Na2O–ZnO–ZnF2–B2O3 oxyfluoride glasses with different ZnF2 concentrations have been investigated using ultrasonic velocity measurements at room temperature, at a frequency of 10 MHz. Glasses prepared by melt quenching method were suitably polished for the ultrasonic velocity measurements ...

  10. The integration of elastic wave properties and machine learning for the distribution of petrophysical properties in reservoir modeling

    Science.gov (United States)

    Ratnam, T. C.; Ghosh, D. P.; Negash, B. M.

    2018-05-01

    Conventional reservoir modeling employs variograms to predict the spatial distribution of petrophysical properties. This study aims to improve property distribution by incorporating elastic wave properties. In this study, elastic wave properties obtained from seismic inversion are used as input for an artificial neural network to predict neutron porosity in between well locations. The method employed in this study is supervised learning based on available well logs. This method converts every seismic trace into a pseudo-well log, hence reducing the uncertainty between well locations. By incorporating the seismic response, the reliance on geostatistical methods such as variograms for the distribution of petrophysical properties is reduced drastically. The results of the artificial neural network show good correlation with the neutron porosity log which gives confidence for spatial prediction in areas where well logs are not available.

  11. Experimental models of Elastic Structures: Tensile Buckling and Eshelby-like Forces

    OpenAIRE

    Misseroni, Diego

    2013-01-01

    Mechanical models have been invented, designed and realized to experimentally confirm unexpected behaviours theoretically predicted in elasticity: - instabilities and bifurcations occurring in structures under ‘tensile dead load’ and the influence of the constraint’s curvature; - the presence of an ‘Eshelby-like’ or ‘configurational’ force in structures with movable constraints. Furthermore, ‘classical’ features in elasticity have been substantied by testing small-scale models and ob...

  12. Modeling the Elastic and Damping Properties of the Multilayered Torsion Bar-Blade Structure of Rotors of Light Helicopters of the New Generation 2. Finite-Element Approximation of Blades and a Model of Coupling of the Torsion Bar with the Blades

    Science.gov (United States)

    Paimushin, V. N.; Shishkin, V. M.

    2016-01-01

    A rod-shape finite element with twelve degrees of freedom is proposed for modeling the elastic and damping properties of rotor blades with regard to their geometric stiffness caused by rotation of the rotor. A model of coupling of the torsion bar with blades is developed based on the hypothesis of linear deplanation of the connecting section of the torsion bar and a special transition element to ensure the compatibility of displacements of the torsion bar and blades upon their vibrations in the flapping and rotation planes. Numerical experiments were carried out to test and assess the validity of the model developed. Suggestions are made for ensuring unconditional stability of the iteration method in a subspace in determining the specified number of modes and frequencies of free vibrations of the torsion bar-blade structure.

  13. Geometric Structure-Preserving Discretization Schemes for Nonlinear Elasticity

    Science.gov (United States)

    2015-08-13

    sufficient conditions for the compatibility of displacement gradient and the existence of stress functions on non-contractible bodies. The main...conditions. 15.  SUBJECT TERMS geometric theory for nonlinear elasticity, discrete exterior calculus 16.  SECURITY CLASSIFICATION OF: 17.  LIMITATION...complex allows one to readily derive the necessary and sufficient conditions for the compatibility of displacement gradient and the existence of stress

  14. First-principles study on the elastic properties of B′ and Q phase in Al-Mg-Si (-Cu) alloys

    International Nuclear Information System (INIS)

    Pan, Rong-Kai; Ma Li; Bian Nan; Wang Minghui; Li Pengbo; Tang Biyu; Peng Liming; Ding Wenjiang

    2013-01-01

    First-principles calculations within the density functional theory have been carried out to study the structural, elastic and electronic properties of B′ and Q phases in Al-Mg-Si (-Cu) alloys. The obtained lattice constant a is reduced while c is increased with the addition of Cu into B′ phase Al 3 Mg 9 Si 7 . The lower formation enthalpy of Q phase Al 3 Cu 2 Mg 9 Si 7 shows that the structural stability is improved after the addition of Cu into the B′ phase. The calculated elastic constants C ij with the exception of C 13 for Q phase are larger than for B′ phase. In addition, the derived bulk, shear, Young's modulus and Debye temperature except Poisson's ratio are also significantly increased with Cu addition, indicating that Q phase has a favorable improvement of hardness. The elastic anisotropies of the two phases are discussed in detail using several criteria, showing that the anisotropy degree of B′ phase is larger than of Q phase. The electronic structures show that the two phases possess a mixed bonding character of covalent and ionic, and Cu-Si bonding is beneficial in stabilizing the Q phase due to the hybridization of Cu 3d and Si 3p orbits.

  15. 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

  16. Modal nudging in nonlinear elasticity: Tailoring the elastic post-buckling behaviour of engineering structures

    Science.gov (United States)

    Cox, B. S.; Groh, R. M. J.; Avitabile, D.; Pirrera, A.

    2018-07-01

    The buckling and post-buckling behaviour of slender structures is increasingly being harnessed for smart functionalities. Equally, the post-buckling regime of many traditional engineering structures is not being used for design and may therefore harbour latent load-bearing capacity for further structural efficiency. Both applications can benefit from a robust means of modifying and controlling the post-buckling behaviour for a specific purpose. To this end, we introduce a structural design paradigm termed modal nudging, which can be used to tailor the post-buckling response of slender engineering structures without any significant increase in mass. Modal nudging uses deformation modes of stable post-buckled equilibria to perturb the undeformed baseline geometry of the structure imperceptibly, thereby favouring the seeded post-buckling response over potential alternatives. The benefits of this technique are enhanced control over the post-buckling behaviour, such as modal differentiation for smart structures that use snap-buckling for shape adaptation, or alternatively, increased load-carrying capacity, increased compliance or a shift from imperfection sensitivity to imperfection insensitivity. Although these concepts are, in theory, of general applicability, we concentrate here on planar frame structures analysed using the nonlinear finite element method and numerical continuation procedures. Using these computational techniques, we show that planar frame structures may exhibit isolated regions of stable equilibria in otherwise unstable post-buckling regimes, or indeed stable equilibria entirely disconnected from the natural structural response. In both cases, the load-carrying capacity of these isolated stable equilibria is greater than the natural structural response of the frames. Using the concept of modal nudging it is possible to "nudge" the frames onto these equilibrium paths of greater load-carrying capacity. Due to the scale invariance of modal nudging

  17. Quantum Mechanical Calculations Of Elastic Properties Of Doped Tetragonal Yttria-Stabilized Zirconium Dioxide

    Directory of Open Access Journals (Sweden)

    Yuriy Natanzon

    2008-01-01

    Full Text Available We report first principles calculations of the electronic and elastic properties of yttriastabilized tetragonal zirconium dioxide doped with metal oxides like: GeO2, TiO2, SiO2,MgO and Al2O3. It is shown that addition of such dopants affects selected elastic propertiesof ZrO2, which is driven by the attraction of electron density by dopant atom and creationof stronger dopant–oxygen bonds. This effect contributes to the increase of superplasticityof doped material.

  18. The first principles study of elastic and thermodynamic properties of ZnSe

    Science.gov (United States)

    Khatta, Swati; Kaur, Veerpal; Tripathi, S. K.; Prakash, Satya

    2018-05-01

    The elastic and thermodynamic properties of ZnSe are investigated using thermo_pw package implemented in Quantum espresso code within the framework of density functional theory. The pseudopotential method within the local density approximation is used for the exchange-correlation potential. The physical parameters of ZnSe bulk modulus and shear modulus, anisotropy factor, Young's modulus, Poisson's ratio, Pugh's ratio and Frantsevich's ratio are calculated. The sound velocity and Debye temperature are obtained from elastic constant calculations. The Helmholtz free energy and internal energy of ZnSe are also calculated. The results are compared with available theoretical calculations and experimental data.

  19. 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.

  20. Elastic and Strength Properties of Heat-Treated Beech and Birch Wood

    Directory of Open Access Journals (Sweden)

    Vlastimil Borůvka

    2018-04-01

    Full Text Available This paper deals with the impact of heat treatment on the elastic and strength properties of two diffuse porous hardwoods, namely Fagus sylvatica and Betula pendula. Two degrees of the heat treatment were used at temperatures of 165 °C and 210 °C. The dynamic and static elasticity modulus, bending strength, impact toughness, hardness, and density were tested. It is already known that an increase in treatment temperature decreases the mechanical properties and, on the other hand, leads to a better shape and dimensional stability. Higher temperatures of the heat treatment correlated with lower elastic and strength properties. In the case of higher temperature treatments, the decline of tested properties was noticeable as a result of serious changes in the chemical composition of wood. It was confirmed that at higher temperature stages of treatment, there was a more pronounced decrease in beech properties compared to those of the birch, which was the most evident in their bending strength and hardness. Our research confirmed that there is no reason to consider birch wood to be of a lesser quality, although it is regarded by foresters as an inferior tree species. After the heat treatment, the wood properties are almost the same as in the case of beech wood.

  1. Thermophysical and elastic properties of titanium carbonitrides containing molybdenum and tungsten

    International Nuclear Information System (INIS)

    Matsuda, Tetsushi; Matsubara, Hideaki

    2013-01-01

    Highlights: ► (Ti,Me)(C,N) sintered bodies were prepared by hot-pressing. ► The thermophysical and elastic properties of the carbonitrides were evaluated. ► The porosities of the specimens were less than 1%. ► The Young’s modulus decreases with increasing Mo content. ► The Debye temperatures decrease with increasing Mo/W content. -- Abstract: Titanium carbonitride has good mechanical properties such as high hardness and high Young’s modulus. It is a major raw material for Ti(C,N)-based cermets, and their properties are strongly dependent on the properties of titanium carbonitrides. The thermophysical and elastic properties of the carbonitride need to be systematically investigated, so as to be used for designing cutting tools and wear-resistant tools. The thermophysical and elastic properties of (Ti,Me)(C,N) (Me = Mo. W) sintered bodies prepared by hot-pressing at 2200 °C were evaluated. The porosities of the specimens were less than 1%. The Young’s modulus decreased with increasing Mo, which seems to be the result of vacancy formation. The thermal expansion coefficient, the thermal conductivity and the Debye temperatures of (Ti,Me)(C,N) sintered bodies decreased with increasing Mo/W content

  2. Elastic properties of carbon phases obtained from C sub 6 sub 0 under pressure: the first example of anisotropic disordered carbon solid

    CERN Document Server

    Brazhkin, V V; Mukhamadiarov, V V; Gromnitskaya, E L; Lyapin, A G; Popova, S V; Stalgorova, O V

    2002-01-01

    We observe an anisotropy of the propagation velocities of longitudinal and transverse ultrasonic waves, as well as of the hardness, for disordered graphite-like samples obtained from the C sub 6 sub 0 fullerite, which is heated to different temperatures under a pressure of 7.5 GPa. The anisotropy of the elastic properties and the hardness is connected to the additional pressure component that occurs in the quasi-hydrostatic experimental conditions. The elastic characteristics of the samples are determined. We propose a model description relating the observed properties of superhard sp sup 2 carbon to its possible structural features and to the mechanism of its formation.

  3. 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.

  4. 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.

  5. Elastic properties of thin poly(vinyl alcohol)–cellulose nanocrystal membranes

    International Nuclear Information System (INIS)

    Pakzad, A; Yassar, R S; Simonsen, J

    2012-01-01

    In spite of extensive studies on the preparation and characterization of nanocomposite materials, the correlation of their properties at the nanoscale with those in bulk is a relatively unexplored area. This is of great importance, especially for materials with potential biomedical applications, where surface properties are as important in determining their applicability as bulk characteristics. In this study, the nanomechanical characteristics of thin poly(vinyl alcohol) (PVOH)–poly(acrylic acid) (PAA)–cellulose nanocrystal (CNC) membranes were studied using the nanoindentation module in an atomic force microscope (AFM) and the properties were compared with the macro-scale properties obtained by tensile tests. In general, the elastic properties measured by nanoindentation followed the same trend as macro-scale tensile tests except for the PVOH 85-PAA 0-CNC 15 sample. In comparison to the macro-scale elastic properties, the measured elastic moduli with AFM were higher. Macro-scale tensile test results indicated that, in the presence of PAA, incorporation of CNCs up to 20 wt% improved the elastic modulus of PVOH, but when no PAA was added, increasing the CNC content above 10 wt% resulted in their agglomeration and degradation in mechanical properties of PVOH. The discrepancy between macro-scale tensile tests and nanoindentation in the PVOH 85-PAA 0-CNC 15 sample was correlated to the high degree of inhomogeneity of CNC dispersion in the matrix. It was found that the composites reinforced with cellulose nanocrystals had smaller indentation imprints and the pile-up effect increased with the increase of cellulose nanocrystal content. (paper)

  6. Theory of elastic thin shells solid and structural mechanics

    CERN Document Server

    Gol'Denveizer, A L; Dryden, H L

    1961-01-01

    Theory of Elastic Thin Shells discusses the mathematical foundations of shell theory and the approximate methods of solution. The present volume was originally published in Russian in 1953, and remains the only text which formulates as completely as possible the different sets of basic equations and various approximate methods of shell analysis emphasizing asymptotic integration. The book is organized into five parts. Part I presents the general formulation and equations of the theory of shells, which are based on the well-known hypothesis of the preservation of the normal element. Part II is

  7. Predicting the elastic properties of double-walled carbon nanotubes by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Zhang Chenli; Shen Huishen

    2008-01-01

    Molecular dynamics simulation is performed on a double-walled carbon nanotube (DWCNT) to predict its elastic properties based on a double-walled shear deformable shell model. By direct buckling measurement, we present here a method for uniquely determining the effective wall thickness for the shell model. Accounting for two different kinds of DWCNTs by adding an inner or outer tube to a fiducial tube, the mechanical properties of DWCNTs are carefully investigated as compared with those of the fiducial tube. It is found that the predicted values of Young's and shear moduli depend strongly on the construction and helicity of DWCNTs, while the dependence on nanotube length is relatively small. The results also confirm that the temperature variation has a significant effect on the elastic properties of DWCNTs

  8. Micro-CT based finite element models for elastic properties of glass-ceramic scaffolds.

    Science.gov (United States)

    Tagliabue, Stefano; Rossi, Erica; Baino, Francesco; Vitale-Brovarone, Chiara; Gastaldi, Dario; Vena, Pasquale

    2017-01-01

    In this study, the mechanical properties of porous glass-ceramic scaffolds are investigated by means of three-dimensional finite element models based on micro-computed tomography (micro-CT) scan data. In particular, the quantitative relationship between the morpho-architectural features of the obtained scaffolds, such as macroscopic porosity and strut thickness, and elastic properties, is sought. The macroscopic elastic properties of the scaffolds have been obtained through numerical homogenization approaches using the mechanical characteristics of the solid walls of the scaffolds (assessed through nanoindentation) as input parameters for the numerical simulations. Anisotropic mechanical properties of the produced scaffolds have also been investigated by defining a suitable anisotropy index. A comparison with morphological data obtained through the micro-CT scans is also presented. The proposed study shows that the produced glass-ceramic scaffolds exhibited a macroscopic porosity ranging between 29% and 97% which corresponds to an average stiffness ranging between 42.4GPa and 36MPa. A quantitative estimation of the isotropy of the macroscopic elastic properties has been performed showing that the samples with higher solid fractions were those closest to an isotropic material. Copyright © 2016 Elsevier Ltd. All rights reserved.

  9. Properties of weak contrast PP reflection/transmission coefficients for weakly anisotropic elastic media

    Czech Academy of Sciences Publication Activity Database

    Pšenčík, Ivan; Martins, J. L.

    2001-01-01

    Roč. 45, č. 2 (2001), s. 176-199 ISSN 0039-3169. [ICTCA'99. Trieste, 10.05.1999-14.05.1999] Institutional research plan: CEZ:AV0Z3012916 Keywords : elastic media * anisotropy * seismic reflection Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 0.680, year: 2001

  10. The effect of shock-wave strain on the acoustic and elastic properties of titanium nickelide upon phase transitions

    International Nuclear Information System (INIS)

    Popov, N.N.; Panchenko, A.M.; Sevryugina, I.V.; Novikov, S.A.

    2002-01-01

    The data are obtained for the influence of preliminary plastic deformation of titanium nickelide in an austenitic state on the character of its elastic properties variation during various type phase transitions. It is shown that the defect structure evolution occurring as a result of shock wave loading has a combined ambiguous effect on microstructural mechanisms being the basis for martensitic phase transformations. Shock wave loading is stated to stimulate the dislocation-displacement mechanism of R-phase formation and to increase the stability of R-phase to R→B19'-transition [ru

  11. 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.

  12. 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

  13. Molecular modeling of the elastomeric properties of repeating units and building blocks of resilin, a disordered elastic protein.

    Science.gov (United States)

    Khandaker, Md Shahriar K; Dudek, Daniel M; Beers, Eric P; Dillard, David A; Bevan, David R

    2016-08-01

    The mechanisms responsible for the properties of disordered elastomeric proteins are not well known. To better understand the relationship between elastomeric behavior and amino acid sequence, we investigated resilin, a disordered rubber-like protein, found in specialized regions of the cuticle of insects. Resilin of Drosophila melanogaster contains Gly-rich repetitive motifs comprised of the amino acids, PSSSYGAPGGGNGGR, which confer elastic properties to resilin. The repetitive motifs of insect resilin can be divided into smaller partially conserved building blocks: PSS, SYGAP, GGGN and GGR. Using molecular dynamics (MD) simulations, we studied the relative roles of SYGAP, and its less common variants SYSAP and TYGAP, on the elastomeric properties of resilin. Results showed that SYGAP adopts a bent structure that is one-half to one-third the end-to-end length of the other motifs having an equal number of amino acids but containing SYSAP or TYGAP substituted for SYGAP. The bent structure of SYGAP forms due to conformational freedom of glycine, and hydrogen bonding within the motif apparently plays a role in maintaining this conformation. These structural features of SYGAP result in higher extensibility compared to other motifs, which may contribute to elastic properties at the macroscopic level. Overall, the results are consistent with a role for the SYGAP building block in the elastomeric properties of these disordered proteins. What we learned from simulating the repetitive motifs of resilin may be applicable to the biology and mechanics of other elastomeric biomaterials, and may provide us the deeper understanding of their unique properties. Copyright © 2016 Elsevier Ltd. All rights reserved.

  14. High-Energy antipp and pp Elastic Scattering and Nucleon Structure

    International Nuclear Information System (INIS)

    Islam, M.M.; Innocente, V.; Fearnley, T.; Sanguinetti, G.

    1987-01-01

    High-energy antipp and pp elastic data from the CERN Collider and the ISR are analyzed in the nucleon valence core model. Diffraction is described by a profile function that incorporates crossing symmetry and saturation of Froissart-Martin bound. The model is found to provide a very satisfactory description of the elastic scattering over the whole range of energy and momentum transfer. Implications of the analysis on QCD models of nucleon structure are pointed out

  15. High-Energy antipp and pp Elastic Scattering and Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Islam, M.M.; Innocente, V.; Fearnley, T.; Sanguinetti, G.

    1987-07-15

    High-energy antipp and pp elastic data from the CERN Collider and the ISR are analyzed in the nucleon valence core model. Diffraction is described by a profile function that incorporates crossing symmetry and saturation of Froissart-Martin bound. The model is found to provide a very satisfactory description of the elastic scattering over the whole range of energy and momentum transfer. Implications of the analysis on QCD models of nucleon structure are pointed out.

  16. Measurements of the Deuteron Elastic Structure Function A(Q2) for 0.7

    International Nuclear Information System (INIS)

    L. C. Alexa; B. D. Anderson; K. A. Aniol; K. Arundell; L. Auerbach; F. T. Baker; J. Berthot; P. Y. Bertin; W. Bertozzi; L. Bimbot; W. U. Boeglin; E. J. Brash; V. Breton; H. Breuer; E. Burtin; J. R. Calarco; L. S. Cardman; C. Cavata; C.-C. Chang; J.-P. Chen; E. Chudakov; E. Cisbani; D. S. Dale; N. Degrande; R. De Leo; A. Deur; N. d'Hose; B. Diederich; J. J. Domingo; M. B. Epstein; L. A. Ewell; J. M. Finn; K. G. Fissum; H. Fonvieille; B. Frois; S. Frullani; H. Gao; J. Gao; F. Garibaldi; A. Gasparian,; S. Gilad; R. Gilman; A. Glamazdin; C. Glashausser; J. Gomez; V. Gorbenko; J.-O. Hansen; R. Holmes; M. Holtrop; C. Howell; G. M. Huber; C. Hyde-Wright; M. Iodice; C. W. de Jager; S. Jaminion; J. Jardillier; M. K. Jones; C. Jutier,; W. Kahl; S. Kato; A. T. Katramatou; J. J. Kelly; S. Kerhoas; A. Ketikyan; M. Khayat; K. Kino; L. H. Kramer; K. S. Kumar; G. Kumbartzki; M. Kuss; G. Lavessiere; A. Leone; J. J. LeRose; M. Liang; R. A. Lindgren; N. Liyanage; G. J. Lolos; R. W. Lourie; R. Madey,; K. Maeda; S. Malov; D. M. Manley; D. J. Margaziotis; P. Markowitz; J. Marroncle; J. Martino; C. J. Martoff; K. McCormick; J. McIntyre; R. L. J. van der Meer; S. Mehrabyan; Z.-E. Meziani; R. Michaels; G. W. Miller; J. Y. Mougey; S. K. Nanda; D. Neyret; E. A. J. M. Offermann; Z. Papandreou; C. F. Perdrisat; R. Perrino; G. G. Petratos; S. Platchkov; R. Pomatsalyuk; D. L. Prout; V. A. Punjabi; T. Pussieux; G. Quemener; R. D. Ransome; O. Ravel; Y. Roblin; D. Rowntree; G. Rutledge; P. M. Rutt; A. Saha; T. Saito; A. J. Sarty; A. Serdarevic,; T. Smith; K. Soldi; P. Sorokin; P. A. Souder; R. Suleiman; J. A. Templon; T. Terasawa; L. Todor; H. Tsubota; H. Ueno; P. E. Ulmer; G. M. Urciuoli; L. Van Hoorebeke; P. Vernin; B. Vlahovic; H. Voskanyan; J. W. Watson; L. B. Weinstein; K. Wijesooriya; R. Wilson; B. B. Wojtsekhowski; D. G. Zainea; W-M. Zhang; J. Zhao; Z.-L. Zhou

    1999-01-01

    The deuteron elastic structure function A(Q 2 ) has been extracted in the range 0.7 2 2 from cross section measurements of elastic electron-deuteron scattering in coincidence using the Hall A Facility of Jefferson Laboratory. The data are compared to theoretical models, based on the impulse approximation with the inclusion of meson-exchange currents, and to predictions of quark dimensional scaling and perturbative quantum chromodynamics

  17. Anisotropic elastic and thermal properties of titanium borides by first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Liang; Gao, Yimin [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China); Xiao, Bing [Department of Physics and Quantum Theory Group, School of Science and Engineering, Tulane University, New Orleans, LA 70118 (United States); Li, Yefei, E-mail: yefeili@126.com [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China); Wang, Guoliang [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049 (China)

    2013-12-05

    Highlights: •Elastic properties of titanium borides are calculated by first principles calculation. •Thermodynamical stability of titanium borides is analyzed. •Heat capacity and thermal expansion coefficient for titanium borides are calculated and compared. •Grüneisen parameters of titanium borides are calculated. -- Abstract: The anisotropic elastic and thermal expansions of the titanium borides (TiB{sub 2}, Ti{sub 3}B{sub 4}, TiB{sub P}nma and TiB{sub F}m3{sup ¯}m) are calculated from first-principles using density functional theory. All borides show different anisotropic elastic properties; the bulk, shear and Young’s moduli are consistent with those determined experimentally. The temperature dependence of thermal expansions is mainly caused by the restoration of thermal energy due to phonon excitations at low temperature. When the temperature is higher than 500 K, the volumetric coefficient is increased linearly by increasing temperature. Meanwhile, the heat capacities of titanium borides are obtained based on the knowledge of thermal expansion coefficient and the elasticity, the calculations are in good agreement with the experiments.

  18. Size-dependent elastic moduli and vibrational properties of fivefold twinned copper nanowires

    Science.gov (United States)

    Zheng, Y. G.; Zhao, Y. T.; Ye, H. F.; Zhang, H. W.

    2014-08-01

    Based on atomistic simulations, the elastic moduli and vibration behaviors of fivefold twinned copper nanowires are investigated in this paper. Simulation results show that the elastic (i.e., Young’s and shear) moduli exhibit size dependence due to the surface effect. The effective Young’s modulus is found to decrease slightly whereas the effective shear modulus increases slightly with the increase in the wire radius. Both moduli tend to approach certain values at a larger radius and can be suitably described by core-shell composite structure models. Furthermore, we show by comparing simulation results and continuum predictions that, provided the effective Young’s and shear moduli are used, classic elastic theory can be applied to describe the small-amplitude vibration of fivefold twinned copper nanowires. Moreover, for the transverse vibration, the Timoshenko beam model is more suitable because shear deformation becomes apparent.

  19. Size-dependent elastic moduli and vibrational properties of fivefold twinned copper nanowires

    International Nuclear Information System (INIS)

    Zheng, Y G; Zhao, Y T; Ye, H F; Zhang, H W

    2014-01-01

    Based on atomistic simulations, the elastic moduli and vibration behaviors of fivefold twinned copper nanowires are investigated in this paper. Simulation results show that the elastic (i.e., Young’s and shear) moduli exhibit size dependence due to the surface effect. The effective Young’s modulus is found to decrease slightly whereas the effective shear modulus increases slightly with the increase in the wire radius. Both moduli tend to approach certain values at a larger radius and can be suitably described by core-shell composite structure models. Furthermore, we show by comparing simulation results and continuum predictions that, provided the effective Young’s and shear moduli are used, classic elastic theory can be applied to describe the small-amplitude vibration of fivefold twinned copper nanowires. Moreover, for the transverse vibration, the Timoshenko beam model is more suitable because shear deformation becomes apparent. (paper)

  20. Sound transmission through lined, composite panel structures: Transversely isotropic poro-elastic model

    Science.gov (United States)

    Kim, Jeong-Woo

    A joint experimental and analytical investigation of the sound transmission loss (STL) and two-dimensional free wave propagation in composite sandwich panels is presented here. An existing panel, a Nomex honeycomb sandwich panel, was studied in detail. For the purpose of understanding the typical behavior of sandwich panels, a composite structure comprising two aluminum sheets with a relatively soft, poro-elastic foam core was also constructed and studied. The cores of both panels were modeled using an anisotropic (transversely isotropic) poro-elastic material theory. Several estimation methods were used to obtain the material properties of the honeycomb core and the skin plates to be used in the numerical calculations. Appropriate values selected from among the estimates were used in the STL and free wave propagation models. The prediction model was then verified in two ways: first, the calculated wave speeds and STL of a single poro-elastic layer were numerically verified by comparison with the predictions of a previously developed isotropic model. Secondly, to physically validate the transversely isotropic model, the measured STL and the phase speeds of the sandwich panels were compared with their predicted values. To analyze the actual treatment of a fuselage structure, multi-layered configurations, including a honeycomb panel and several layers such as air gaps, acoustic blankets and membrane partitions, were formulated. Then, to find the optimal solution for improving the sound barrier performance of an actual fuselage system, air layer depth and glass fiber lining effects were investigated by using these multi-layer models. By using the free wave propagation model, the first anti-symmetric and symmetric modes of the sandwich panels were characterized to allow the identification of the coincidence frequencies of the sandwich panel. The behavior of the STL could then be clearly explained by comparison with the free wave propagation solutions. By performing a

  1. Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF{sub 3} (X = K, Rb, Cs) cubic perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Li, Li; Wang, Y.-J. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Liu, D.-X.; Ma, C.-G. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Brik, M.G., E-mail: mikhail.brik@ut.ee [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411 (Estonia); Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa (Poland); Suchocki, A. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Institute of Physics, Kazimierz Wielki University, Weyssenhoffa 11, 85-072 Bydgoszcz (Poland); Piasecki, M. [Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa (Poland); Reshak, A.H. [New Technologies – Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)

    2017-02-15

    Three fluoroperovskites with the general formula XCaF{sub 3} (X = K, Rb, Cs) have been systematically studied using the first-principles methods. The structural, electronic, optical, elastic and thermodynamic properties of these three compounds were calculated at the ambient and elevated hydrostatic pressure. Variation of all these properties with pressure was analyzed; it was shown that the structural and elastic constants change linearly with increased pressure, whereas the calculated band gaps follow the quadratic dependence on pressure. Influence of the first cation variation (K – Rb – Cs) on these properties was discussed. Elastic anisotropy (directional dependence of the Young moduli) of these compounds was modeled and analyzed for the first time. - Highlights: • Three cubic perovskites XCaF{sub 3} (X = K, Rb, Cs) were studied by ab initio methods. • Systematic variation of physical properties with the first cation change was traced. • Pressure effects on physical properties were calculated and modeled. • Debye temperature and Grüneisen constant for all materials were calculated for the first time. • Elastic anisotropy was visualized by plotting Young moduli directional dependences.

  2. Material and elastic properties of Al-tobermorite in ancient roman seawater concrete

    KAUST Repository

    Jackson, Marie D.

    2013-05-28

    The material characteristics and elastic properties of aluminum-substituted 11 Å tobermorite in the relict lime clasts of 2000-year-old Roman seawater harbor concrete are described with TG-DSC and 29Si MAS NMR studies, along with nanoscale tomography, X-ray microdiffraction, and high-pressure X-ray diffraction synchrotron radiation applications. The crystals have aluminum substitution for silicon in tetrahedral bridging and branching sites and 11.49(3) Å interlayer (002) spacing. With prolonged heating to 350°C, the crystals exhibit normal behavior. The experimentally measured isothermal bulk modulus at zero pressure, K0, 55 ±5 GPa, is less than ab initio and molecular dynamics models for ideal tobermorite with a double-silicate chain structure. Even so, K0, is substantially higher than calcium-aluminum-silicate-hydrate binder (C-A-S-H) in slag concrete. Based on nanoscale tomographic study, the crystal clusters form a well connected solid, despite having about 52% porosity. In the pumiceous cementitious matrix, Al-tobermorite with 11.27 Å interlayer spacing is locally associated with phillipsite, similar to geologic occurrences in basaltic tephra. The ancient concretes provide a sustainable prototype for producing Al-tobermorite in high-performance concretes with natural volcanic pozzolans. © 2013 The American Ceramic Society.

  3. Effect of elastic constants of liquid crystals in their electro-optical properties

    Science.gov (United States)

    Parang, Z.; Ghaffary, T.; Gharahbeigi, M. M.

    Recently following the success of the density functional theory (DFT) in obtaining the structure and thermodynamics of homogeneous and inhomogeneous classical systems such as simple fluids, dipolar fluid and binary hard spheres, this theory was also applied to obtain the density profile of a molecular fluid in between hard planar walls by Kalpaxis and Rickayzen. In the theory of molecular fluids, the direct correlation function (DCF) can be used to calculate the equation of state, free energy, phase transition, elastic constants, etc. It is well known that the hard core molecular models play an important role in understanding complex liquids such as liquid crystals. In this paper, a classical fluid of nonspherical molecules is studied. The required homogeneous (DCF) is obtained by solving Orenstein-Zernike (OZ) integral equation numerically. Some of the molecules in the liquid crystals have a sphere shape and this kind of molecular fluid is considered here. The DCF sphere of the molecular fluid is calculated and it will be shown that the results are in good agreement with the pervious works and the results of computer simulation. Finally the electro-optical properties of ellipsoid liquid crystal using DCF of these molecules are calculated.

  4. 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.

  5. Elastic properties of distorted triangular lattice KNiCl3-family compounds

    International Nuclear Information System (INIS)

    Nishiwaki, Yoichi; Hasegawa, Takumi; Machida, Kenichi; Takeuchi, Yoshio

    2006-01-01

    In order to discuss the condensation of the K 4 -mode in KNiCl 3 -family compounds, the temperature dependences of the elastic compliances of KNiCl 3 , RbMnBr 3 , RbFeBr 3 , and RbCoBr 3 were measured. In each compound, the temperature dependence of the elastic compliances s 33 showed a sharp discontinuity at the point of structural phase transition from a prototype P6 3 /mmc structure. The structural phase transitions of the KNiCl 3 -family compounds are induced by the condensation of the K 4 -mode at the Brilluoin zone boundary in the P6 3 /mmc structure. When the K 4 -mode is regarded as an order parameter η, the Landau free energy includes coupling term η 2 T 3 , where T 3 is an external stress. The experimental results were interpreted satisfactorily on the basis of a phenomenological Landau theory. (author)

  6. Appraisal of elastic follow-up for a generic mechanical structure through two simplified methods

    International Nuclear Information System (INIS)

    Gamboni, S.; Ravera, C.; Stretti, G.; Rebora, A.

    1989-01-01

    Elastic follow-up (EFU) is a complex phenomenon which affects the behaviour of some structural components, especially in high temperature operations. One of the major problems encountered by the designer is the quantitative evaluation of the amount of elastic follow-up that must be taken into account for the structures under examination. In the present paper a review of the guidance furnished by the ASME Code regarding EFU is presented through an application concerning a structural problem in which EFU occurs. This has been carried out with the additional purpose of comparing the percentage EFU obtained by two simplified methods: an inelastic simplified method involving relaxation analysis; the reduced elastic modulus procedure generally used for EFU problems in piping systems. The results obtained demonstrate a substantial agreement between the two methodologies when applied to a general type structure. (author)

  7. Sound transmission through stiffened double-panel structures lined with elastic porous materials

    Science.gov (United States)

    Mathur, Gopal P.; Tran, Boi N.; Bolton, J. S.; Shiau, Nae-Ming

    This paper presents transmission loss prediction models for a periodically stiffened panel and stiffened double-panel structures using the periodic structure theory. The inter-panel cavity in the double-panels structures can be modeled as being separated by an airspace or filled with an elastic porous layer in various configurations. The acoustic behavior of elastic porous layer is described by a theory capable of accounting fully for multi-dimensional wave propagation in such materials. The predicted transmission loss of a single stiffened panel is compared with the measured data.

  8. Temperature dependence of elastic properties in austenite and martensite of Ni-Mn-Ga epitaxial films

    Czech Academy of Sciences Publication Activity Database

    Heczko, Oleg; Seiner, Hanuš; Stoklasová, Pavla; Sedlák, Petr; Sermeus, J.; Glorieux, C.; Backen, A.; Fähler, S.; Landa, Michal

    2018-01-01

    Roč. 145, Feb (2018), s. 298-305 ISSN 1359-6454 R&D Projects: GA ČR GA17-00062S Institutional support: RVO:68378271 ; RVO:61388998 Keywords : magnetic shape memory alloys * elastic properties * surface acoustic waves * Ni 2 MnGa * NiMnGa Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Acoustics (UT-L) Impact factor: 5.301, year: 2016

  9. Evaluation of elastic properties of DLC layers using resonant ultrasound spectroscopy and AFM nanoindentation

    Czech Academy of Sciences Publication Activity Database

    Kocourek, Tomáš; Růžek, Michal; Landa, Michal; Jelínek, Miroslav; Mikšovský, Jan; Kopeček, Jaromír

    2011-01-01

    Roč. 205, č. 2 (2011), S67-S70 ISSN 0257-8972 R&D Projects: GA ČR(CZ) GA101/09/0702 Institutional research plan: CEZ:AV0Z10100522; CEZ:AV0Z20760514 Keywords : RUS-resonant ultrasound spectroscopy * PLD * diamond-like carbon * elastic properties * AFM nanoindentation Subject RIV: BH - Optics, Masers, Lasers Impact factor: 1.867, year: 2011

  10. Relationship between swelling and elastic properties in neutron-irradiated 316 stainless steel

    International Nuclear Information System (INIS)

    Bates, J.F.

    1976-04-01

    The results encompass elastic property measurements on several alloys, which differ in silicon, molybdenum and phosphorus contents but have a nominal 316 stainless steel composition. It is shown that there is a good correlation between the initial shear modulus of the material and the resultant swelling rate of that material. It is also shown that the bias factor concept does not satisfactorily account for the observed compositional sensitivity of swelling in the alloys investigated. 6 fig

  11. Delayed hydride cracking and elastic properties of Excel, a candidate CANDU-SCWR pressure tube material

    International Nuclear Information System (INIS)

    Pan, Z.L.

    2010-01-01

    Excel, a Zr alloy which contains 3.5%Sn, 0.8%Nb and 0.8%Mo, shows high strength, good corrosion resistance, excellent creep-resistance and dimension stability and thus is selected as a candidate pressure tube material for CANDU-SCWR. In the present work, the delayed hydride cracking properties (K IH and the DHC growth rates), the hydrogen solubility and elastic modulus were measured in the irradiated and unirradiated Excel pressure tube material. (author)

  12. Elastic and strength properties of Hanford concrete mixes at room and elevated temperatures

    International Nuclear Information System (INIS)

    Abrams, M.S.; Gillen, M.; Campbell, D.H.

    1979-03-01

    The effects of long-term exposure to elevated temperatures on the physical properties of concrete mixes used in Hanford radioactive waste storage tanks were determined. Temperature had a significant effect on the elastic modulus of concretes. Poisson's ratio determined by the sonic method remained relatively constant. The splitting tensile strength increased rapidly up to 190 days of age. Then strength decreased to about 350 days and either leveled off or increased from that point on. Compressive strength data were erratic

  13. Elastic, dynamical, and electronic properties of LiHg and Li3Hg: First-principles study

    Science.gov (United States)

    Wang, Yan; Hao, Chun-Mei; Huang, Hong-Mei; Li, Yan-Ling

    2018-04-01

    The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2 g mode in Li3Hg is 326.8 cm-1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds.

  14. Chemical structure, network topology, and porosity effects on the mechanical properties of Zeolitic Imidazolate Frameworks

    OpenAIRE

    Tan, J. C.; Bennett, T. D.; Cheetham, A. K.

    2010-01-01

    The mechanical properties of seven zeolitic imidazolate frameworks (ZIFs) based on five unique network topologies have been systematically characterized by single-crystal nanoindentation studies. We demonstrate that the elastic properties of ZIF crystal structures are strongly correlated to the framework density and the underlying porosity. For the systems considered here, the elastic modulus was found to range from 3 to 10 GPa, whereas the hardness property lies between 300 MPa and 1.1 GPa. ...

  15. Ab-initio study of phase stability, elastic and thermodynamic properties of AlY alloy under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Dawei [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Su, Taichao [Institute of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000 (China); Song, Haizhen; Lu, Cheng; Zhong, Zhiguo; Lu, Zhiwen [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Pu, Chunying, E-mail: puchunying@126.com [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China)

    2015-11-05

    Using the particle swarm optimization algorithm combined with first-principles methods, we explore the diagram of AlY alloy up to 250 GPa. It is found that AlDy phase, rather than the experimentally observed B2 phase, is the most stable structure at 0 K and 0–20 GPa. However, our results show that B2 phase can exist as a stable phase at 20–27.6 GPa. At higher pressure, four new high-pressure phases with Cmcm-I, Cmcm-II, I4/mmm and P4/nmm structure are identified for the first time. The hardness, elastic and thermodynamic properties of the newly found phases are investigated and compared with B2 phase. The calculated hardness of AlDy, Cmcm-I, Cmcm-II, I4/mmm and P4/nmm phases is in the range of 7–9 GPa, higher than that of B2 phase. In addition, it is found that AlDy phase is a brittle material at 0 GPa, which changes to a ductile material above 12 GPa. Except for AlDy phase, all the other AlY compounds exhibit completely ductile behavior under pressure. Compared with the other phases, B2 phase is found to have the best ductility and the largest elastic anisotropy over the whole pressure investigated. Moreover, all AlY intermetallics exhibit a nearly elastic isotropy in compressibility but a comparatively large elastic anisotropy in shear. The structural stability, electronic structure, bulk and shear modulus, Debye temperature as well as sound velocities of AlY alloy under pressure are also deeply discussed. - Graphical abstract: Pressure-induced phase transition of AlY alloy up to 250 GPa. - Highlights: • The diagram of AlY alloy was explored and four new stable phases were predicted. • B2 phase shows the largest ductility and elastic anisotropy among AlY alloys. • All AlY alloys exhibit ductile behavior except for AlDy phase under pressure. • All AlY alloys show strong isotropy in compressibility and anisotropy in shear.

  16. Porous Materials - Structure and Properties

    DEFF Research Database (Denmark)

    Nielsen, Anders

    1997-01-01

    The paper presents some viewpoints on the description of the pore structure and the modelling of the properties of the porous building materials. Two examples are given , where it has been possible to connect the pore structure to the properties: Shrinkage of autoclaved aerated concrete...

  17. Optimised robot-based system for the exploration of elastic joint properties.

    Science.gov (United States)

    Frey, M; Burgkart, R; Regenfelder, F; Riener, R

    2004-09-01

    Numerous publications provide measured biomechanical data relating to synovial joints. However, in general, they do not reflect the non-linear elastic joint properties in detail or do not consider all degrees of freedom (DOF), or the quantity of data is sparse. To perform more comprehensive, extended measurements of elastic joint properties, an optimised robot-based approach was developed. The basis was an industrial, high-precision robot that was capable of applying loads to the joint and measuring the joint displacement in 6 DOF. The system was equipped with novel, custom-made control hardware. In contrast to the commonly used sampling rates that are below 100 Hz, a rate of 4 kHz was realised for each DOF. This made it possible to implement advanced, highly dynamic, quasi-continuous closed-loop controllers. Thus oscillations of the robot were avoided, and measurements were speeded up. The stiffness of the entire system was greater than 44 kNm(-1) and 22 Nm deg(-1), and the maximum difference between two successive measurements was less than 0.5 deg. A sophisticated CT-based referencing routine facilitated the matching of kinematic data with the individual anatomy of the tested joint. The detailed detection of the elastic varus-valgus properties of a human knee joint is described, and the need for high spatial resolution is demonstrated.

  18. Analyses of microstructural and elastic properties of porous SOFC cathodes based on focused ion beam tomography

    Science.gov (United States)

    Chen, Zhangwei; Wang, Xin; Giuliani, Finn; Atkinson, Alan

    2015-01-01

    Mechanical properties of porous SOFC electrodes are largely determined by their microstructures. Measurements of the elastic properties and microstructural parameters can be achieved by modelling of the digitally reconstructed 3D volumes based on the real electrode microstructures. However, the reliability of such measurements is greatly dependent on the processing of raw images acquired for reconstruction. In this work, the actual microstructures of La0.6Sr0.4Co0.2Fe0.8O3-δ (LSCF) cathodes sintered at an elevated temperature were reconstructed based on dual-beam FIB/SEM tomography. Key microstructural and elastic parameters were estimated and correlated. Analyses of their sensitivity to the grayscale threshold value applied in the image segmentation were performed. The important microstructural parameters included porosity, tortuosity, specific surface area, particle and pore size distributions, and inter-particle neck size distribution, which may have varying extent of effect on the elastic properties simulated from the microstructures using FEM. Results showed that different threshold value range would result in different degree of sensitivity for a specific parameter. The estimated porosity and tortuosity were more sensitive than surface area to volume ratio. Pore and neck size were found to be less sensitive than particle size. Results also showed that the modulus was essentially sensitive to the porosity which was largely controlled by the threshold value.

  19. On the dynamic Stability of a quadratic-cubic elastic model structure ...

    African Journals Online (AJOL)

    The main substance of this investigation is the determination of the dynamic buckling load of an imperfect quadratic-cubic elastic model structure , which ,in itself, is a Mathematical generalization of some of the many physical structures normally encountered in engineering practice and allied fields. The load function in ...

  20. Effect of temperature and geometric parameters on elastic properties of tungsten nanowire: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Saha, Sourav, E-mail: ssaha09@me.buet.ac.bd; Mojumder, Satyajit; Mahboob, Monon [Department of Mechanical Engineering, Bangladesh University of Engineering and Technology, Dhaka-1000 (Bangladesh); Islam, M. Zahabul [Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802 (United States)

    2016-07-12

    Tungsten is a promising material and has potential use as battery anode. Tungsten nanowires are gaining attention from researchers all over the world for this wide field of application. In this paper, we investigated effect of temperature and geometric parameters (diameter and aspect ratio) on elastic properties of Tungsten nanowire. Aspect ratios (length to diameter ratio) considered are 8:1, 10:1, and 12:1 while diameter of the nanowire is varied from 1-4 nm. For 2 nm diameter sample (aspect ratio 10:1), temperature is varied (10 K ~ 1500 K) to observe elastic behavior of Tungsten nanowire under uniaxial tensile loading. EAM potential is used for molecular dynamic simulation. We applied constant strain rate of 10{sup 9} s{sup −1} to deform the nanowire. Elastic behavior is expressed through stress vs. strain plot. We also investigated the fracture mechanism of tungsten nanowire and radial distribution function. Investigation suggests peculiar behavior of Tungsten nanowire in nano-scale with double peaks in stress vs. strain diagram. Necking before final fracture suggests that actual elastic behavior of the material is successfully captured through atomistic modeling.

  1. 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

  2. Band Gap Properties of Magnetoelectroelastic Grid Structures with Initial Stress

    International Nuclear Information System (INIS)

    Wang Yi-Ze; Li Feng-Ming

    2012-01-01

    The propagation of elastic waves in magnetoelectroelastic grid structures is studied. Band gap properties are presented and the effects of the magnetoelectroelastic coupling and initial stress are considered. Numerical calculations are performed using the plane-wave expansion method. The results show that the band gap width can be tuned by the initial stress. It is hoped that our results will be helpful for designing acoustic filters with magnetoelectroelastic materials and grid structures

  3. Tunable elastic parity-time symmetric structure based on the shunted piezoelectric materials

    Science.gov (United States)

    Hou, Zhilin; Assouar, Badreddine

    2018-02-01

    We theoretically and numerically report on the tunable elastic Parity-Time (PT) symmetric structure based on shunted piezoelectric units. We show that the elastic loss and gain can be archived in piezoelectric materials when they are shunted by external circuits containing positive and negative resistances. We present and discuss, as an example, the strongly dependent relationship between the exceptional points of a three-layered system and the impedance of their external shunted circuit. The achieved results evidence that the PT symmetric structures based on this proposed concept can actively be tuned without any change of their geometric configurations.

  4. Analysis of the effect of the fluid-structure interface on elastic wave velocity in cornea-like structures by OCE and FEM

    International Nuclear Information System (INIS)

    Han, Zhaolong; Li, Jiasong; Singh, Manmohan; Wu, Chen; Liu, Chih-hao; Raghunathan, Raksha; Larin, Kirill V; Vantipalli, Srilatha; Aglyamov, Salavat R; Twa, Michael D

    2016-01-01

    Air-pulse optical coherence elastography (OCE) is a promising technique for quantifying biomechanical properties of the cornea. This technique typically involves imaging and analysis of the propagation of the air-pulse induced elastic waves to reconstruct corneal biomechanical properties using an analytical model. However, the effect of the fluid-structure interface (FSI) at the corneal posterior surface on the elastic wave velocity is not accounted for in many models. In this study, we examined the effect of the FSI with OCE experiments on contact lenses with and without fluid in the posterior gap. Finite element models (FEM), also with and without the FSI, were constructed to simulate the elastic wave propagation based on the OCE measurements. The FEM and OCE results were in good agreement demonstrating the feasibility of the method. To further investigate the effect of the FSI, OCE experiments and subsequent FEM simulations were conducted on in situ rabbit corneas before and after rose bengal/green light corneal collagen cross-linking (RGX). Both the OCE experiments and the FE simulations demonstrated that the FSI significantly reduced the group velocity of the elastic wave, and thus, should be considered when determining corneal biomechanical properties from an appropriate mechanical model. By matching the FEM-calculated velocity to the OCE-measured velocity, the corneal elasticity was quantified. The Young’s modulus of the rabbit cornea before RGX was E  =  65  ±  10 kPa at a controlled intraocular pressure (IOP) of 15 mmHg. After RGX, the Young’s modulus increased to E  =  102  ±  7 kPa at the same IOP. (letter)

  5. Elastic Properties and the Band Gap of AlNxP1-x Semiconductor Alloy: A Comparative Study of Various Ab Initio Approaches

    Directory of Open Access Journals (Sweden)

    M. P. Polak

    2016-01-01

    Full Text Available Structural and elastic properties of AlNxP1-x, a novel semiconductor alloy, are studied from the first principles in both zinc-blende and wurtzite structures. Performances of the finite difference (FD method and the density functional perturbation theory (DFPT are tested and compared. Both of these methods are applied to two different approaches of alloy simulation, a supercell of 16 and 32 atoms (for zinc-blende and wurtzite structures, resp. and the alchemical mixing (AM method, where the pseudopotentials are mixed in an appropriate way to form an alloy. All elastic properties, including the elastic tensors, elastic moduli, Poisson’s ratio, B/G, and relaxation coefficient, as well as lattice parameters are calculated using all said methods. Conclusions about the use of the approaches investigated in this paper and about their performance are drawn. In addition, in both crystal structures, the band gap is studied in the whole composition range using the MBJLDA functional. The band gap bowings are unusually high, which confirms earlier reports.

  6. Composition-Structure-Property Relationships in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, M.; Mauro, J.C.

    2012-01-01

    boroaluminosilicate glasses from peralkaline to peraluminous compositions by substituting Al2O3 for SiO2. Our results reveal a pronounced change in all the measured physical properties (density, elastic moduli, hardness, glass transition temperature, and liquid fragility) around [Al2O3]–[Na2O]=0. The structural......The complicated structural speciation in boroaluminosilicate glasses leads to a mixed network former effect yielding nonlinear variation in many macroscopic properties as a function of chemical composition. Here we study the composition–structure–property relationships in a series of sodium...

  7. Mechanical properties of two-way grid shells optimized considering roundness and elastic stiffness

    International Nuclear Information System (INIS)

    Ogawa, Toshiyuki; Yuta, Nishikawa; Rie, Tateishi; Ohsaki, Makoto

    2002-01-01

    A single-layer two-way grid shell defined by Bezier surface is optimized by coordinates of the control points as design variables. The purpose of this paper is to find optimal shapes considering roundness and elastic stiffness, and to investigate their mechanical properties. The distance of the center of curvature from the specified point is used for formulating the objective function for generating a round shape. Consider next a problem of minimizing the compliance as mechanical performance measure. The compliance is defined by the external work against the static loads applied to the nodes. The mechanically optimal shape is different from the round shape. Therefore, the multi objective optimization problem is formulated for optimizing the two objectives, which are roundness and the elastic stiffness defined by using the compliance. The constraint method is used for obtaining Pareto optimal solutions between the two objectives. We optimize single-layer two-way grid shells with square and rectangle plans. Mechanical properties of the optimal shapes are investigated by compliance and the distributions of axial force and bending moment. The round shape is significantly dominated by the bending moment and its compliance is large. The bending moment of the mechanically optimal shape is not very large, and the latticed shell has large stiffness through axial deformation. A trade-off shape is round enough, and the influence of the bending moment is smaller than that of the optimal round shape and the elastic stiffness is moderately large

  8. Competition of elastic and adhesive properties of carbon nanotubes anchored to atomic force microscopy tips

    International Nuclear Information System (INIS)

    Bernard, Charlotte; Marsaudon, Sophie; Boisgard, Rodolphe; Aime, Jean-Pierre

    2008-01-01

    In this paper we address the mechanical properties of carbon nanotubes anchored to atomic force microscopy (AFM) tips in a detailed analysis of experimental results and exhaustive description of a simple model. We show that volume elastic and surface adhesive forces both contribute to the dynamical AFM experimental signals. Their respective weights depend on the nanotube properties and on an experimental parameter: the oscillation amplitude. To quantify the elastic and adhesive contributions, a simple analytical model is used. It enables analytical expressions of the resonance frequency shift and dissipation that can be measured in the atomic force microscopy dynamical frequency modulation mode. It includes the nanotube adhesive contribution to the frequency shift. Experimental data for single-wall and multi-wall carbon nanotubes compare well to the model predictions for different oscillation amplitudes. Three parameters can be extracted: the distance necessary to unstick the nanotube from the surface and two spring constants corresponding to tube compression and to the elastic force required to overcome the adhesion force

  9. Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part II: Mechanical modeling

    KAUST Repository

    Han, Fei; Azdoud, Yan; Lubineau, Gilles

    2014-01-01

    We present two modeling approaches for predicting the macroscopic elastic properties of carbon nanotubes/polymer composites with thick interphase regions at the nanotube/matrix frontier. The first model is based on local continuum mechanics

  10. Molecular dynamics investigation of the elastic and fracture properties of the R-graphyne under uniaxial tension

    Energy Technology Data Exchange (ETDEWEB)

    Rouhi, Saeed, E-mail: s_rouhi@iaul.ac.ir

    2017-05-15

    In this paper, the mechanical properties of the R-graphynes are investigated by using molecular dynamics simulations. For this purpose, the uniaxial strain is applied on the nanosheets. The effects of R-graphyne chirality and dimension on their fracture and elastic properties are investigated. It is shown that the fracture properties of the armchair R-graphyne are approximately independent from the nanosheet sizes. However, a clear dependence is observed in the fracture properties of the zigzag R-graphyne on the nanosheet dimensions. Comparing the elastic modulus of the armchair and zigzag R-graphynes, it is shown that for the same sizes, the elastic modulus of armchair R-graphyne is approximately equal to 2.5 times of the elastic modulus of the zigzag ones. Pursuing the fracture process of R-graphynes with different chiralities, it is represented that the fracture propagates in the zigzag nanosheet with a higher velocity than the armchair ones.

  11. Comparison of stress and total energy methods for calculation of elastic properties of semiconductors.

    Science.gov (United States)

    Caro, M A; Schulz, S; O'Reilly, E P

    2013-01-16

    We explore the calculation of the elastic properties of zinc-blende and wurtzite semiconductors using two different approaches: one based on stress and the other on total energy as a function of strain. The calculations are carried out within the framework of density functional theory in the local density approximation, with the plane wave-based package VASP. We use AlN as a test system, with some results also shown for selected other materials (C, Si, GaAs and GaN). Differences are found in convergence rate between the two methods, especially in low symmetry cases, where there is a much slower convergence for total energy calculations with respect to the number of plane waves and k points used. The stress method is observed to be more robust than the total energy method with respect to the residual error in the elastic constants calculated for different strain branches in the systems studied.

  12. Structural stability, electronic structure and mechanical properties of actinide carbides AnC (An = U, Np)

    International Nuclear Information System (INIS)

    Manikandan, M.; Santhosh, M.; Rajeswarapalanichamy, R.

    2016-01-01

    Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of actinide carbides AnC (An=U, Np) for three different crystal structures, namely NaCl, CsCl and ZnS. Among the considered structures, NaCl structure is found to be the most stable structure for these carbides at normal pressure. A pressure induced structural phase transition from NaCl to ZnS is observed. The electronic structure reveals that these carbides are metals. The calculated elastic constants indicate that these carbides are mechanically stable at normal pressure.

  13. High Temperature Elastic Properties of Reduced Activation Ferritic-Martensitic (RAFM) Steel Using Impulse Excitation Technique

    Science.gov (United States)

    Tripathy, Haraprasanna; Raju, Subramanian; Hajra, Raj Narayan; Saibaba, Saroja

    2018-03-01

    The polycrystalline elastic constants of an indigenous variant of 9Cr-1W-based reduced activation ferritic-martensitic (RAFM) steel have been determined as a function of temperature from 298 K to 1323 K (25 °C to 1000 °C), using impulse excitation technique (IET). The three elastic constants namely, Young's modulus E, shear modulus G, and bulk modulus B, exhibited significant softening with increasing temperature, in a pronounced non-linear fashion. In addition, clearly marked discontinuities in their temperature variations are noticed in the region, where ferrite + carbides → austenite phase transformation occurred upon heating. Further, the incidence of austenite → martensite transformation upon cooling has also been marked by a step-like jump in both elastic E and shear moduli G. The martensite start M s and M f finish temperatures estimated from this study are, M s = 652 K (379 °C) and M f =580 K (307 °C). Similarly, the measured ferrite + carbide → austenite transformation onset ( Ac 1) and completion ( Ac 3) temperatures are found to be 1126 K and 1143 K (853 °C and 870 °C), respectively. The Poisson ratio μ exhibited distinct discontinuities at phase transformation temperatures; but however, is found to vary in the range 0.27 to 0.29. The room temperature estimates of E, G, and μ for normalized and tempered microstructure are found to be 219 GPa, 86.65 GPa, and 0.27, respectively. For the metastable austenite phase, the corresponding values are: 197 GPa, 76.5 GPa, and 0.29, respectively. The measured elastic properties as well as their temperature dependencies are found to be in good accord with reported estimates for other 9Cr-based ferritic-martensitic steel grades. Estimates of θ D el , the elastic Debye temperature and γ G, the thermal Grüneisen parameter obtained from measured bulk elastic properties are found to be θ D el = 465 K (192 °C) and γ G = 1.57.

  14. FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu4Sb12

    International Nuclear Information System (INIS)

    Shankar, A.; Rai, D.P.; Chettri, Sandeep; Khenata, R.; Thapa, R.K.

    2016-01-01

    We have investigated the electronic structure, elastic and thermoelectric properties of the filled skutterudite CeRu 4 Sb 12 using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) approach is used to perform the calculations presented here. The electronic structure calculation suggests an indirect band gap semiconducting nature of the material with energy band gap of 0.08 eV. The analysis of the elastic constants at relaxed positions reveals the ductile nature of the sample material with covalent contribution in the inter-atomic bonding. The narrow band gap semiconducting nature with high value of Seebeck coefficient suggests the possibility of the thermoelectric application of the material. The analysis of the thermal transport properties confirms the result obtained from the energy band structure of the material with high thermopower and dimensionless figure of merit 0.19 at room temperature.

  15. Trade-off of Elastic Structure and Q in Interpretations of Seismic Attenuation

    Science.gov (United States)

    Deng, Wubing; Morozov, Igor B.

    2017-10-01

    The quality factor Q is an important phenomenological parameter measured from seismic or laboratory seismic data and representing wave-energy dissipation rate. However, depending on the types of measurements and models or assumptions about the elastic structure, several types of Qs exist, such as intrinsic and scattering Qs, coda Q, and apparent Qs observed from wavefield fluctuations. We consider three general types of elastic structures that are commonly encountered in seismology: (1) shapes and dimensions of rock specimens in laboratory studies, (2) geometric spreading or scattering in body-, surface- and coda-wave studies, and (3) reflectivity on fine layering in reflection seismic studies. For each of these types, the measured Q strongly trades off with the (inherently limited) knowledge about the respective elastic structure. For the third of the above types, the trade-off is examined quantitatively in this paper. For a layered sequence of reflectors (e.g., an oil or gas reservoir or a hydrothermal zone), reflection amplitudes and phases vary with frequency, which is analogous to a reflection from a contrast in attenuation. We demonstrate a quantitative equivalence between phase-shifted reflections from anelastic zones and reflections from elastic layering. Reflections from the top of an elastic layer followed by weaker reflections from its bottom can appear as resulting from a low Q within or above this layer. This apparent Q can be frequency-independent or -dependent, according to the pattern of thin layering. Due to the layering, the interpreted Q can be positive or negative, and it can depend on source-receiver offsets. Therefore, estimating Q values from frequency-dependent or phase-shifted reflection amplitudes always requires additional geologic or rock-physics constraints, such as sparseness and/or randomness of reflectors, the absence of attenuation in certain layers, or specific physical mechanisms of attenuation. Similar conclusions about the

  16. On the evaluation of elastic follow-up of a high temperature discontinuous structure

    International Nuclear Information System (INIS)

    Lee, J. M.; Kim, J. B.; Lee, H. Y.; Lee, J. H.

    2003-01-01

    While high temperature structures of LMR experience inelastic deformation such as plasticity and creep due to high temperature operating temperature of 530∼550 .deg. C, geometric nonlinear structures may undergo elastic follow-up behavior due to the interaction between stiff region and weak region. Thus, careful consideration should be given to the design and analysis of high temperature geometric nonlinear structure. In this study, the elastic follow-up behavior of geometric nonlinear structure has been investigated and the current status of design method implemented in the ASME-NH, Japanese BDS, French RCC-MR, and UK R-5 codes to consider elastic follow-up behavior has been reviewed. It has been shown that the ratio of the stiff region and the weak region and the type of loading affect the elastic follow-up behavior greatly from the detailed inelastic analyses of two bar model and L-shaped structure subjected to various loading situation. The applicability and the conservatism of simplified analysis methods implemented among various design codes need to be studied further

  17. Structure and properties of metals

    CERN Document Server

    Kurzydlowski, K J

    1999-01-01

    Metals are one of the most widely used types of engineering materials. Some of their properties, e.g. elastic constants, can be directly related to the nature of the metallic bonds between the atoms. On the other hand, macro- and $9 microstructural features of metals, such as point defects, dislocations, grain boundaries, and second phase particles, control their yield, flow, and fracture stress. Images of microstructural elements can be obtained by modern $9 imaging techniques. Modern computer aided methods can be further used to obtain a quantitative description of these microstructures. These methods take advantage of the progress made in recent years in the field of image processing, $9 mathematical morphology and quantitative stereology. Quantitative description of the microstructures are used for modeling processes taking place under the action of applied load at a given temperature and test (service) environment. $9 These model considerations can be illustrated on the example of an austenitic stainless...

  18. A thermo-elastic model for soft rocks considering structure

    International Nuclear Information System (INIS)

    He, Z.; Zhang, S.; Teng, J.; Xiong, Y.

    2017-01-01

    In the fields of nuclear waste geological deposit, geothermal energy and deep mining, the effects of temperature on the mechanical behaviors of soft rocks cannot be neglected. Experimental data in the literature also showed that the structure of soft rocks cannot be ignored. Based on the super-loading yield surface and the concept of temperature-deduced equivalent stress, a thermo-elastoplastic model for soft rocks is proposed considering the structure. Compared to the super-loading yield surface, only one parameter is added, i.e. the linear thermal expansion coefficient. The predicted results and the comparisons with experimental data in the literature show that the proposed model is capable of simultaneously describing heat increase and heat decrease of soft rocks. A stronger initial structure leads to a greater strength of the soft rocks. Heat increase and heat decrease can be converted between each other due to the change of the initial structure of soft rocks. Furthermore, regardless of the heat increase or heat decrease, a larger linear thermal expansion coefficient or a greater temperature always leads to a much rapider degradation of the structure. The degradation trend will be more obvious for the coupled greater values of linear thermal expansion coefficient and temperature. Lastly, compared to heat decrease, the structure will degrade more easily in the case of heat increase. (authors)

  19. Effect of silver doping on the elastic properties of CdS nanoparticles

    Science.gov (United States)

    Dey, P. C.; Das, R.

    2018-05-01

    CdS and Ag doped CdS (CdS/Ag) nanoparticles have been prepared via chemical method from a Cadmium acetate precursor and Thiourea. The synthesized CdS and CdS/Ag nanoparticles have been characterized by the X-ray Diffraction and High Resolution Transmission Electron Microscope. Here, these nanoparticles have been synthesized at room temperature and all the characterization have also been done at room temperature only. The XRD results reveal that the products are crystalline with cubic zinc blende structure. HRTEM images show that the prepared nanoparticles are nearly spherical in shape. Williamson-Hall method and Size-Strain Plot (SSP) have been used to study the individual contribution of crystalline sizes and lattice strain on the peak broadening of the CdS and CdS/Ag nanoparticles. The different modified model of Williamson-Hall method such as, uniform deformation model, uniform stress deformation model and uniform energy density deformation model and SSP method have been used to calculate the different physical parameter such as lattice strain, stress and energy density for all diffraction peaks of the XRD, corresponding to the CdS and silver doped CdS (CdS/Ag). The obtained results reveal that the average particle size of the prepared CdS and CdS/Ag nanoparticles estimated from the HRTEM images, Williamson-Hall analysis and SSP method are highly correlated with each other. Further, all these result confirms that doping of Ag significantly affects the elastic properties of CdS.

  20. First-principle calculations of the electronic, optical and elastic properties of ZnSiP2 semiconductor

    International Nuclear Information System (INIS)

    Kumar, V.; Tripathy, S.K.

    2014-01-01

    Highlights: • Optical properties of ZnSiP 2 studied under different pressure for stable structure. • Birefringence has been calculated at different wavelengths. • Lattice constants, ħω p , bulk modulus and its derivative have been calculated. • C ij , Y, υ and Zener anisotropic factor have also been estimated. • Our calculated values are relative more close to the experimental values. -- Abstract: The plane wave pseudo-potential method within density functional theory (DFT) has been used to investigate the structural, electronic, optical and elastic properties of ZnSiP 2 chalcopyrite semiconductor. The lattice constants are calculated from the optimized unit cells and compare with the experimental value. The band structure, total density of states (TDOS) and partial density of states (PDOS) have been discussed. The energy gap has been calculated along the Γ direction found to be 1.383 eV, which shows that ZnSiP 2 is pseudo-direct in nature. We have also analyzed the frequency dependent dielectric constant ε(ω) and calculated the birefringence (Δn). The optical properties under three different hydrostatic pressures of 0 GPa, 10 GPa and 20 GPa have been described for the first time in the energy range 0–20 eV. The values of bulk modulus (B), pressure derivative of bulk modulus (B ∗ ), elastic constants (C ij ), Young’s modulus (Y), anisotropic factor (A) and Poisson’s ratio (ν) have been calculated. The calculated values of all above parameters are compared with the available experimental values and the values reported by different workers. A fairly good agreement has been found between them

  1. Structural Properties of Ferroelectric Perovskites

    National Research Council Canada - National Science Library

    Vanderbilt, David

    1998-01-01

    Under this research grant, we carried out realistic first-principles computer calculations of the ground-state and finite-temperature structural and dielectric properties of cubic perovskite materials...

  2. Elastic, electronic properties and intra-atomic bonding in orthorhombic and tetragonal polymorphs of BaZn2As2 from first-principles calculations

    International Nuclear Information System (INIS)

    Shein, I.R.; Ivanovskii, A.L.

    2014-01-01

    Highlights: • α and β polymorphs of BaZn 2 As 2 as a parent phase of the new DMSs are examined. • Structural, elastic, electronic properties are evaluated from first principles. • Inter-atomic bonding picture is discussed. -- Abstract: Very recently, on the example of hole- and spin-doped BaZn 2 As 2 , quite an unexpected area of potential applications of 122-like phases was proposed as a promising platform for searching the new diluted magnetic semiconductors (DMSs) (2013; K. Zhao, et al, Nature Commun. 4:1442). Herein, by means of the first-principles calculations, we have examined in detail the basic structural, elastic, electronic properties and the peculiarities of the inter-atomic bonding in α and β polymorphs of 122-like BaZn 2 As 2 – a parent phase of the new DMSs. Our characterization of these materials covers the optimized structural parameters, the main elastic parameters (elastic constants, bulk, shear, and Young’s moduli, Poisson’s ratio, anisotropy indexes, and Pugh’s criterion), as well as electronic bands and densities of electronic states

  3. Intrinsic defect processes and elastic properties of Ti3AC2 (A = Al, Si, Ga, Ge, In, Sn) MAX phases

    Science.gov (United States)

    Christopoulos, S.-R. G.; Filippatos, P. P.; Hadi, M. A.; Kelaidis, N.; Fitzpatrick, M. E.; Chroneos, A.

    2018-01-01

    Mn+1AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have a combination of advantageous metallic and ceramic properties, and are being considered for structural applications particularly where high thermal conductivity and operating temperature are the primary drivers: for example in nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes and mechanical behaviour of a range of Ti3AC2 phases (A = Al, Si, Ga, Ge, In, Sn). Based on the intrinsic defect reaction, it is calculated that Ti3SnC2 is the more radiation-tolerant 312 MAX phase considered herein. In this material, the C Frenkel reaction is the lowest energy intrinsic defect mechanism with 5.50 eV. When considering the elastic properties of the aforementioned MAX phases, Ti3SiC2 is the hardest and Ti3SnC2 is the softest. All the MAX phases considered here are non-central force solids and brittle in nature. Ti3SiC2 is elastically more anisotropic and Ti3AlC2 is nearly isotropic.

  4. Flexible and elastic porous poly(trimethylene carbonate) structures for use in vascular tissue engineering

    NARCIS (Netherlands)

    Song, Y.; Kamphuis, Marloes; Zhang Zheng, Z.Z.; Zhang, Z.; Sterk, L.M.Th.; Vermes, I.; Poot, Andreas A.; Feijen, Jan; Grijpma, Dirk W.

    Biocompatible and elastic porous tubular structures based on poly(1,3-trimethylene carbonate), PTMC, were developed as scaffolds for tissue engineering of small-diameter blood vessels. High-molecular-weight PTMC (Mn = 4.37 × 105) was cross-linked by gamma-irradiation in an inert nitrogen atmosphere.

  5. Structure of high excited nuclear states and elastic scattering

    International Nuclear Information System (INIS)

    Zhivopistsev, F.A.; Rzhevskij, E.S.

    1979-01-01

    An approach to a unified description of nuclear reactions and nuclear structure based on the formalism of the quantum Green functions and on the ideas of the theory of finite Fermi systems has been formulated. New structural vertices are introduced, which are responsible for nucleon collectivization in an atomic nucleus and for the excitation of many-phonon, quasideuteron, quasitriton and other configurations. The vertices define both the processes of particle scattering by atomic nuclei (T matrix and optical potentials) and the nuclear structure (secular equations and wave functions). The vertices are determined from the equations with effective many-particle forces Fsub(nm)sup(c). In their turn the Fsub(nm)sup(c) forces are either determined from a comparison of theory and experiment, or calculated from the equations with more fundamental nucleon-nucleon forces in a nucleus. The effective forces Fsub(nm)sup(c) are more universal than the constants of the theory of finite Fermi-systems, which extends the boundaries of applicability of the particle-hole formalism in the description of nuclear processes. In this approach the traditional methods of description of the nuclear structure, based on particular models of hamiltonian and wave functions, acquire a natural interpretation

  6. Unimodal optimal passive electromechanical damping of elastic structures

    International Nuclear Information System (INIS)

    Ben Mekki, O; Bourquin, F; Merliot, E; Maceri, F

    2013-01-01

    In this paper, a new electromechanical damper is presented and used, made of a pendulum oscillating around an alternator axis and connected by a gear to the vibrating structure. In this way, the mechanical energy of the oscillating mass can be transformed into electrical energy to be dissipated when the alternator is branched on a resistor. This damping device is intrinsically non-linear, and the problem of the optimal parameters and of the best placement of this damper on the structure is studied. The optimality criterion chosen here is the maximum exponential time decay rate (ETDR) of the structural response. This criterion leads to new design formulas. The case of a bridge under construction is considered and the analytical results are compared with experimental ones, obtained on a mock-up made of a vertical tower connected to a free-end horizontal beam, to simulate the behavior of a cable-stayed bridge during the erection phase. Up to three electromechanical dampers are placed in order to study the multi-modal damping. The satisfactory agreement between the theoretical model and the experiments suggests that a multi-modal passive damping of electromagnetic type could be effective on lightweight flexible structures, when dampers are suitably placed. (paper)

  7. 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.

  8. An Enhanced Asymptotic Expansion for the Stability of Nonlinear Elastic Structures

    DEFF Research Database (Denmark)

    Christensen, Claus Dencker; Byskov, Esben

    2010-01-01

    A new, enhanced asymptotic expansion applicable to stability of structures made of nonlinear elastic materials is established. The method utilizes “hyperbolic” terms instead of the conventional polynomial terms, covers full kinematic nonlinearity and is applied to nonlinear elastic Euler columns...... with two different types of cross-section. Comparison with numerical results show that our expansion provides more accurate predictions of the behavior than usual expansions. The method is based on an extended version of the principle of virtual displacements that covers cases with auxiliary conditions...

  9. Vacuolar structures can be identified by AFM elasticity mapping

    International Nuclear Information System (INIS)

    Riethmueller, Christoph; Schaeffer, Tilman E.; Kienberger, Ferry; Stracke, Werner; Oberleithner, Hans

    2007-01-01

    Fluid-filled organelles like vesicles, endosomes and pinosomes are inevitable parts of cellular signalling and transport. Endothelial cells, building a barrier between blood and tissue, can form vacuolar organelles. These structures are implicated in upregulated fluid transport across the endothelium under inflammatory conditions. Vacuolar organelles have been described by transmission electron microscopy so far. Here, we present a method that images and mechanically characterizes intracellular structures in whole cells by atomic force microscopy (AFM). After crosslinking the cellular proteins with the fixative glutaraldehyde, plasma membrane depressions become observable, which are scattered around the cell nucleus. Nanomechanical analysis identifies them as spots of reduced stiffness. Scanning electron microscopy confirms their pit-like appearance. In addition, fluorescence microscopy detects an analogous pattern of protein-poor spots, thereby confirming mechanical rigidity to arise from crosslinked proteins. This AFM application opens up a mechanical dimension for the investigation of intracellular organelles

  10. 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)

  11. Modeling the Elastic and Damping Properties of the Multilayered Torsion Bar-Blade Structure of Rotors of Light Helicopters of the New Generation. 1. Finite-Element Approximation of the Torsion Bar

    Science.gov (United States)

    Paimushin, V. N.; Shishkin, V. M.

    2015-11-01

    A prismatic semiquadratic element with a nonclassical approximation of its displacements is suggested for modeling the composite and soft layers of a torsion bar and multilayered plate-rod structures. The stiffness, weight, damping, and geometric stiffness matrices of the above-mentioned element are obtained. Expressions for computing stresses in the finite element under the action of static loads and vibrations in the resonance zone are presented. Test examples confirming the validity of the element suggested are given. An example of finite element determination of the dynamic response of a multilayered torsion bar in the resonant mode is considered.

  12. 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)

  13. Influence of exogenous pigmentation on the optical properties of orthodontic elastic ligatures

    Directory of Open Access Journals (Sweden)

    Alline Birra Nolasco Fernandes

    2012-08-01

    Full Text Available OBJECTIVES: The aim of this study was to assess the optical properties of orthodontic elastic ligatures under the influence of exogenous pigments contained in the daily diet. MATERIAL AND METHODS: For the analysis, colorless (clear elastic segments (ORTHO Organizers, lot 660625A10 were used as received from the manufacturer, and were divided into 8 groups of 3 segments each. Each group was immersed in 200 mL of a solution containing a determined substance, as follows: distilled water (control group, Coca-Cola®, Pomarola brand tomato sauce (Cica®, açai, Jasmine® brand green tea, Royal Blend® black tea brand, Pilão® brand coffee and Palmares® wine brand. All test specimens were immersed in the solutions and kept in an appropriate receptacle for 7 days at 37°C14. After the staining session, the test specimens were washed with distilled water in an ultrasonic vat for 5 min and dried with paper tissues6. The portable digital spectrophotometer Vita Easyshade Compact was used to assess if there was color variation of the test specimens. This variation was quantified and qualified at the initial time (T0 and after staining (T1. RESULTS: These results were analyzed statistically using the software SPSS version 18.0. The Shapiro-Wilk test of normality was applied followed by the one-way analysis of variance and the Tukey's post hoc test. The level of significance adopted was 5%. CONCLUSIONS: From the substances evaluated in this study, those with higher staining potential on esthetic elastic ligatures were black tea, coffee and wine, respectively. Knowing this information, the dentist may advise their patients to avoid certain foods because of elastic staining may occur thus decreasing the aesthetics of the material.

  14. Elastic and Piezoelectric Properties of Boron Nitride Nanotube Composites. Part II; Finite Element Model

    Science.gov (United States)

    Kim, H. Alicia; Hardie, Robert; Yamakov, Vesselin; Park, Cheol

    2015-01-01

    This paper is the second part of a two-part series where the first part presents a molecular dynamics model of a single Boron Nitride Nanotube (BNNT) and this paper scales up to multiple BNNTs in a polymer matrix. This paper presents finite element (FE) models to investigate the effective elastic and piezoelectric properties of (BNNT) nanocomposites. The nanocomposites studied in this paper are thin films of polymer matrix with aligned co-planar BNNTs. The FE modelling approach provides a computationally efficient way to gain an understanding of the material properties. We examine several FE models to identify the most suitable models and investigate the effective properties with respect to the BNNT volume fraction and the number of nanotube walls. The FE models are constructed to represent aligned and randomly distributed BNNTs in a matrix of resin using 2D and 3D hollow and 3D filled cylinders. The homogenisation approach is employed to determine the overall elastic and piezoelectric constants for a range of volume fractions. These models are compared with an analytical model based on Mori-Tanaka formulation suitable for finite length cylindrical inclusions. The model applies to primarily single-wall BNNTs but is also extended to multi-wall BNNTs, for which preliminary results will be presented. Results from the Part 1 of this series can help to establish a constitutive relationship for input into the finite element model to enable the modeling of multiple BNNTs in a polymer matrix.

  15. The ultra-structural organization of the elastic network in the intra- and inter-lamellar matrix of the intervertebral disc.

    Science.gov (United States)

    Tavakoli, J; Elliott, D M; Costi, J J

    2017-08-01

    The inter-lamellar matrix (ILM)-located between adjacent lamellae of the annulus fibrosus-consists of a complex structure of elastic fibers, while elastic fibers of the intra-lamellar region are aligned predominantly parallel to the collagen fibers. The organization of elastic fibers under low magnification, in both inter- and intra-lamellar regions, was studied by light microscopic analysis of histologically prepared samples; however, little is known about their ultrastructure. An ultrastructural visualization of elastic fibers in the inter-lamellar matrix is crucial for describing their contribution to structural integrity, as well as mechanical properties of the annulus fibrosus. The aims of this study were twofold: first, to present an ultrastructural analysis of the elastic fiber network in the ILM and intra-lamellar region, including cross section (CS) and in-plane (IP) lamellae, of the AF using Scanning Electron Microscopy (SEM) and second, to -compare the elastic fiber orientation between the ILM and intra-lamellar region. Four samples (lumbar sheep discs) from adjacent sections (30μm thickness) of anterior annulus were partially digested by a developed NaOH-sonication method for visualization of elastic fibers by SEM. Elastic fiber orientation and distribution were quantified relative to the tangential to circumferential reference axis. Visualization of the ILM under high magnification revealed a dense network of elastic fibers that has not been previously described. Within the ILM, elastic fibers form a complex network, consisting of different size and shape fibers, which differed to those located in the intra-lamellar region. For both regions, the majority of fibers were oriented near 0° with respect to tangential to circumferential (TCD) direction and two minor symmetrical orientations of approximately±45°. Statistically, the orientation of elastic fibers between the ILM and intra-lamellar region was not different (p=0.171). The present study used

  16. Low frequency elastic properties of glasses at low temperatures - implications on the tunneling model

    International Nuclear Information System (INIS)

    Raychaudhuri, A.K.; Hunklinger, S.

    1984-01-01

    We have measured the low frequency elastic properties of dielectric, normal conducting and superconducting metallic glasses at audio-frequencies (fapprox.=1 kHz) and temperatures down to 10 mK. Our results are discussed in the framework of the tunneling model of glasses. The major assumption of the tunneling model regarding the tunneling states with long relaxation time has been verified, but discrepancies to high frequency measurements have been found. In addition, our experiments on superconducting metallic glasses seem to indicate that the present treatment of the electron-tunneling state interaction is not sufficient. (orig.)

  17. 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)

  18. Laser-Ultrasonic Measurement of Elastic Properties of Anodized Aluminum Coatings

    Science.gov (United States)

    Singer, F.

    Anodized aluminum oxide plays a great role in many industrial applications, e.g. in order to achieve greater wear resistance. Since the hardness of the anodized films strongly depends on its processing parameters, it is important to characterize the influence of the processing parameters on the film properties. In this work the elastic material parameters of anodized aluminum were investigated using a laser-based ultrasound system. The anodized films were characterized analyzing the dispersion of Rayleigh waves with a one-layer model. It was shown that anodizing time and temperature strongly influence Rayleigh wave propagation.

  19. Evaluation of aortic elastic properties in patients with exaggerated systolic blood pressure response to exercise testing.

    Science.gov (United States)

    Kilicaslan, Baris; Eren, Nihan Kahya; Nazlı, Cem

    2015-01-01

    We aimed to evaluate the aortic elastic properties in subjects with hypertensive response to exercise stress test (HRE). Sixty-six patients were divided into two groups (33 patients in HRE group and 33 patients in normotensive group). Baseline demographic characteristics were similar. The mean aortic stiffness index (ASI) was significantly higher (p=0.001) whereas aortic distensibility (AD) was significantly lower (p=0.029) in patients suggesting HRE. The C-reactive protein levels of patients with HRE was higher in the HRE group (p=0.03). AD was significantly correlated with age (r=-0.406, pHRE.

  20. Characterization of elastic-viscoplastic properties of an AS4/PEEK thermoplastic composite

    Science.gov (United States)

    Yoon, K. J.; Sun, C. T.

    1991-01-01

    The elastic-viscoplastic properties of an AS4/PEEK (APC-2) thermoplastic composite were characterized at 24 C (75 F) and 121 C (250 F) by using a one-parameter viscoplasticity model. To determine the strain-rate effects, uniaxial tension tests were performed on unidirectional off-axis coupon specimens with different monotonic strain rates. A modified Bodner and Partom's model was also used to describe the viscoplasticity of the thermoplastic composite. The experimental results showed that viscoplastic behavior can be characterized quite well using the one-parameter overstress viscoplasticity model.

  1. Density functional study of vibrational, thermodynamic and elastic properties of ZrCo and ZrCoX3 (X = H, D and T) compounds

    International Nuclear Information System (INIS)

    Chattaraj, D.; Parida, S.C.; Dash, Smruti; Majumder, C.

    2015-01-01

    Highlights: • The physico-chemical properties of ZrCo and its hydrides were studied. • The isotope effect on vibrational and thermodynamic properties was investigated. • The changes in elastic properties due to hydrogenation of ZrCo were investigated. • Thermodynamics properties of ZrCo and its hydrides were calculated. - Abstract: The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX 3 (X = H, D and T) are reported. While the electronic structure calculations are performed using plane wave pseudopotential approach, the effect of isotopes on the vibrational and thermodynamic properties has been demonstrated through frozen phonon approach. The results reveal significant difference between the ZrCoH 3 and its isotopic analogs in terms of phonon frequencies and zero point energies. For example, the energy gap between optical and acoustic modes reduces in the order of ZrCoT 3 > ZrCoD 3 > ZrCoH 3 . The vibrational properties shows that the intermetallic ZrCo is dynamically stable whereas ZrCoX 3 (X = H, D and T) are dynamically unstable. The calculated formation energies of ZrCoX 3 , including the ZPE, are −146.7, −158.3 and −164.1 kJ/(mole of ZrCoX 3 ) for X = H, D and T, respectively. In addition, the changes in elastic properties of ZrCo upon hydrogenation have also been investigated. The results show that both ZrCo and ZrCoH 3 are mechanically stable at ambient pressure. The Debye temperatures of both ZrCo and ZrCoH 3 are determined using the calculated elastic moduli

  2. Density functional study of vibrational, thermodynamic and elastic properties of ZrCo and ZrCoX{sub 3} (X = H, D and T) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Chattaraj, D., E-mail: debchem@barc.gov.in [Product Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Parida, S.C.; Dash, Smruti [Product Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Majumder, C. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India)

    2015-04-25

    Highlights: • The physico-chemical properties of ZrCo and its hydrides were studied. • The isotope effect on vibrational and thermodynamic properties was investigated. • The changes in elastic properties due to hydrogenation of ZrCo were investigated. • Thermodynamics properties of ZrCo and its hydrides were calculated. - Abstract: The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX{sub 3} (X = H, D and T) are reported. While the electronic structure calculations are performed using plane wave pseudopotential approach, the effect of isotopes on the vibrational and thermodynamic properties has been demonstrated through frozen phonon approach. The results reveal significant difference between the ZrCoH{sub 3} and its isotopic analogs in terms of phonon frequencies and zero point energies. For example, the energy gap between optical and acoustic modes reduces in the order of ZrCoT{sub 3} > ZrCoD{sub 3} > ZrCoH{sub 3}. The vibrational properties shows that the intermetallic ZrCo is dynamically stable whereas ZrCoX{sub 3} (X = H, D and T) are dynamically unstable. The calculated formation energies of ZrCoX{sub 3}, including the ZPE, are −146.7, −158.3 and −164.1 kJ/(mole of ZrCoX{sub 3}) for X = H, D and T, respectively. In addition, the changes in elastic properties of ZrCo upon hydrogenation have also been investigated. The results show that both ZrCo and ZrCoH{sub 3} are mechanically stable at ambient pressure. The Debye temperatures of both ZrCo and ZrCoH{sub 3} are determined using the calculated elastic moduli.

  3. Structure effects in the elastic scattering for the 16O + 46,50Ti systems

    International Nuclear Information System (INIS)

    Werner, J.C.; Leal, L.A.S.; Munhoz, M.G.; Carlin, N.; Chamon, L.C.; Added, N.; Brage, J.A.P.; Liguori Neto, R.; Coimbra, M.M.; Moura, M.M. de; Souza, F.A.; Suaide, A.A.P.; Szanto, E.M.; Szanto de Toledo, A.; Takahashi, J.

    2007-01-01

    Nuclear structure effects observed in the sub-Coulomb fusion of heavy-ions demand a careful investigation of the reaction cross section and optical potentials near the Coulomb barrier. The elastic scattering for the 16 O + 46,50 Ti systems was investigated in the bombarding energy range 30= lab = 46 Ti and the neutron magic 50 Ti targets. This result is in agreement with the observation of no significant structure effects in the fusion cross section study for the same systems

  4. The elastic-plastic failure assessment diagram of surface cracked structure

    International Nuclear Information System (INIS)

    Ning, J.; Gao, Q.

    1987-01-01

    The simplified NLSM is able to calculate the EPFM parameters and failure assessment curve for the surface cracked structure correctly and conveniently. The elastic-plastic failure assessment curve of surface crack is relevant to crack geometry, loading form and material deformation behaviour. It is necessary to construct the EPFM failure assessment curve of the surface crack for the failure assessment of surface cracked structure. (orig./HP)

  5. Structural Dependence of Physical Properties in Sodium Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, Marcel; Mauro, John C.

    Boroaluminosilicate glasses have found applications in many fields. The extent and nature of the mixing of network formers like SiO2, B2O3, and Al2O3 play an important role in controlling the macroscopic properties. To understand the structure-property correlations in these glasses, we study...... a series of sodium boroaluminosilicate glasses with various [Al2O3]/[SiO2] ratios to access different regimes of sodium behavior. We determine dynamic properties, elastic moduli, and hardness of these glasses. The results reveal an existence of local minimum for density, fragility index, Young’s and shear...

  6. 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.

  7. First-principles study of elastic and thermodynamic properties of orthorhombic OsB4 under high pressure

    Science.gov (United States)

    Yan, Hai-Yan; Zhang, Mei-Guang; Huang, Duo-Hui; Wei, Qun

    2013-04-01

    The first-principles study on the elastic properties, elastic anisotropy and thermodynamic properties of the orthorhombic OsB4 is reported using density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible OsB4 are determined in the pressure range of 0-50 GPa. By the elastic stability criteria, it is predicted that the orthorhombic OsB4 is stable below 50 GPa. By using the quasi-harmonic Debye model, the heat capacity, the coefficient of thermal expansion, and the Grüneisen parameter of OsB4 are also successfully obtained in the present work.

  8. 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.

  9. Measurement of the deuteron elastic structure functions up to large momentum transfers

    International Nuclear Information System (INIS)

    Jager, K. De

    1999-01-01

    The cross section for elastic electron-deuteron scattering was measured in JLab experiment 91-026. The deuteron elastic structure functions A(Q 2 ) and B(Q 2 ) have been extracted from this data. The final results for the ''electric'' structure function A(Q 2 ), in the range of 0.7 less than or equal to Q 2 less than or equal to 6.0 (GeV/c) 2 are presented. Preliminary results for the ''magnetic'' structure function B(Q 2 ) are presented in the range of 0.7 less than or equal to Q 2 less than or equal to 1.35 (GeV/c) 2 . These data are compared with theoretical predictions of both meson-nucleon and quark-gluon based models

  10. Mathematical methods in elasticity imaging

    CERN Document Server

    Ammari, Habib; Garnier, Josselin; Kang, Hyeonbae; Lee, Hyundae; Wahab, Abdul

    2015-01-01

    This book is the first to comprehensively explore elasticity imaging and examines recent, important developments in asymptotic imaging, modeling, and analysis of deterministic and stochastic elastic wave propagation phenomena. It derives the best possible functional images for small inclusions and cracks within the context of stability and resolution, and introduces a topological derivative-based imaging framework for detecting elastic inclusions in the time-harmonic regime. For imaging extended elastic inclusions, accurate optimal control methodologies are designed and the effects of uncertainties of the geometric or physical parameters on stability and resolution properties are evaluated. In particular, the book shows how localized damage to a mechanical structure affects its dynamic characteristics, and how measured eigenparameters are linked to elastic inclusion or crack location, orientation, and size. Demonstrating a novel method for identifying, locating, and estimating inclusions and cracks in elastic...

  11. Foundation calculation for buildings and structures with two elastic characteristics of the foundation using features of Fourier transformsfor finite functions

    Directory of Open Access Journals (Sweden)

    Kurbatskiy Evgeniy Nikolaevich

    2014-01-01

    Full Text Available The problem of a beam resting on elastic foundation often occurs in the analysis of building, geotechnical, highway, and railroad structures. Its solution demands modeling of the mechanical behavior of the beam, the mechanical behavior of the soil as elastic subgrade and the form of interaction between the beam and the soil. The oldest, most famous and most frequently used mechanical model is the one devised by Winkler (1867, in which the beam-supporting soil is modeled as a series of closely spaced, mutually independent, linear elastic vertical springs, which, evidently, provide resistance in direct proportion to the deflection of the beam.The solution is presented for the problem of an Euler–Bernoulli beam supported by an infinite two-parameter Pasternak foundation. The beam is subjected to arbitrarily distributed or concentrated vertical loading along its length. Static response of a beam on an elastic foundation characterized by two parameters is investigated assuming, that the beam is subjected to external loads and two concentrated edge load. The governing equations of the problem are obtained and solved by pointing out that there is a concentrated edge foundation reaction in addition to a continuous foundation reaction along the beam axis in the case of complete contact in the foundation reactions of the two-parameter foundation model. The proposed method is based on the properties of Fourier transforms of the finite functions. Particular attention is paid to the problem, taking into account the deformation of soil areas outside the beam. The beam model with two foundation coefficients more realistically describes the behavior of strip footings under loading.

  12. Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12

    International Nuclear Information System (INIS)

    Dai, Jianhong; Song, Yan; Yang, Rui

    2014-01-01

    Highlights: • Most alloying elements stabilize Mg 17 Al 12 with negative occupation energy. • The alloying element and oxygen co-existed Mg 17 Al 12 are stable. • Strong bonding interactions existed between alloying element and host atoms. - Abstract: Influence of alloying elements (Ca, Mn, Ni, Cu, Zn, Zr, Sn, and La) and oxygen on stability and elastic properties of Mg 17 Al 12 has been studied by first principles total energy calculations. The occupation preferences of oxygen and alloying elements in Mg 17 Al 12 are identified. Ca, Zr, and La tend to substitute for Mg atoms, Zn, Cu, and Ni prefer to occupy Al site, and Mn and Sn show positive occupation energy for substituting both Mg and Al atoms. The impurity oxygen prefers to occupy interstitial sites surrounded by four Mg atoms regardless the presence of alloying elements in this system. Elastic constants were estimated to evaluate the mechanical stability of alloyed systems. The results show that alloys which own negative occupation energy also satisfy the mechanical stability criteria. Electronic structures were analyzed to clarify the intrinsic mechanisms of how alloying elements and oxygen influence the stability of Mg 17 Al 12 . The stabilization effect of alloying elements and oxygen was found to originate from the strong bonding interaction with the matrix

  13. Biaxial Stretch Improves Elastic Fiber Maturation, Collagen Arrangement, and Mechanical Properties in Engineered Arteries.

    Science.gov (United States)

    Huang, Angela H; Balestrini, Jenna L; Udelsman, Brooks V; Zhou, Kevin C; Zhao, Liping; Ferruzzi, Jacopo; Starcher, Barry C; Levene, Michael J; Humphrey, Jay D; Niklason, Laura E

    2016-06-01

    Tissue-engineered blood vessels (TEVs) are typically produced using the pulsatile, uniaxial circumferential stretch to mechanically condition and strengthen the arterial grafts. Despite improvements in the mechanical integrity of TEVs after uniaxial conditioning, these tissues fail to achieve critical properties of native arteries such as matrix content, collagen fiber orientation, and mechanical strength. As a result, uniaxially loaded TEVs can result in mechanical failure, thrombus, or stenosis on implantation. In planar tissue equivalents such as artificial skin, biaxial loading has been shown to improve matrix production and mechanical properties. To date however, multiaxial loading has not been examined as a means to improve mechanical and biochemical properties of TEVs during culture. Therefore, we developed a novel bioreactor that utilizes both circumferential and axial stretch that more closely simulates loading conditions in native arteries, and we examined the suture strength, matrix production, fiber orientation, and cell proliferation. After 3 months of biaxial loading, TEVs developed a formation of mature elastic fibers that consisted of elastin cores and microfibril sheaths. Furthermore, the distinctive features of collagen undulation and crimp in the biaxial TEVs were absent in both uniaxial and static TEVs. Relative to the uniaxially loaded TEVs, tissues that underwent biaxial loading remodeled and realigned collagen fibers toward a more physiologic, native-like organization. The biaxial TEVs also showed increased mechanical strength (suture retention load of 303 ± 14.53 g, with a wall thickness of 0.76 ± 0.028 mm) and increased compliance. The increase in compliance was due to combinatorial effects of mature elastic fibers, undulated collagen fibers, and collagen matrix orientation. In conclusion, biaxial stretching is a potential means to regenerate TEVs with improved matrix production, collagen organization, and mechanical

  14. Calculating Effective Elastic Properties of Berea Sandstone Using Segmentation-less Method without Targets

    Science.gov (United States)

    Ikeda, K.; Goldfarb, E. J.; Tisato, N.

    2017-12-01

    Digital rock physics (DRP) allows performing common laboratory experiments on numerical models to estimate, for example, rock hydraulic permeability. The standard procedure of DRP involves turning a rock sample into a numerical array using X-ray micro computed tomography (micro-CT). Each element of the array bears a value proportional to the X-ray attenuation of the rock at the element (voxel). However, the traditional DRP methodology, which includes segmentation, over-predicts rock moduli by significant amounts (e.g., 100%). Recently, a new methodology - the segmentation-less approach - has been proposed leading to more accurate DRP estimate of elastic moduli. This new method is based on homogenization theory. Typically, segmentation-less approach requires calibration points from known density objects, known as targets. Not all micro-CT datasets have these reference points. Here, we describe how we perform segmentation- and target-less DRP to estimate elastic properties of rocks (i.e., elastic moduli), which are crucial parameters to perform subsurface modeling. We calculate the elastic properties of a Berea sandstone sample that was scanned at a resolution of 40 microns per voxel. We transformed the CT images into density matrices using polynomial fitting curve with four calibration points: the whole rock, the center of quartz grains, the center of iron oxide grains, and the center of air-filled volumes. The first calibration point is obtained by assigning the density of the whole rock to the average of all CT-numbers in the dataset. Then, we locate the center of each phase by finding local extrema point in the dataset. The average CT-numbers of these center points are assigned the density equal to either pristine minerals (quartz and iron oxide) or air. Next, density matrices are transformed to porosity and moduli matrices by means of an effective medium theory. Finally, effective static bulk and shear modulus are numerically calculated by using a Matlab code

  15. Polymer concentration and properties of elastic turbulence in a von Karman swirling flow

    Science.gov (United States)

    Jun, Yonggun; Steinberg, Victor

    2017-10-01

    We report detailed experimental studies of statistical, scaling, and spectral properties of elastic turbulence (ET) in a von Karman swirling flow between rotating and stationary disks of polymer solutions in a wide, from dilute to semidilute entangled, range of polymer concentrations ϕ . The main message of the investigation is that the variation of ϕ just weakly modifies statistical, scaling, and spectral properties of ET in a swirling flow. The qualitative difference between dilute and semidilute unentangled versus semidilute entangled polymer solutions is found in the dependence of the critical Weissenberg number Wic of the elastic instability threshold on ϕ . The control parameter of the problem, the Weissenberg number Wi, is defined as the ratio of the nonlinear elastic stress to dissipation via linear stress relaxation and quantifies the degree of polymer stretching. The power-law scaling of the friction coefficient on Wi/Wic characterizes the ET regime with the exponent independent of ϕ . The torque Γ and pressure p power spectra show power-law decays with well-defined exponents, which has values independent of Wi and ϕ separately at 100 ≤ϕ ≤900 ppm and 1600 ≤ϕ ≤2300 ppm ranges. Another unexpected observation is the presence of two types of the boundary layers, horizontal and vertical, distinguished by their role in the energy pumping and dissipation, which has width dependence on Wi and ϕ differs drastically. In the case of the vertical boundary layer near the driving disk, wvv is independent of Wi/Wic and linearly decreases with ϕ /ϕ * , while in the case of the horizontal boundary layer wvh its width is independent of ϕ /ϕ * , linearly decreases with Wi/Wic , and is about five times smaller than wvv. Moreover, these Wi and ϕ dependencies of the vertical and horizontal boundary layer widths are found in accordance with the inverse turbulent intensity calculated inside the boundary layers Vθh/Vθh rms and Vθv/Vθv rms , respectively

  16. A compilation of structural property data for computer impact calculation (3/5)

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1988-10-01

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 3 involve structural property data of stainless steel. (author)

  17. A compilation of structural property data for computer impact calculation (2/5)

    International Nuclear Information System (INIS)

    Ikushima, Takeshi

    1988-10-01

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 2 involve structural property data of mild steel. (author)

  18. A compilation of structural property data for computer impact calculation (1/5)

    International Nuclear Information System (INIS)

    Ikushima, Takeshi; Nagata, Norio.

    1988-10-01

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 1 involve structural property data and data processing computer program. (author)

  19. Mechanical Properties for Reliability Analysis of Structures in Glassy Carbon

    CERN Document Server

    Garion, Cédric

    2014-01-01

    Despite its good physical properties, the glassy carbon material is not widely used, especially for structural applications. Nevertheless, its transparency to particles and temperature resistance are interesting properties for the applications to vacuum chambers and components in high energy physics. For example, it has been proposed for fast shutter valve in particle accelerator [1] [2]. The mechanical properties have to be carefully determined to assess the reliability of structures in such a material. In this paper, mechanical tests have been carried out to determine the elastic parameters, the strength and toughness on commercial grades. A statistical approach, based on the Weibull’s distribution, is used to characterize the material both in tension and compression. The results are compared to the literature and the difference of properties for these two loading cases is shown. Based on a Finite Element analysis, a statistical approach is applied to define the reliability of a structural component in gl...

  20. Band structures and localization properties of aperiodic layered phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yan Zhizhong, E-mail: zzyan@bit.edu.cn [Department of Applied Mathematics, Beijing Institute of Technology, Beijing 100081 (China); Zhang Chuanzeng [Department of Civil Engineering, University of Siegen, D-57078 Siegen (Germany)

    2012-03-15

    The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.

  1. Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

    Science.gov (United States)

    Toher, Cormac; Oses, Corey; Plata, Jose J.; Hicks, David; Rose, Frisco; Levy, Ohad; de Jong, Maarten; Asta, Mark; Fornari, Marco; Buongiorno Nardelli, Marco; Curtarolo, Stefano

    2017-06-01

    Thorough characterization of the thermomechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and is one of the main obstacles for the development of effective accelerated materials design strategies. The rapid screening of new potential materials requires highly integrated, sophisticated, and robust computational approaches. We tackled the challenge by developing an automated, integrated workflow with robust error-correction within the AFLOW framework which combines the newly developed "Automatic Elasticity Library" with the previously implemented GIBBS method. The first extracts the mechanical properties from automatic self-consistent stress-strain calculations, while the latter employs those mechanical properties to evaluate the thermodynamics within the Debye model. This new thermoelastic workflow is benchmarked against a set of 74 experimentally characterized systems to pinpoint a robust computational methodology for the evaluation of bulk and shear moduli, Poisson ratios, Debye temperatures, Grüneisen parameters, and thermal conductivities of a wide variety of materials. The effect of different choices of equations of state and exchange-correlation functionals is examined and the optimum combination of properties for the Leibfried-Schlömann prediction of thermal conductivity is identified, leading to improved agreement with experimental results than the GIBBS-only approach. The framework has been applied to the AFLOW.org data repositories to compute the thermoelastic properties of over 3500 unique materials. The results are now available online by using an expanded version of the REST-API described in the Appendix.

  2. Carotid intima-media thickness and elastic properties of aortas in normotensive children of hypertensive parents.

    Science.gov (United States)

    Yildirim, Ali; Kosger, Pelin; Ozdemir, Gokmen; Sahin, Fezan Mutlu; Ucar, Birsen; Kilic, Zubeyir

    2015-09-01

    A significant correlation between hypertension history and high blood pressure has been observed with regard to age, race and gender. Investigating carotid intima-media thickness and aortic stiffness prior to the development of hypertension in children of hypertensive parents enabled us to evaluate these patients for subclinical atherosclerosis. We compared carotid intima-media thickness, aortic strain, distensibility, stiffness indices and elastic modulus in 67 normotensive children whose parents had a diagnosis of essential hypertension and 39 normotensive children with no parental history of hypertension. Although there were no significant differences between the two groups in terms of systolic blood pressure, diastolic blood pressure, average blood pressure and pulse pressure (P>0.05), systolic blood pressures were higher among patients 15 years and older in the study group. No significant differences were noted between the control and study groups regarding interventricular septal thickness, left-ventricular posterior wall thickness, left-ventricular systolic and diastolic diameter and aortic annulus diameter (P>0.05). The left atrium diameter was larger in the study group compared with that in the control group, mainly because of the values of the 15-year-old and older children (P=0.01). The mean, maximum and minimum values of carotid intima-media thickness were significantly different in the study group compared with the control group among all age groups (Pchildren of hypertensive parents compared with the control group (P=0.014, P=0.001, respectively). Although there were no differences between the study and control groups regarding aortic strain, aortic distensibility, elastic modulus and stiffness indices (P>0.05), aortic distensibility was lower, and aortic stiffness indices were higher among children 15 years and older in the study group. An increase in the carotid intima-media thickness in all age groups and a decrease in aortic elastic properties in

  3. Microstructure, elastic deformation behavior and mechanical properties of biomedical β-type titanium alloy thin-tube used for stents.

    Science.gov (United States)

    Tian, Yuxing; Yu, Zhentao; Ong, Chun Yee Aaron; Kent, Damon; Wang, Gui

    2015-05-01

    Cold-deformability and mechanical compatibility of the biomedical β-type titanium alloy are the foremost considerations for their application in stents, because the lower ductility restricts the cold-forming of thin-tube and unsatisfactory mechanical performance causes a failed tissue repair. In this paper, β-type titanium alloy (Ti-25Nb-3Zr-3Mo-2Sn, wt%) thin-tube fabricated by routine cold rolling is reported for the first time, and its elastic behavior and mechanical properties are discussed for the various microstructures. The as cold-rolled tube exhibits nonlinear elastic behavior with large recoverable strain of 2.3%. After annealing and aging, a nonlinear elasticity, considered as the intermediate stage between "double yielding" and normal linear elasticity, is attributable to a moderate precipitation of α phase. Quantitive relationships are established between volume fraction of α phase (Vα) and elastic modulus, strength as well as maximal recoverable strain (εmax-R), where the εmax-R of above 2.0% corresponds to the Vα range of 3-10%. It is considered that the "mechanical" stabilization of the (α+β) microstructure is a possible elastic mechanism for explaining the nonlinear elastic behavior. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. Electronic structure and elasticity of Z-phases in the Cr–Nb–V–N system

    Czech Academy of Sciences Publication Activity Database

    Legut, D.; Pavlů, Jana

    2012-01-01

    Roč. 24, č. 19 (2012), s. 195502-195509 ISSN 0953-8984 R&D Projects: GA ČR(CZ) GAP108/10/1908; GA MŠk(CZ) ED1.1.00/02.0068 Institutional research plan: CEZ:AV0Z20410507 Keywords : ab initio calculations * Z-phase * Cr-Nb-V-N * electronic structure * elasticity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.355, year: 2012

  5. Assessment of longitudinal modulus of elasticity in structural elements of Pinus Caribaea timber beams

    Directory of Open Access Journals (Sweden)

    André Luis Christoforo

    2012-05-01

    Full Text Available The current standard NBR 7190/1997 (Project of Timber Structures makes no reference to tests for determining the stiffness and strength in parts of structural lumber; restricting the analysis to bodies-of-tests with small dimensions and without defects. This paper presents an alternative method to determine the longitudinal modulus of elasticity in timber beams, based on the Finite Element Method, as well as the Inverse Analysis Method with an optimization technique. Results show that the methodology proposed by the Brazilian standard can also be applied to pieces of structural dimensions.

  6. On the modelling of the dynamics of elastically deformable floating structures

    DEFF Research Database (Denmark)

    Seng, Sopheak; Malenica, Sime; Jensen, Jørgen Juncher

    2015-01-01

    In this paper we are reexamining the dynamic equations of an elastically deformable floating structure to identify and evaluate the contribution from the inertia cross coupling terms which commonly have been neglected due to the assumption of small structural deformation. Numerical experiments...... on two vessels, a flexible barge, and a full scale ultra large container vessel, are designed for revealing the magnitude of errors introduced into the numerical solutions when these inertia cross coupling terms have been ignored. The results shows that in realistic conditions with strong structural...

  7. Electrochemical corrosion behavior and elasticity properties of Ti-6Al-xFe alloys for biomedical applications.

    Science.gov (United States)

    Lu, Jinwen; Zhao, Yongqing; Niu, Hongzhi; Zhang, Yusheng; Du, Yuzhou; Zhang, Wei; Huo, Wangtu

    2016-05-01

    The present study is to investigate the microstructural characteristics, electrochemical corrosion behavior and elasticity properties of Ti-6Al-xFe alloys with Fe addition for biomedical application, and Ti-6Al-4V alloy with two-phase (α+β) microstructure is also studied as a comparison. Microstructural characterization reveals that the phase and crystal structure are sensitive to the Fe content. Ti-6Al alloy displays feather-like hexagonal α phase, and Ti-6Al-1Fe exhibits coarse lath structure of hexagonal α phase and a small amount of β phase. Ti-6Al-2Fe and Ti-6Al-4Fe alloys are dominated by elongated, equiaxed α phase and retained β phase, but the size of α phase particle in Ti-6Al-4Fe alloy is much smaller than that in Ti-6Al-2Fe alloy. The corrosion resistance of these alloys is determined in SBF solution at 37 °C. It is found that the alloys spontaneously form a passive oxide film on their surface after immersion for 500 s, and then they are stable for polarizations up to 0 VSCE. In comparison with Ti-6Al and Ti-6Al-4V alloys, Ti-6Al-xFe alloys exhibit better corrosion resistance with lower anodic current densities, larger polarization resistances and higher open-circuit potentials. The passive layers show stable characteristics, and the wide frequency ranges displaying capacitive characteristics occur for high iron contents. Elasticity experiments are performed to evaluate the elasticity property at room temperature. Ti-6Al-4Fe alloy has the lowest Young's modulus (112 GPa) and exhibits the highest strength/modulus ratios as large as 8.6, which is similar to that of c.p. Ti (8.5). These characteristics of Ti-6Al-xFe alloys form the basis of a great potential to be used as biomedical implantation materials. Copyright © 2016 Elsevier B.V. All rights reserved.

  8. Reaction Mechanism and Structure Interplay for Proton Elastic Scattering from Halo Nuclei

    International Nuclear Information System (INIS)

    Crespo, R.; Johnson, R.C.

    1999-01-01

    The aim of this work is to clarify what properties of the projectile w.f. are relevant to describe elastic scattering of halo nuclei from stable nuclei. In particular, we examine how far elastic scattering observables probe correlation effects among projectile nucleons. Our treatment is based on a multiple scattering expansion of the proton-projectile transition amplitude in a form which is well adapted to the weakly bound cluster picture of halo nuclei. In the specific case of 11 Li scattering from protons at 800 MeV/u we show that because core recoil effects are significant, scattering cross sections can not, in general, be deduced from knowledge of the total matter density alone. We advocate that the optical potential concept for the scattering of halo nuclei on protons should be avoided and that the multiple scattering series for the full transition amplitude should be used instead

  9. Reaction mechanism and structure interplay for proton elastic scattering from halo nuclei

    International Nuclear Information System (INIS)

    Crespo, R.; Johnson, R. C.

    1999-01-01

    The aim of this work is to clarify what properties of the projectile w.f. are relevant to describe elastic scattering of halo nuclei from stable nuclei. In particular, we examine how far elastic scattering observables probe correlation effects among projectile nucleons. Our treatment is based on a multiple scattering expansion of the proton-projectile transition amplitude in a form which is well adapted to the weakly bound cluster picture of halo nuclei. In the specific case of 11 Li scattering from protons at 800 MeV/u we show that because core recoil effects are significant, scattering crosssections cannot, in general, be deduced from knowledge of the total matter density alone. We advocate that the optical potential concept for the scattering of halo nuclei on protons should be avoided and that the multiple scattering series for the full transition amplitude should be used instead

  10. Phase stability, electronic, elastic and thermodynamic properties of Al-RE intermetallics in Mg-Al-RE alloy: A first principles study

    Directory of Open Access Journals (Sweden)

    H.L. Chen

    2015-09-01

    Full Text Available Electronic structure and elastic properties of Al2Y, Al3Y, Al2Gd and Al3Gd phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory (DFT. The ground state energy and elastic constants of each phase were calculated, the formation enthalpy (ΔH, bulk modulus (B, shear modulus (G, Young's modulus (E, Poisson's ratio (ν and anisotropic coefficient (A were derived. The formation enthalpy shows that Al2RE is more stable than Al3RE, and Al-Y intermetallics have stronger phase stability than Al-Gd intermetallics. The calculated mechanical properties indicate that all these four intermetallics are strong and hard brittle phases, it may lead to the similar performance when deforming due to their similar elastic constants. The total and partial electron density of states (DOS, Mulliken population and metallicity were calculated to analyze the electron structure and bonding characteristics of the phases. Finally, phonon calculation was conducted, and the thermodynamic properties were obtained and further discussed.

  11. Influence of loading and heating processes on elastic and geomechanical properties of eclogites and granulites

    Directory of Open Access Journals (Sweden)

    Hem Bahadur Motra

    2018-02-01

    Full Text Available Increased knowledge of the elastic and geomechnical properties of rocks is important for numerous engineering and geoscience applications (e.g. petroleum geoscience, underground waste repositories, geothermal energy, earthquake studies, and hydrocarbon exploration. To assess the effect of pressure and temperature on seismic velocities and their anisotropy, laboratory experiments were conducted on metamorphic rocks. P- (Vp and S-wave (Vs velocities were determined on cubic samples of granulites and eclogites with an edge length of 43 mm in a triaxial multianvil apparatus using the ultrasonic pulse emission technique in dependence of changes in pressure and temperature. At successive isotropic pressure states up to 600 MPa and temperatures up to 600 °C, measurements were performed related to the sample coordinates given by the three principal fabric directions (x, y, z representing the foliation (xy-plane, the normal to the foliation (z-direction, and the lineation direction (x-direction. Progressive volumetric strain was logged by the discrete piston displacements. Cumulative errors in Vp and Vs are estimated to be <1%. Microcrack closure significantly contributes to the increase in seismic velocities and decrease in anisotropies for pressures up to 200–250 MPa. Characteristic P-wave anisotropies of about 10% are obtained for eclogite and 3–4% in a strongly retrogressed eclogite as well as granulites. The wave velocities were used to calculate the geomechanical properties (e.g. density, Poisson's ratio, volumetric strain, and elastic moduli at different pressure and temperature conditions. These results contribute to the reliable estimate of geomechanical properties of rocks.

  12. Effect of Water on Elastic and Creep Properties of Self-Standing Clay Films.

    Science.gov (United States)

    Carrier, Benoit; Vandamme, Matthieu; Pellenq, Roland J-M; Bornert, Michel; Ferrage, Eric; Hubert, Fabien; Van Damme, Henri

    2016-02-09

    We characterized experimentally the elastic and creep properties of thin self-standing clay films, and how their mechanical properties evolved with relative humidity and water content. The films were made of clay montmorillonite SWy-2, obtained by evaporation of a clay suspension. Three types of films were manufactured, which differed by their interlayer cation: sodium, calcium, or a mixture of sodium with calcium. The orientational order of the films was characterized by X-ray diffractometry. The films were mechanically solicited in tension, the resulting strains being measured by digital image correlation. We measured the Young's modulus and the creep over a variety of relative humidities, on a full cycle of adsorption-desorption for what concerns the Young's modulus. Increasing relative humidity made the films less stiff and made them creep more. Both the elastic and creep properties depended significantly on the interlayer cation. For the Young's modulus, this dependence must originate from a scale greater than the scale of the clay layer. Also, hysteresis disappeared when plotting the Young's modulus versus water content instead of relative humidity. Independent of interlayer cation and of relative humidity greater than 60%, after a transient period, the creep of the films was always a logarithmic function of time. The experimental data gathered on these mesoscale systems can be of value for modelers who aim at predicting the mechanical behavior of clay-based materials (e.g., shales) at the engineering macroscopic scale from the one at the atomistic scale, for them to validate the first steps of their upscaling scheme. They provide also valuable reference data for bioinspired clay-based hybrid materials.

  13. 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.

  14. Damage detection strategies for aircraft shell-like structures based on propagation guided elastic waves

    International Nuclear Information System (INIS)

    Zak, A; Ostachowicz, W; Krawczuk, M

    2011-01-01

    Damage of aircraft structural elements in any form always present high risks. Failures of these elements can be caused by various reasons including material fatigue or impact leading to damage initiation and growth. Detection of these failures at their earliest stage of development, estimation of their size and location, are one of the most crucial factors for each damage detection method. Structural health monitoring strategies based on propagation of guided elastic waves in structures and wave interaction with damage related discontinuities are very promising tools that offer not only damage detection capabilities, but are also meant to provide precise information about the state of the structures and their remaining lifetime. Because of that various techniques are employed to simulate and mimic the wave-discontinuity interactions. The use of various types of sensors, their networks together with sophisticated contactless measuring techniques are investigated both numerically and experimentally. Certain results of numerical simulations obtained by the use of the spectral finite element method are presented by the authors and related with propagation of guided elastic waves in shell-type aircraft structures. Two types of structures are considered: flat 2D panels with or without stiffeners and 3D shell structures. The applicability of two different damage detection approaches is evaluated in order to detect and localise damage in these structures. Selected results related with the use of laser scanning vibrometry are also presented and discussed by the authors.

  15. Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride

    International Nuclear Information System (INIS)

    Thomas, Siby; Ajith, K M; Valsakumar, M C

    2016-01-01

    Classical molecular dynamics simulations have been performed to analyze the elastic and mechanical properties of two-dimensional (2D) hexagonal boron nitride (h-BN) using a Tersoff-type interatomic empirical potential. We present a systematic study of h-BN for various system sizes. Young’s modulus and Poisson’s ratio are found to be anisotropic for finite sheets whereas they are isotropic for the infinite sheet. Both of them increase with system size in accordance with a power law. It is concluded from the computed values of elastic constants that h-BN sheets, finite or infinite, satisfy Born’s criterion for mechanical stability. Due to the the strong in-plane sp 2 bonds and the small mass of boron and nitrogen atoms, h-BN possesses high longitudinal and shear velocities. The variation of bending rigidity with system size is calculated using the Foppl–von Karman approach by coupling the in-plane bending and out-of-plane stretching modes of the 2D h-BN. (paper)

  16. 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.

  17. Mechanical properties and structure of magnesium alloy AS31

    Directory of Open Access Journals (Sweden)

    A. Hanus

    2008-07-01

    Full Text Available Contemporary materials should possess high mechanical properties, physical and chemical, as well as technological ones, to ensure long and reliable use. The non-ferrous metals alloys used nowadays, including the magnesium alloys, meet the above-mentioned requirements and expectations regarding the contemporary materials.Magnesium alloys are primarily used in aeronautical and automobile industry in wide variety of structural characteristics because of their favorable combination of tensile strength (160 to 365 MPa, elastic modulus (45 GPa, and low density (1 740 kg/m3, which is two-thirds that of aluminum. Magnesium alloys have high strength-to-weight ratio (tensile strength/density, comparable to those of other structural metals. [1-6]Knowledge of the relaxation properties of metal materials at high temperatures is necessary for the verification of susceptibility of castings to the creation of defects during the production process. Temperature limits of materials where highest tension values are generated may be detected with tensile tests under high temperatures. The generated tensions in the casting are a cause of the creation and development of defects. At acoustic emission (hereinafter called the "AE" use, tensile tests at high temperatures may, among other things, be used for analysis of the AE signal sources and set, in more detail, the temperature limit of elastic-plastic deformations existence in the material under examination. The results of the temperature drop where tension at casting cooling is generated or its release at heating are basic data for controlled cooling mode (and temperature of casting knocking out of the form as well as necessary for the thermal mode for the casting tension reduction. [7-9]Knowledge of elastic-plastic properties at elevated temperatures is often important for complex evaluation of magnesium alloys. Objective of the work was focused on determination of changes of elastic-plastic properties of magnesium

  18. Refinement of elastic, poroelastic, and osmotic tissue properties of intervertebral disks to analyze behavior in compression.

    Science.gov (United States)

    Stokes, Ian A F; Laible, Jeffrey P; Gardner-Morse, Mack G; Costi, John J; Iatridis, James C

    2011-01-01

    Intervertebral disks support compressive forces because of their elastic stiffness as well as the fluid pressures resulting from poroelasticity and the osmotic (swelling) effects. Analytical methods can quantify the relative contributions, but only if correct material properties are used. To identify appropriate tissue properties, an experimental study and finite element analytical simulation of poroelastic and osmotic behavior of intervertebral disks were combined to refine published values of disk and endplate properties to optimize model fit to experimental data. Experimentally, nine human intervertebral disks with adjacent hemi-vertebrae were immersed sequentially in saline baths having concentrations of 0.015, 0.15, and 1.5 M and the loss of compressive force at constant height (force relaxation) was recorded over several hours after equilibration to a 300-N compressive force. Amplitude and time constant terms in exponential force-time curve-fits for experimental and finite element analytical simulations were compared. These experiments and finite element analyses provided data dependent on poroelastic and osmotic properties of the disk tissues. The sensitivities of the model to alterations in tissue material properties were used to obtain refined values of five key material parameters. The relaxation of the force in the three bath concentrations was exponential in form, expressed as mean compressive force loss of 48.7, 55.0, and 140 N, respectively, with time constants of 1.73, 2.78, and 3.40 h. This behavior was analytically well represented by a model having poroelastic and osmotic tissue properties with published tissue properties adjusted by multiplying factors between 0.55 and 2.6. Force relaxation and time constants from the analytical simulations were most sensitive to values of fixed charge density and endplate porosity.

  19. 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

  20. 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)

  1. 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

  2. A novel method for biomaterial scaffold internal architecture design to match bone elastic properties with desired porosity.

    Science.gov (United States)

    Lin, Cheng Yu; Kikuchi, Noboru; Hollister, Scott J

    2004-05-01

    An often-proposed tissue engineering design hypothesis is that the scaffold should provide a biomimetic mechanical environment for initial function and appropriate remodeling of regenerating tissue while concurrently providing sufficient porosity for cell migration and cell/gene delivery. To provide a systematic study of this hypothesis, the ability to precisely design and manufacture biomaterial scaffolds is needed. Traditional methods for scaffold design and fabrication cannot provide the control over scaffold architecture design to achieve specified properties within fixed limits on porosity. The purpose of this paper was to develop a general design optimization scheme for 3D internal scaffold architecture to match desired elastic properties and porosity simultaneously, by introducing the homogenization-based topology optimization algorithm (also known as general layout optimization). With an initial target for bone tissue engineering, we demonstrate that the method can produce highly porous structures that match human trabecular bone anisotropic stiffness using accepted biomaterials. In addition, we show that anisotropic bone stiffness may be matched with scaffolds of widely different porosity. Finally, we also demonstrate that prototypes of the designed structures can be fabricated using solid free-form fabrication (SFF) techniques.

  3. Pore Structure Model for Predicting Elastic Wavespeeds in Fluid-Saturated Sandstones

    Science.gov (United States)

    Zimmerman, R. W.; David, E. C.

    2011-12-01

    During hydrostatic compression, in the elastic regime, ultrasonic P and S wave velocities measured on rock cores generally increase with pressure, and reach asymptotic values at high pressures. The pressure dependence of seismic velocities is generally thought to be due to the closure of compliant cracks, in which case the high-pressure velocities must reflect only the influence of the non-closable, equant "pores". Assuming that pores can be represented by spheroids, we can relate the elastic properties to the pore structure using an effective medium theory. Moreover, the closure pressure of a thin crack-like pore is directly proportional to its aspect ratio. Hence, our first aim is to use the pressure dependence of seismic velocities to invert the aspect ratio distribution. We use a simple analytical algorithm developed by Zimmerman (Compressibility of Sandstones, 1991), which can be used for any effective medium theory. Previous works have used overly restrictive assumptions, such as assuming that the stiff pores are spherical, or that the interactions between pores can be neglected. Here, we assume that the rock contains an exponential distribution of crack aspect ratios, and one family of stiff pores having an aspect ratio lying somewhere between 0.01 and 1. We develop our model in two versions, using the Differential Scheme, and the Mori-Tanaka scheme. The inversion is done using data obtained in dry experiments, since pore fluids have a strong effect on velocities and tend to mask the effect of the pore geometry. This avoids complicated joint inversion of dry and wet data, such as done by Cheng and Toksoz (JGR, 1979). Our results show that for many sets of data on sandstones, we can fit very well the dry velocities. Our second aim is to predict the saturated velocities from our pore structure model, noting that at a given differential stress, the pore structure should be the same as for a dry test. Our results show that the Biot-Gassmann predictions always

  4. Elastic properties of a material composed of alternating layers of negative and positive Poisson's ratio

    International Nuclear Information System (INIS)

    Kocer, C.; McKenzie, D.R.; Bilek, M.M.

    2009-01-01

    The theory of elasticity predicts a variety of phenomena associated with solids that possess a negative Poisson's ratio. The fabrication of metamaterials with a 'designed' microstructure that exhibit a Poisson's ratio approaching the thermodynamic limits of 1/2 and -1 increases the likelihood of realising these phenomena for applications. In this work, we investigate the properties of a layered composite, with alternating layers of materials with negative and positive Poisson's ratio approaching the thermodynamic limits. Using the finite element method to simulate uniaxial loading and indentation of a free standing composite, we observed an increase in the resistance to mechanical deformation above the average value of the two materials. Even though the greatest increase in stiffness is gained as the thermodynamic limits are approached, a significant amount of added stiffness can be attained, provided that the Young's modulus of the negative Poisson's ratio material is not less than that of the positive Poisson's ratio material

  5. Calculated Changes in the Elastic Properties of MgCNi3 at the Superconducting Transition

    Directory of Open Access Journals (Sweden)

    R. Abd-Shukor

    2013-01-01

    Full Text Available We calculated the elastic properties of MgCNi3 at the superconducting transition ( using various thermodynamic and acoustic data. From the calculations, a step discontinuity of 8 ppm in the bulk modulus, 7 ppm in the Young’s modulus, and 3 ppm in the longitudinal sound velocity ( is expected at . The step discontinuities at the transition temperature indicated the importance of lattice changes to the superconducting mechanism of MgCNi3. The Debye temperature was calculated to be 460 K. The electron-phonon coupling constants calculated in the weak and strong coupling limits of the BCS theory and the van Hove scenario showed that MgCNi3 is a moderately strong coupled superconductor.

  6. Removal properties of low-thermal-expansion materials with rotating-sphere elastic emission machining

    Directory of Open Access Journals (Sweden)

    Masahiko Kanaoka et al

    2007-01-01

    Full Text Available Optical mirrors used in extreme ultraviolet lithography systems require a figure accuracy and a roughness of about 0.1 nm rms. In addition, mirror substrates must be low-thermal-expansion materials. Thus, in this study, we processed two low-thermal-expansion materials, ULE [K. Hrdina, B. Hanson, P. Fenn, R. Sabia, Proc. SPIE 4688 (2002 454.] (Corning Inc. and Zerodur [I. Mitra, M.J. Davis, J. Alkemper, Rolf Müller, H. Kohlmann, L. Aschke, E. Mörsen, S. Ritter, H. Hack, W. Pannhorst, Proc. SPIE 4688 (2002 462.] (SCHOTT AG, with elastic emission machining (EEM in order to evaluate the removal properties. Consequently, we successfully calculated the respective removal rates, because removal volumes were found to be proportional to process times in EEM. Moreover, we demonstrated that the surface roughness of Zerodur is reduced to 0.1 nm rms in the spatial wavelength range from 100 μm to 1 mm.

  7. Viscoelastic polymer flows and elastic turbulence in three-dimensional porous structures.

    Science.gov (United States)

    Mitchell, Jonathan; Lyons, Kyle; Howe, Andrew M; Clarke, Andrew

    2016-01-14

    Viscoelastic polymer solutions flowing through reservoir rocks have been found to improve oil displacement efficiency when the aqueous-phase shear-rate exceeds a critical value. A possible mechanism for this enhanced recovery is elastic turbulence that causes breakup and mobilization of trapped oil ganglia. Here, we apply nuclear magnetic resonance (NMR) pulsed field gradient (PFG) diffusion measurements in a novel way to detect increased motion of disconnected oil ganglia. The data are acquired directly from a three-dimensional (3D) opaque porous structure (sandstone) when viscoelastic fluctuations are expected to be present in the continuous phase. The measured increase in motion of trapped ganglia provides unequivocal evidence of fluctuations in the flowing phase in a fully complex 3D system. This work provides direct evidence of elastic turbulence in a realistic reservoir rock - a measurement that cannot be readily achieved by conventional laboratory methods. We support the NMR data with optical microscopy studies of fluctuating ganglia in simple two-dimensional (2D) microfluidic networks, with consistent apparent rheological behaviour of the aqueous phase, to provide conclusive evidence of elastic turbulence in the 3D structure and hence validate the proposed flow-fluctuation mechanism for enhanced oil recovery.

  8. Elastic properties of the aorta and factors affecting aortic stiffness in patients with

    Directory of Open Access Journals (Sweden)

    Derya Tok

    2012-09-01

    Full Text Available Objectives: In this study, we evaluated aortic stiffnessand echocardiographic and laboratory factors affectingaortic stiffness in patients with metabolic syndrome(MetS.Materials and methods: Forty-six patients (25 male,mean age 47.3±6.5 years with the diagnosis of MetS accordingto the Adult Treatment Panel III Final Report criteriawere included. Forty-four age and gender matchedhealthy subjects (18 male, mean age 46.0±6.1 yearswere recruited as the control group. Aortic strain, distensibilityand stiffness index were calculated by M-modeechocardiography and diastolic parameters were measured.Results: Left ventricular mass index (LVMI, decelerationtime (DT, isovolumic relaxation time (IVRT wereincreased and mitral E/A ratio was decreased in patientswith MetS compared to controls. In the MetS patients,aortic distensibility was significantly decreased (10.4±3.5cm2.dyn-1.10-6 vs. 12.7±3.4 cm2.dyn-1.10-6, p=0.002,and ASI was significantly increased (6.5±2.0 vs. 3.2±0.8,p<0.001. ASI was positively correlated with triglycerides,fasting glucose, uric acid, hsCRP, LVMI, DT, IVRT andsystolic blood pressure level, and was negatively correlatedwith HDL-cholesterol and mitral E/A ratio. In regressionanalysis, hsCRP (p=0.05 and systolic blood pressurelevel (p<0.001 were independent predictors of ASI.Conclusions: ASI is increased in patients with MetS. Inthese patients; decrease in aortic elasticity properties wasassociated with left ventricular diastolic dysfunction. Highsystolic pressure and hsCRP levels were found to be independentpredictors of ASI.Key words: Metabolic syndrome, Echocardiography,elastic properties of aorta, hsCRP

  9. Quantifying the Elastic Property of Nine Thigh Muscles Using Magnetic Resonance Elastography.

    Science.gov (United States)

    Chakouch, Mashhour K; Charleux, Fabrice; Bensamoun, Sabine F

    2015-01-01

    Pathologies of the muscles can manifest different physiological and functional changes. To adapt treatment, it is necessary to characterize the elastic property (shear modulus) of single muscles. Previous studies have used magnetic resonance elastography (MRE), a technique based on MRI technology, to analyze the mechanical behavior of healthy and pathological muscles. The purpose of this study was to develop protocols using MRE to determine the shear modulus of nine thigh muscles at rest. Twenty-nine healthy volunteers (mean age = 26 ± 3.41 years) with no muscle abnormalities underwent MRE tests (1.5 T MRI). Five MRE protocols were developed to quantify the shear moduli of the nine following thigh muscles at rest: rectus femoris (RF), vastus medialis (VM), vastus intermedius (VI), vastus lateralis (VL), sartorius (Sr), gracilis (Gr), semimembranosus (SM), semitendinosus (ST), and biceps (BC). In addition, the shear modulus of the subcutaneous adipose tissue was analyzed. The gracilis, sartorius, and semitendinosus muscles revealed a significantly higher shear modulus (μ_Gr = 6.15 ± 0.45 kPa, μ_ Sr = 5.15 ± 0.19 kPa, and μ_ ST = 5.32 ± 0.10 kPa, respectively) compared to other tissues (from μ_ RF = 3.91 ± 0.16 kPa to μ_VI = 4.23 ± 0.25 kPa). Subcutaneous adipose tissue had the lowest value (μ_adipose tissue = 3.04 ± 0.12 kPa) of all the tissues tested. The different elasticities measured between the tissues may be due to variations in the muscles' physiological and architectural compositions. Thus, the present protocol could be applied to injured muscles to identify their behavior of elastic property. Previous studies on muscle pathology found that quantification of the shear modulus could be used as a clinical protocol to identify pathological muscles and to follow-up effects of treatments and therapies. These data could also be used for modelling purposes.

  10. On the steady-state structure of shock waves in elastic media and dielectrics

    International Nuclear Information System (INIS)

    Kulikovskii, A. G.; Chugainova, A. P.

    2010-01-01

    A simplified system of equations describing small-amplitude nonlinear quasi-transverse waves in an elastic weakly anisotropic medium with complicated dissipation and dispersion is considered. A simplified system of equations derived for describing the propagation and evolution of one-dimensional weakly nonlinear electromagnetic waves in a weakly anisotropic dielectric is found to be of the same type as the system of equations for quasi-transverse waves in an elastic medium. The steady-state structure of small-amplitude quasi-transverse discontinuities and a large number of admissible discontinuity types is studied using this system of equations. Viscous dissipation is traditionally assumed to be described in terms of the next differentiation order as compared to those constituting the hyperbolic system describing long waves, while the terms responsible for dispersion have an even higher differentiation order.

  11. Structural properties of matrix metalloproteinases.

    Science.gov (United States)

    Bode, W; Fernandez-Catalan, C; Tschesche, H; Grams, F; Nagase, H; Maskos, K

    1999-04-01

    Matrix metalloproteinases (MMPs) are involved in extracellular matrix degradation. Their proteolytic activity must be precisely regulated by their endogenous protein inhibitors, the tissue inhibitors of metalloproteinases (TIMPs). Disruption of this balance results in serious diseases such as arthritis, tumour growth and metastasis. Knowledge of the tertiary structures of the proteins involved is crucial for understanding their functional properties and interference with associated dysfunctions. Within the last few years, several three-dimensional MMP and MMP-TIMP structures became available, showing the domain organization, polypeptide fold and main specificity determinants. Complexes of the catalytic MMP domains with various synthetic inhibitors enabled the structure-based design and improvement of high-affinity ligands, which might be elaborated into drugs. A multitude of reviews surveying work done on all aspects of MMPs have appeared in recent years, but none of them has focused on the three-dimensional structures. This review was written to close the gap.

  12. Attenuation of stress waves in single and multi-layered structures. [mitigation of elastic and plastic stress waves during spacecraft landing

    Science.gov (United States)

    Yang, J. C. S.; Tsui, C. Y.

    1972-01-01

    Analytical and experimental studies were made of the attenuation of the stress waves during passage through single and multilayer structures. The investigation included studies on elastic and plastic stress wave propagation in the composites and those on shock mitigating material characteristics such as dynamic stress-strain relations and energy absorbing properties. The results of the studies are applied to methods for reducing the stresses imposed on a spacecraft during planetary or ocean landings.

  13. MODELING A ROCKET ELASTIC STRUCTURE AS A BECK’S COLUMN UNDER FOLLOWER FORCE

    OpenAIRE

    Brejão, Leandro Forne; Brasil, Reyolando M. L. R. F.

    2017-01-01

    It is intended, in this paper, to develop a mathematical model of an elastic space rocket structure as a Beck’s column excited by a follower (or circulatory) force. This force represents the rocket motor thrust that should be always in the direction of the tangent to the structure deformed axis at the base of the vehicle. We present a simplified two degree of freedom rigid bars discrete model. Its system of two second order nonlinear ordinary differential equations of motion are derived via L...

  14. Precise Measurement of the Deuteron Elastic structure Function A(Q2)

    International Nuclear Information System (INIS)

    D. Abbott; A. Ahmidouch; H. Anklin; J. Arvieux; J. Bail; S. Beedoe; E. J. Beise; L. Bimbot; W. Boeglin; H. Breuer; R. Carlini; N. S. Chant; S. Danagoulian; K. Dow; J.E. Ducret; J. Dunne; R. Ent; L. Ewell; L. Eyraud; C. Furget; M. Garcon; R. Gilman; C. Glashausser; P. Gucye; K. Gustafsson; K. Hafidi; A. Honegger; J. Jourdan; S. Kox; G. Kumbartzki; L. Lu; A. Lung; D. Mack; P. Markowitz; J. McIntyre; D. Meekins; F. Merchez; J. Mitchell; R. Mohring; S. Mtingwa; H. Mrktchyan; D. Pitz; L. Qin; R. Ransome; J.S. Real; P. G. Roos; P. Rutt; R. Sawafta; S. Stepanyan; R. Tieulent; E. Tomasi-Gustafsson; W. Turchinetz; K. Vansyoc; J. Volmer; E. Voutier; W. Vulcan; C. Williamson; S. A. Wood; C. Yan; J. Zhao; W. Zhao

    1999-01-01

    The A(Q 2 ) structure function in elastic electron-deuteron scattering was measured at six momentum transfers Q 2 between 0.66 and 1.80 (GeV/c) 2 in Hall C at Jefferson Laboratory. The scattered electrons and recoil deuterons were detected in coincidence, at a fixed deuteron angle of 60.5 o . These new precise measurements resolve discrepancies between older sets of